Protein sequence
Chain V:
EVVKFMDVXQRSXCHPIETLVDIFQEXPDEIEXIFKPSCVPLMRCGGCCNDEGLECVPTEESNITMQIMRIKPHQGQHIGEMSFLQHNKCECRPKK

Chain W:
EVVKFMDVXQRSXCHPIETLVDIFQEXPDEIEXIFKPSCVPLMRCGGCCNDEGLECVPTEESNITMQIMRIKPHQGQHIGEMSFLQHNKCECRPKK

Chain X:
PELSLKGTQHIMQAGQTLHLQCRGEAAHKWSLPEMVSKESERLSIGKQFCSTLTLNTAQANHTGFXSCKXLAVPTSKTESAIXIFISDTGRPFVEMXSEIPEIIHMTEGRELVIPCRVTSPNITVTLKKFPLDTLIPDGKRIIWDSRKGFIISNATXKEIGLLTCEATVNGHLXKTNXLTHRQTNTIIDVQISTPRPVKLLRGHTLVLNCTATTPLNTRVQMTWSXPDEKNKRASVRRRIDQSHANIFXSVLTIDKMQNKDKGLXTCRVRSGPSFKSVNTSVHIXDKAFITVKHRKQQVLETVAGKRSXRLSMKVKAFPSPEVVWLKDGLPATEKSARXLTRGXSLIIKDVTEEDAGNXTILLSIKQSNVFKNLTATLIVNVKPQIXEKAVSSFPDPALXPLGSRQILTCTAXGIPQPTIKWFWHPCNEESFILDADSNMGNRIESITQRMAIIEGKNKMASTLVVADSRISGIXICIASNKVGTVGRNISFXITDVPNGFHVNLEKMPTEGEDLKLSCTVNKFLXRDVTWILLRTVNNRTMHXSISKQKMAITKEHSITLNLTIMNVSLQDSGTXACRARNVXTGEEILQKKEIT

Chain Y:
DPELSLKGTQHIMQAGQTLHLQCRGEAAHKWSLPEMVSKESERLSIGKQFCSTLTLNTAQANHTGFXSCKXLAVPTSTESAIXIFISDTGRPFVEMXSEIPEIIHMTEGRELVIPCRVTSPNITVTLKKFPLDTLIPDGKRIIWDSRKGFIISNATXKEIGLLTCEATVNGHLXKTNXLTHRQTNTIIDVQISTPRPVKLLRGHTLVLNCTATTPLNTRVQMTWSXPDEKNKRASVRRRIDQSHANIFXSVLTIDKMQNKDKGLXTCRVRSGPSFKSVNTSVHIXDKAFITVKHRKQQVLETVAGKRSXRLSMKVKAFPSPEVVWLKDGLPATEKSARXLTRGXSLIIKDVTEEDAGNXTILLSIKQSNVFKNLTATLIVNVKPQIXEKAVSSFPDPALXPLGSRQILTCTAXGIPQPTIKWFWHPCNHEESFILDADSNMGNRIESITQRMAIIEGKNKMASTLVVADSRISGIXICIASNKVGTVGRNISFXITDVPNGFHVNLEKMPTEGEDLKLSCTVNKFLXRDVTWILLRTVNNRTMHXSISKQKMAITKEHSITLNLTIMNVSLQDSGTXACRARNVXTGEEILQKKEIT

Docking Ligand Ranking
De NovoRankLigand NameSCORESCORE
RB_PEN
SCORE
NORM_HEVATOMS
SCORE
NORM_CRT_HEVATOMS
SCORE
NORM_WEIGHT
SCORE
NORM_CRT_WEIGHT
SCORE
RB_PEN_NORM_CRT_HEVATOMS
SCORE
NORM_CONTACT
  Con.5280460-39.94-35.94-2.85285-16.5716-0.207843-6.92124-14.912-2.66266
113-hydroxy-(9E_11E)-octadecadienoic_acid-84.5836-54.5836-4.02779-30.6582-0.286309-12.7-19.7844-3.84471
2(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-83.9665-59.9665-3.65072-29.5255-0.265396-12.3226-21.0863-3.22948
311-hydroxy-(9Z)-octadecenoic_acid-83.3118-51.3118-3.96723-30.1972-0.280093-12.4807-18.5985-3.7869
4octadeca-1_9-dien-4_6-diyn-3_8_18-triol-83.2838-53.2838-3.96589-30.187-0.286802-12.5767-19.3132-3.78563
5(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene-83.0292-59.0292-3.19343-28.0268-0.232965-11.7107-19.9255-2.86308
6glyceryl_monopalmitate-82.628-42.628-3.59252-29.0548-0.250014-11.9511-14.9895-3.30512
7tetrahydrobisdemethoxycurcumin-82.5328-62.5328-3.58838-29.0213-0.264232-12.1641-21.9886-3.30131
82-[(6Z.9Z_12Z)-heptadeca-6_9_12-trienyI]-6-hydroxybenzoic_acid-81.4234-51.4234-3.01568-27.1411-0.220359-11.3469-17.1411-3.01568
9(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-81.1594-55.1594-3.12152-27.3956-0.226438-11.4255-18.6192-2.89855
10(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-80.9879-58.9879-3.52121-28.4781-0.257623-11.9108-20.7421-3.11492
11[Z_Z]9_12-Octadecadienoic_acid__methyl_ester-80.5319-50.5319-3.83485-29.1896-0.273488-12.1048-18.3158-3.83485
12(3S)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-80.4411-60.4411-3.65641-28.708-0.269605-12.0382-21.5704-3.49744
13(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-80.0038-56.0038-3.47843-28.1321-0.252871-11.741-19.6928-3.07707
14bis(7-hydroxyheptyl)_hexanedioate-79.9774-33.9774-3.07605-26.9966-0.213556-11.0955-11.4692-2.85634
151-methyl-2-((4Z_7Z)-trideca-4_7-dienyl)quinolin-4(1H)-one-79.7508-59.7508-3.19003-27.2744-0.236307-11.4547-20.4345-3.19003
16(Z_Z)-9_12-octadecadienoic_acid-79.5027-51.5027-3.97514-29.2891-0.28452-12.1607-18.9738-3.97514
175-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(3_4-dihy-droxyphenyl)heptan-3-one-79.2919-53.2919-3.04969-26.7652-0.220016-11.1422-17.9889-2.83185
18meso-hannokinol-78.8364-54.8364-3.42767-27.7215-0.249181-11.5697-19.2823-3.15346
19(3R)-1_7-Bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-78.7722-58.7722-3.58056-28.1125-0.264012-11.7885-20.9748-3.28218
201_7-bis(4-hydroxyphenyl)-3-heptanone-78.7169-58.7169-3.57804-28.0927-0.263827-11.7802-20.955-3.42247
21nonadecanoic_acid-78.5988-44.5988-3.7428-28.4889-0.26421-11.7741-16.1653-3.7428
22(5S)-5-hydroxy-7-(3__4-dihydroxyphenyl)-l-phenyl-3-heptanone-78.5207-56.5207-3.41394-27.6105-0.249775-11.548-19.8746-3.14083
23(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-78.4165-56.4165-3.40941-27.5739-0.249444-11.5327-19.838-3.01602
241-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone-78.2485-56.2485-3.26035-27.1272-0.238278-11.3417-19.5003-3.00956
25(5R)-5-hydroxy-1-(4-hydroxyphenyl)-_7-(4-hydroxy-3-methoxyphenyl)-3-heptanone-78.035-54.035-3.1214-26.6876-0.226588-11.1328-18.4797-2.89018
26(5R)-5-hydroxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone-77.9769-51.9769-2.99911-26.3214-0.216367-10.9574-17.545-2.78489
27panaxyol-77.8823-55.8823-4.3268-29.7177-0.318717-12.4574-21.3231-4.09907
282-(3_4-dihydroxyphenyl)_ethyl-O-beta-D-glucopyranosidel-77.7437-55.7437-3.5338-27.7454-0.245791-11.4103-19.894-2.99014
29panaxydol_chlorohydrine-77.7425-51.7425-3.88713-28.6406-0.261918-11.6545-19.0621-3.53375
30methyl_linolenate-77.5432-49.5432-3.69253-28.1063-0.265154-11.6823-17.9574-3.69253
319_10-methylene_octadecanoate-77.4569-45.4569-3.52077-27.643-0.249456-11.4386-16.2228-3.52077
329-hydroxy-(10E)-octadecenoic_acid-77.3467-45.3467-3.68318-28.0351-0.260038-11.5871-16.4364-3.51576
33(7-hydroxyheptyl)_octanedioate-77.2921-45.2921-3.8646-28.4746-0.268967-11.7127-16.6857-3.68057
342-undecyl-4(1H)-quinolone-77.1865-57.1865-3.50848-27.5465-0.257768-11.5373-20.4089-3.50848
3510-hydroxy-(8E)-octadecenoic_acid-77.0647-45.0647-3.66975-27.9329-0.25909-11.5448-16.3341-3.66975
367_12_13-trihydroxybisabola-3_10-diene-76.774-58.774-4.26522-29.2948-0.301835-12.1171-22.4265-4.04074
37(+)-hannokinol-76.72-52.72-3.33565-26.9774-0.242492-11.2591-18.5382-3.0688
38trans-1(3-methoxy-4-hydroxyphenyl)-7-phenyl-5-ol-4_6-dien-3-heptanone-76.6929-54.6929-3.19554-26.588-0.233541-11.1162-18.961-2.94973
39(3R)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-76.5763-56.5763-3.48074-27.3288-0.256653-11.4598-20.1911-3.32941
40Docosane-76.5097-38.5097-3.47771-27.305-0.246339-11.2977-13.7435-3.47771
413-Hydroxy-1_7-bis(4-hydroxyphenyl)-6-heptene-3_5-dione-76.3495-56.3495-3.18123-26.4689-0.233961-11.0897-19.5353-2.93652
429_12-Octadecadienoic_acid__methyl_ester-76.1328-46.1328-3.62537-27.5951-0.258549-11.4436-16.7213-3.62537
43phytol-76.1134-46.1134-3.62445-27.5881-0.254956-11.3884-16.7143-3.4597
44farnesol-76.0688-60.0688-4.7543-30.1879-0.342101-12.5561-23.8383-4.47464
451-(4-hydroxyphenyl)-7-(3__4-dihydroxyphenyl)-1__6-heptadiene-3__5-dione-75.9009-57.9009-3.16254-26.3134-0.234032-11.0473-20.0731-2.91926
46methyl_stearate-75.8456-41.8456-3.61169-27.491-0.254094-11.3488-15.1674-3.61169
47heptadecanoic_acid-75.8291-45.8291-3.99101-28.4174-0.281439-11.7405-17.1748-3.99101
489-octadecenoic_acid-75.595-45.595-3.77975-27.8494-0.268597-11.5353-16.7974-3.77975
49(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one-75.4559-59.4559-3.59314-27.3498-0.269149-11.529-21.5504-3.42982
50cis-4-hexadecenoic_acid-75.2378-49.2378-4.17988-28.7086-0.296923-11.8897-18.7877-4.17988
51dihydro-N-caffeoyltyramine-75.2311-59.2311-3.4196-26.8487-0.249662-11.2215-21.1386-3.00924
529-hydroxy-(10E_12E)-octadecadienoic_acid-75.2037-45.2037-3.58113-27.2583-0.254558-11.2916-16.3845-3.58113
53(3R)-3-hydroxy-12-[(1R_4R_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-75.1728-47.1728-3.26838-26.4333-0.228863-10.8951-16.5876-3.00691
548Z-decaene-4_6-diyne-1-O-beta_-D-glucopyranoside-75.1501-53.1501-3.41592-26.8198-0.242157-11.0999-18.9684-3.13126
55malabaricone_C-75.1411-47.1411-2.89004-25.3641-0.209647-10.5783-15.9126-2.59107
56glucoside_salidroside-75.059-55.059-3.57424-27.2059-0.249947-11.2086-19.9567-3.12746
57cis-oleic_acid-75.024-45.024-3.7512-27.6391-0.266568-11.4482-16.587-3.7512
58linolenic_acid-74.9711-48.9711-3.74855-27.6196-0.270252-11.4953-18.0411-3.74855
59heptadeca-1-ene-9_10-epoxy-4_6-diyne-3_8-diol-74.914-50.914-3.94284-28.0745-0.28552-11.7018-19.0803-3.7457
60(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-74.903-48.903-2.88088-25.2837-0.208982-10.5447-16.5074-2.67511
61(E)-[10]-shogaol-74.8801-46.8801-3.12001-25.9595-0.225227-10.809-16.2524-2.99521
62L-(-)-alpha-monopalmitin-74.7907-34.7907-3.25177-26.299-0.2263-10.8175-12.2336-2.99163
63panaxynol-74.7171-50.7171-4.15095-28.5099-0.303262-11.9184-19.3522-3.93248
64pentadecanoic_acid-74.6917-48.6917-4.39363-29.0484-0.309434-11.996-18.9368-4.39363
651-(2_4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)_1-propanone-74.687-58.687-3.73435-27.5149-0.27232-11.4954-21.6205-3.39486
662-phenylethyl-6-D-glucopyranosid-74.6519-56.6519-3.73259-27.502-0.262581-11.3531-20.8707-3.24573
676-hydroxy-1_7-diphenyl-4-en-3-heptanone-74.6444-58.6444-3.5545-27.0556-0.266255-11.4051-21.2563-3.39293
682-octadecenoic-74.6177-44.6177-3.73088-27.4894-0.265124-11.3862-16.4373-3.73088
69octadecanoic_acid-74.5083-42.5083-3.72541-27.4491-0.262853-11.3425-15.6602-3.72541
70tetrahydrocurcumin-74.5081-50.5081-2.75956-24.836-0.200075-10.3562-16.836-2.4836
713_4-dihydroaucubin-74.4652-54.4652-3.10272-25.8157-0.213771-10.5832-18.882-2.75797
721_7-bis(3_4-dihydroxyphenyl)hepta-4E_6E-dien-3-one-74.4328-54.4328-3.10137-25.8044-0.228088-10.8113-18.8708-2.75677
733_7_11_15-tetramethyl-2-hexadecen-1-ol-74.2853-46.2853-3.5374-26.9255-0.250524-11.14-16.7766-3.3766
741-methyl-2-tridecylquinolin-4(1H)-one-74.2592-50.2592-2.97037-25.3963-0.217437-10.6238-17.1884-2.97037
759_12_15-octadecatrienal-74.2409-48.2409-3.90741-27.8222-0.282909-11.5961-18.0786-3.90741
7610-gingerol-73.9869-41.9869-2.95948-25.3032-0.2111-10.4938-14.3593-2.74025
77rhizobialide-73.9697-47.9697-3.52237-26.8111-0.24953-11.0937-17.3871-3.52237
789S__12S__13S-trihydroxy-10E-octadecenoic_acid-73.9444-37.9444-3.21497-26.0013-0.224452-10.7064-13.3425-2.95777
79(3R_5R)-1-(4-hydroxyphenyl)-7-phenyl-3_5-heptanediol-73.9441-51.9441-3.3611-26.3894-0.246167-11.0411-18.538-3.21496
801-O-caffeoylglycerol-73.7922-53.7922-4.09957-28.157-0.290256-11.6484-20.5256-3.51391
81(5R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one-73.7914-51.7914-2.95165-25.2363-0.215501-10.5476-17.7124-2.95165
82hexadecyl-oxirane-73.7553-43.7553-3.88186-27.6403-0.274727-11.4331-16.3976-3.88186
83(5R)-5-hydroxy-7-(3-methoxy-4__5-dihydroxyphenyl)-l-phenyl-3-heptanone-73.7367-49.7367-2.94947-25.2176-0.214107-10.5196-17.0097-2.83603
84piperrolein_B-73.7364-57.7364-2.94946-25.2175-0.214692-10.5292-19.7456-2.94946
852-hexadecenoic_acid-73.6891-47.6891-4.09384-28.1176-0.290811-11.645-18.1968-4.09384
863_5-dihydroxy-1_7-diphenylheptane-73.6274-53.6274-3.50607-26.687-0.258903-11.1962-19.4378-3.3467
872-pentadecenoic_acid-73.6215-49.6215-4.33068-28.6322-0.307569-11.8572-19.2983-4.33068
88(E)-7_11-dimethyl-3-methylene-1_6_10-dodecatriene-73.6193-59.6193-4.90795-29.8512-0.360275-12.4989-24.1744-4.90795
89trans-sulfuric_acid_allyl_ester_3-allylsulfanyl-allyl_ester-73.5025-55.5025-4.90017-29.8038-0.293632-11.6628-22.5052-4.90017
90retrofracamide_C-73.3195-55.3195-3.05498-25.4184-0.222568-10.6161-19.1782-3.05498
912-phenylethyl_beta-D-glucopyranoside-73.271-55.271-3.66355-26.9933-0.257724-11.1431-20.362-3.3305
92carthamoside_A2-73.244-49.244-3.32927-26.1395-0.234492-10.795-17.5743-3.05183
93methyl_dihydrosterculate-73.2314-41.2314-3.3287-26.135-0.235847-10.8145-14.7148-3.3287
94ethyl_rosmarinate-73.2206-51.2206-2.81618-24.7159-0.204336-10.3087-17.2897-2.61502
95broussonin_A-73.1627-59.1627-3.85067-27.4182-0.283243-11.488-22.1716-3.65813
96beta-sinensal-73.1557-57.1557-4.57223-29.0319-0.335076-12.1492-22.6823-4.57223
97gamma-tocotrienol-73.1447-53.1447-2.43816-23.5402-0.178134-9.84097-17.1036-2.35951
98(s)-trans-nerolidol-73.1129-57.1129-4.56956-29.0149-0.328807-12.0682-22.6653-4.30076
991_7-bis-(4-hydroxy-3-methoxyphenyl)-3_5-heptadione-73.056-49.056-2.70578-24.352-0.196175-10.1543-16.352-2.51917
100hexadecanoic_acid-73.0512-45.0512-4.0584-27.8743-0.286018-11.5137-17.1903-4.0584
101n-butyl-beta-D-fructopyranosid-72.9887-54.9887-4.56179-28.9656-0.308934-11.8066-21.8223-4.29345
102(+)-8-hydroxyhexadecanoic_acid-72.8745-42.8745-3.8355-27.3102-0.268505-11.2556-16.0675-3.64372
1035-hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone-72.729-52.729-3.30586-25.9557-0.243758-10.8841-18.8181-3.16213
104trans-N-caffeoyltyramine-72.6776-56.6776-3.30353-25.9374-0.242813-10.8649-20.2273-3.02824
1051-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanone-72.6526-52.6526-3.02719-25.1872-0.222604-10.5522-18.2536-2.79433
1062-eicosenoic_acid-72.5527-38.5527-3.29785-25.8928-0.234422-10.7259-13.7588-3.29785
107(4E_6E)-1_7-bis(4-hydroxyphenyl)-4-72.5388-56.5388-3.29722-25.8878-0.246451-10.9049-20.1777-3.02245
1085-(alpha-D-glucopyranosyloxymethyl)-2-furancarboxaldehyde-72.5104-54.5104-3.62552-26.7131-0.251556-10.9769-20.0818-3.29593
109n-isobutyl-2E_4E-dodecadienamide-72.4606-52.4606-4.02559-27.6489-0.288226-11.481-20.0175-3.81372
1102_5-Dihydroxy-3-[(10Z)-pentadec-10-en-1-yl]cyclohexa-2_5-diene-1_4-dione-72.4288-42.4288-2.89715-24.7703-0.207851-10.2926-14.5104-2.78572
111(3S)-1_7-Bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-72.3845-52.3845-3.2902-25.8328-0.242603-10.8325-18.6951-3.14715
1128_9-methylene_octadecanoate-72.32-40.32-3.28727-25.8098-0.232912-10.68-14.3895-3.28727
113ethyl_alpha-D-fructofuranoside-72.2995-56.2995-5.16425-29.998-0.347247-12.1984-23.3594-4.51872
114(E)-5-octadecene-72.2726-44.2726-4.01514-27.5772-0.286265-11.4351-16.8932-4.01514
115(8E)-1_8-hepatadecadiene-4_6-diyene-3_10-diol-72.2467-46.2467-3.80246-27.0749-0.275354-11.2852-17.3312-3.61234
1161-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3_5-heptanediol-72.131-48.131-3.00546-25.0064-0.218309-10.4337-16.6861-3.00546
117bakuchiol-72.1212-58.1212-3.79585-27.0279-0.281315-11.3529-21.7813-3.79585
118Atractyloyne-72.1032-46.1032-3.13492-25.3539-0.22933-10.6037-16.2115-2.88413
119betulalbuside_A-72.0567-46.0567-3.1329-25.3376-0.216787-10.4023-16.1951-2.88227
1201-hexadecanol-72.0255-42.0255-4.2368-28.0115-0.297096-11.5511-16.3442-4.00142
1211-(4-hydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-one-71.9227-55.9227-3.42489-26.0691-0.256546-10.9892-20.2697-3.26921
1222-nonyl-4(1H)-quinolone-71.9152-55.9152-3.59576-26.4938-0.264989-11.1077-20.5993-3.59576
123n-butyl-alpha-d-mannopyranside-71.88-53.88-4.4925-28.5256-0.304241-11.6273-21.3823-3.99334
124Ethyl_palmitate-71.876-39.876-3.5938-26.4794-0.252668-10.9288-14.6905-3.5938
125salvianic_acid_C-71.8679-45.8679-2.66177-23.956-0.190471-9.94565-15.2893-2.3956
1265_6_9-trihydroxy-octadec-7-enoic_acid-71.7812-35.7812-3.12092-25.2407-0.217886-10.3932-12.5819-3.12092
1279_10_12_13-dimethylene_octadecanoate-71.7345-41.7345-3.11889-25.2243-0.222423-10.4603-14.6753-3.11889
128alpha-bisabolol-71.7344-61.7344-4.4834-28.4678-0.322608-11.8407-24.4993-4.4834
1291-(4-hydroxy-3-methoxy-phenyl)-7-phenyl-5-hydroxy-4__6-heptadiene-3-one-71.7293-53.7293-2.98872-24.8672-0.221141-10.4397-18.6269-2.86917
1304-coumaroyltyramine_(CT)-71.7025-57.7025-3.4144-25.9893-0.253083-10.9172-20.9148-3.2592
1313_5-dihydroxy_bibenzyl-71.6951-61.6951-4.48094-28.4522-0.33463-11.9816-24.4837-3.98306
1323_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-decadiene-71.5675-55.5675-3.57838-26.3657-0.260866-11.0141-20.4712-3.40798
133[E]-2-tridecen-1-ol-71.5543-49.5543-5.11102-29.6888-0.36077-12.2697-20.5607-4.77029
1348-hydroxy-1-methoxy-(Z)-9-heptadecene-4_6-diyn-3-one-71.4489-45.4489-3.40233-25.8974-0.246047-10.7895-16.4734-3.40233
1351-(3_4-methylenedioxyphenyl)-decane-71.3999-53.3999-3.75789-26.7575-0.272126-11.1529-20.0119-3.75789
13613-octadecenoic_acid-71.2915-41.2915-3.56458-26.264-0.253306-10.8786-15.2119-3.56458
137falcarinol-71.2688-49.2688-3.95938-27.1941-0.291653-11.3996-18.7996-3.95938
1381_7-diphenyl-5-heptene-3-one-71.2474-57.2474-3.56237-26.2478-0.269519-11.1014-21.0901-3.56237
1392-hydroxy-6-(12-phenyldodecyl)benzoic_acid-71.1893-41.1893-2.54248-23.4438-0.186597-9.81548-13.5643-2.4548
140hydroxy-Epsilon-sanshool-71.1632-53.1632-3.74543-26.6689-0.270203-11.102-19.9232-3.38872
141Eicosane-71.1344-37.1344-3.55672-26.2061-0.251771-10.8406-13.6804-3.55672
1422-octylcyclopropene-1-octanoate-71.1116-39.1116-3.23235-25.3785-0.230517-10.5243-13.9583-3.23235
1435-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone-71.1072-47.1072-2.84429-24.3183-0.206472-10.1445-16.1104-2.53954
1447-shogaol-71.0491-49.0491-3.38329-25.7525-0.24467-10.7292-17.7783-3.2295
145(E)-[12]-shogaol-71.0333-39.0333-2.73205-23.9775-0.197031-9.98051-13.1758-2.63086
146cyclopentaneundecanoic_acid-70.9705-48.9705-3.94281-27.0803-0.280082-11.2154-18.6858-3.94281
1475-trihydroxybibenzyl-70.9494-58.9494-4.17349-27.593-0.308138-11.5757-22.9261-3.73418
148magnolignan_C-70.9035-50.9035-3.22289-25.3042-0.236078-10.5876-18.1666-2.95431
1492-Pentadecanone_6_10_14-trimethyl-70.8359-46.8359-3.72821-26.5462-0.263852-10.9805-17.552-3.72821
150trans-alpha-bergamotol-70.8303-60.8303-4.42689-28.109-0.321456-11.727-24.1405-4.16649
151tricosane-70.8217-30.8217-3.07921-24.9033-0.218172-10.3049-10.838-3.07921
152methyl_behenate-70.7134-28.7134-2.82854-24.1837-0.199419-9.99056-9.81986-2.82854
1536-(8??Z-pentadecenyl)-salicylic_acids-70.6323-40.6323-2.82529-24.1559-0.204445-10.0661-13.8961-2.82529
15411-hexadecenoic_acid-70.5746-44.5746-3.92081-26.9292-0.278519-11.1528-17.0084-3.92081
155panaxytriol-70.5606-42.5606-3.52803-25.9948-0.253471-10.8065-15.6795-3.52803
1561-(4-hydroxy-3-methoxyphenyl)-7-(3_4-dihydroxyphenyl)-1_6-heptadiene-3_5-dione-70.5146-50.5146-2.7121-23.8024-0.199-9.96485-17.0514-2.61165
157[4]-isogingerol-70.4576-50.4576-3.7083-26.4044-0.264554-10.9511-18.9093-3.52288
1589_17-octadecadienal-70.4466-40.4466-3.70772-26.4003-0.266404-10.9754-15.1576-3.70772
159demethoxy-curcumin-70.427-52.427-2.81708-24.0857-0.208152-10.1069-17.9298-2.70873
160Desmethylagrimonolide-70.421-58.421-3.20096-25.1321-0.234504-10.516-20.8495-2.93421
1619_12-Octadecadienoic_acid-70.4193-42.4193-3.52097-25.9427-0.252013-10.7713-15.6274-3.52097
162aurapten-70.4191-58.4191-3.20087-25.1314-0.236016-10.5384-20.8488-3.20087
1633_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-tetradecadiene-70.4085-46.4085-2.93369-24.4093-0.213069-10.1841-16.0889-2.81634
164tristin-70.369-56.369-3.70363-26.3712-0.270361-11.0214-21.1246-3.3509
165Heneicosane-70.3648-34.3648-3.35071-25.5044-0.237269-10.5516-12.4559-3.35071
166(3R_8S)-falcarindiol-70.3647-46.3647-3.70341-26.3696-0.270257-11.0195-17.3755-3.70341
167trans-sulfurous_acid_allyl_ester_3-allylsufanyl-allyl_ester-70.339-52.339-5.02422-29.1846-0.300181-11.4093-21.7162-5.02422
168octadecane-70.3348-40.3348-3.90749-26.8378-0.276382-11.099-15.3906-3.90749
169[10]-gingerol-70.3251-38.3251-2.813-24.0508-0.200653-9.97444-13.107-2.70481
1707-(3_4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-4-en-3-heptanone-70.3167-48.3167-2.81267-24.048-0.205379-10.0513-16.5241-2.60432
1717-bis(4-hydroxy-3-methoxyphenyl)-3-70.3094-42.3094-2.60405-23.4365-0.186778-9.73757-14.1031-2.51105
1723-(3__4-dihydroxyphenyl)-2-hydroxypropanoate-70.2723-54.2723-4.13366-27.3297-0.292499-11.304-21.1071-3.69854
173malabaricone_B-70.2691-44.2691-2.81076-24.0317-0.205214-10.0441-15.1398-2.60256
174bis(4-hydroxybenzyl)_ether-70.2572-58.2572-4.13278-27.3238-0.305132-11.4628-22.6569-3.90318
1756_7-methylene_octadecanoate-70.2044-40.2044-3.34307-25.4463-0.237603-10.5405-14.5725-3.34307
176tetradecanol-70.1628-44.1628-4.67752-28.4496-0.327283-11.7232-17.9071-4.38517
177(Z)-7_11-dimethyl-3-methylene-1_6_10-dodecatriene-70.1618-56.1618-4.67745-28.4492-0.343355-11.9119-22.7725-4.67745
178hexadecanal-70.0794-42.0794-4.12232-27.2547-0.291493-11.2703-16.3652-4.12232
179punicic_acid-70.0675-44.0675-3.50338-25.8131-0.252576-10.7434-16.2346-3.50338
180(Z)-7-hydroxynuciferol-70.0579-56.0579-4.12105-27.2463-0.298976-11.3636-21.8015-3.68726
181geranylacetone-70.0216-58.0216-5.00154-29.0529-0.360368-12.0894-24.0739-5.00154
1823-methoxyasparenydiol-69.9709-53.9709-3.18049-24.9714-0.236142-10.4955-19.2613-2.91545
1831_5-epoxy-3-hydroxy-1-(3-methoxy-4_5-dihydroxyphenyl)-7-(4-hydroxyphenyl)-heptane-69.911-51.911-2.68888-23.5987-0.193986-9.82397-17.5227-2.49682
1843_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-dodecadiene-69.8925-49.8925-3.17693-24.9434-0.231128-10.4129-17.8058-3.0388
185Rehmannioside_C-69.8681-39.8681-1.99623-21.3594-0.136867-8.74216-12.1881-1.94078
1861-pentadecanol-69.8627-41.8627-4.36642-27.725-0.305871-11.429-16.6132-4.36642
1873_5-dihydroxy-2-methoxy-4-methylbibenzy-69.8621-57.8621-3.67695-26.1812-0.270465-10.9698-21.6842-3.4931
188palmitoleic_acid-69.8578-43.8578-3.88099-26.6558-0.275691-11.0395-16.7349-3.88099
189(5R)-5-hydroxy-1_7-diphenylheptan-3-one-69.8122-51.8122-3.32439-25.3041-0.24724-10.6413-18.7798-3.32439
190dehydroretrofractamide_C-69.8113-49.8113-2.9088-24.2022-0.210629-10.0876-17.2686-2.9088
1918-hydroxy-(9E)-octadecenoic_acid-69.7742-37.7742-3.32258-25.2904-0.234579-10.4527-13.6916-3.32258
1925-hydroxy-1_7-bis(4-hydroxyphenyl)-4_6-heptadiene-3-one-69.767-51.767-3.03335-24.5324-0.224813-10.3048-18.203-3.03335
193heneicosanoic_acid-69.7191-31.7191-3.03127-24.5156-0.214166-10.1349-11.1535-3.03127
19416-octadecenal-69.7189-39.7189-3.66942-26.1276-0.261657-10.8346-14.8849-3.66942
1951-hexadecyne-69.6493-43.6493-4.35308-27.6403-0.313171-11.4958-17.3222-4.35308
1966-O-galloyl-D-glucose-69.6336-47.6336-3.02755-24.4855-0.21083-10.0737-16.7496-2.57902
197methyl_2-eicosenoate-69.6051-33.6051-3.02631-24.4755-0.21448-10.1288-11.8167-3.02631
198(6R)-dehydroxysipanolinolide-69.5912-57.5912-3.86618-26.554-0.28026-11.0719-21.9752-3.86618
1996-hydroxy-2-(2-phenylethyl)chromone-69.5197-61.5197-3.47598-25.6113-0.261075-10.8059-22.664-3.31046
2005-hydroxy-1_7-diphenyl-6-heptene-3-one-69.5184-53.5184-3.3104-25.1976-0.24797-10.6218-19.3983-3.3104

Number of generations (max=50):
Population size per generation(max=40):
Property name Minimal value Maximal value Weight in final score
Molecular weight
XLogp
Number of atoms (H excluded)
Number of h-donors
Number of h-acceptors
Polar solvent accessible surface area
Volume
Area
Molecular Refractivity
Radius of gyration
Length
Moment of inertia Ixx
Moment of inertia Iyy
Number of rotatable bonds
Number of rings
Number of aromatic rings
Lipinski rules
(+ maximal number of atoms)
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