Protein sequence
Chain A:
ACPAERSGHVAVSDGRHMFVWGGXKSFXLPREELWIXNMETGRWKKINTEGDVPPSMSGSCAVCVDRVLXLFGGHHSRGNTNKFXMLDSLQWERIDCQGIPPSSKDKLGVWVXKNKLIFFGGXGXLPEDKVLGTFEFDETSFWNHPRGWNDHVHILDTETFTWSQPITTGKAPSPRAAHACATVGNRGFVFGGRXRDARMNDLHXLNLDTWEWNELIPQGICPVGRSWHSLTPVSSDHLFLFGGFTTDKQPLSDAWTXCISKNEWIQFNHPXTEKPRLWHTACASDEGEVIVFGGCANNLLVHHRAAHSNEILIFS

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
18-hydroxy-(9E)-octadecenoic_acid-92.9573-60.9573-4.42654-33.6933-0.312521-13.9256-22.0946-4.42654
2arachidic_acid-92.3083-56.3083-4.19583-32.9432-0.296323-13.617-20.0955-4.19583
39-hydroxy-(10E_12E)-octadecadienoic_acid-91.728-61.728-4.368-33.2477-0.310492-13.7727-22.3739-4.368
4nonadecanoic_acid-91.4602-57.4602-4.35525-33.1507-0.307444-13.7007-20.827-4.35525
59-octadecenoic_acid-91.0111-61.0111-4.55055-33.5288-0.323372-13.8877-22.4767-4.55055
62-octadecenoic-90.8104-60.8104-4.54052-33.4548-0.322659-13.8571-22.4027-4.54052
71_3-cyclopent-2-enyltridec-4-enoic_acid-90.5682-66.5682-4.52841-33.3656-0.326476-13.8868-24.5239-4.52841
810-hydroxy-(8E)-octadecenoic_acid-90.531-58.531-4.311-32.8139-0.304363-13.5622-21.2152-4.311
9pentadecanoic_acid-90.5193-64.5193-5.32467-35.204-0.375005-14.5381-25.0923-5.32467
10linolenic_acid-90.3251-64.3251-4.51625-33.276-0.325599-13.8495-23.6976-4.51625
11hexadecanoic_acid-89.8156-61.8156-4.98975-34.271-0.351655-14.156-23.587-4.98975
12octadecanoic_acid-89.8152-57.8152-4.49076-33.0882-0.316853-13.6726-21.2993-4.49076
139-hydroxy-(10E)-octadecenoic_acid-89.8116-57.8116-4.27674-32.5531-0.301945-13.4544-20.9544-4.27674
14(7-hydroxyheptyl)_octanedioate-89.6451-57.6451-4.48226-33.0255-0.311955-13.5846-21.2366-4.48226
1513-octadecenoic_acid-89.3804-59.3804-4.46902-32.928-0.317578-13.6389-21.8759-4.46902
16(Z_Z)-9_12-octadecadienoic_acid-89.3597-61.3597-4.46799-32.9204-0.319795-13.6684-22.6051-4.46799
172-hexadecenoic_acid-89.1728-63.1728-4.95404-34.0258-0.351916-14.0919-24.1049-4.95404
182-pentadecenoic_acid-89.0869-65.0869-5.2404-34.6469-0.372179-14.348-25.313-5.2404
19cyclopentaneundecanoic_acid-88.9616-66.9616-4.94231-33.9452-0.351083-14.0585-25.5506-4.94231
20palmitoleic_acid-88.85-62.85-4.93611-33.9026-0.350643-14.0408-23.9818-4.93611
21salvianic_acid_C-88.5782-62.5782-3.28067-29.5261-0.234759-12.2582-20.8594-3.16351
222-tetradecenoic_acid-88.373-66.373-5.52331-35.0708-0.392176-14.5225-26.3401-5.52331
23myristic_acid-88.2355-64.2355-5.51472-35.0163-0.388094-14.4569-25.4919-5.51472
24(+)-8-hydroxyhexadecanoic_acid-87.9437-57.9437-4.62862-32.9574-0.324028-13.583-21.7148-4.62862
2511-hexadecenoic_acid-87.9021-61.9021-4.88345-33.5409-0.346902-13.8911-23.6201-4.88345
26tridecanoic_acid-87.4052-65.4052-5.82702-35.4411-0.409719-14.6281-26.5205-5.82702
27heptadecanoic_acid-87.3532-57.3532-4.59754-32.7361-0.32421-13.5247-21.4935-4.59754
289_12-Octadecadienoic_acid-87.057-59.057-4.35285-32.0721-0.311554-13.3162-21.7568-4.35285
292-tridecenoic_acid-86.861-66.861-5.79074-35.2204-0.411052-14.5831-27.1108-5.79074
30acetoxydihydro-[6]-paradol-86.452-60.452-3.75878-30.3994-0.268126-12.6075-21.257-3.60217
31cis-oleic_acid-85.957-55.957-4.29785-31.6668-0.305414-13.1165-20.6147-4.29785
32cis-4-hexadecenoic_acid-85.6297-59.6297-4.75721-32.6739-0.337934-13.5319-22.753-4.75721
33(3R)-3-hydroxy-12-[(1R_4S_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-85.4884-57.4884-3.71689-30.0606-0.260269-12.3902-20.2149-3.71689
3411-hydroxy-(9Z)-octadecenoic_acid-85.2224-53.2224-4.05821-30.8897-0.286516-12.7669-19.291-4.05821
356_7-methylene_octadecanoate-84.848-54.848-4.04038-30.754-0.287163-12.7391-19.8802-4.04038
36dodecanoic_acid-84.7632-64.7632-6.05451-35.1694-0.425296-14.5112-26.8711-6.05451
372-dodecenoic_acid-84.7194-66.7194-6.05139-35.1512-0.42942-14.5529-27.6828-6.05139
38azelaic_acid-84.4283-68.4283-6.49449-35.9066-0.453423-14.7852-29.1019-6.49449
39[6]-gingerdione-84.3086-62.3086-4.0147-30.5585-0.288371-12.7028-22.5844-3.83221
405_6_9-trihydroxy-octadec-7-enoic_acid-84.1988-48.1988-3.66082-29.6071-0.255579-12.1912-16.9483-3.66082
41methyl_stearate-83.8886-49.8886-3.9947-30.4063-0.28104-12.5523-18.0826-3.9947
427-shogaol-83.8736-61.8736-3.99398-30.4008-0.288833-12.6658-22.4267-3.81244
431-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3_5-heptanediol-83.6718-59.6718-3.48632-29.0074-0.253238-12.1031-20.687-3.34687
44(E)-[8]-shogaol-83.464-59.464-3.79382-29.7869-0.274179-12.4073-21.2217-3.62887
45[10]-gingerdiol-83.2411-49.2411-3.32964-28.4681-0.236146-11.7838-16.8402-3.20158
46[8]-gingerol-83.1864-55.1864-3.6168-29.2512-0.257998-12.1313-19.4054-3.6168
479S__12S__13S-trihydroxy-10E-octadecenoic_acid-83.0721-47.0721-3.61183-29.211-0.252159-12.028-16.5522-3.77601
48trans-1(3-methoxy-4-hydroxyphenyl)-7-phenyl-5-ol-4_6-dien-3-heptanone-83.0051-61.0051-3.45854-28.7763-0.252762-12.0312-21.1493-3.3202
49homogentisic_acid-82.9376-74.9376-6.91147-36.2263-0.496228-15.0566-32.732-6.91147
503_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-decadiene-82.8813-66.8813-4.14407-30.5337-0.302105-12.7553-24.6393-3.94673
51tricosanoic_acid-82.7538-40.7538-3.31015-28.3014-0.234039-11.7028-13.9376-3.31015
526-hydroxy-[6]-shogaol-82.6446-60.6446-3.93546-29.9554-0.282679-12.452-21.9812-3.75657
53hexahydrocurcumin-82.5865-56.5865-3.05876-27.5288-0.220573-11.4584-18.8622-2.94952
54suberic_acid-82.5672-68.5672-6.8806-36.0646-0.479551-14.8417-29.9495-6.8806
55[10]-gingerdiol__cyclic_methyl_orthoester-82.525-54.525-2.84569-26.8608-0.20199-11.1216-17.7472-2.84569
56mumefural-82.5165-62.5165-3.92936-29.9089-0.276715-12.3511-22.6597-3.92936
572-undecenoic_acid-82.4997-66.4997-6.34613-35.0863-0.450174-14.5243-28.2817-6.34613
587-(3_4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-4-en-3-heptanone-82.4239-60.4239-3.29696-28.1886-0.240741-11.782-20.6647-3.17015
59methoxy-[4]-gingerol-82.2058-62.2058-4.11029-30.2849-0.293224-12.5603-22.9168-3.91456
60gamma-glutamyl-S-allylcysteine-82.1332-60.1332-4.3228-30.7799-0.28487-12.4326-22.5353-4.3228
61[Z_Z]9_12-Octadecadienoic_acid__methyl_ester-82.0884-52.0884-3.90897-29.7538-0.278774-12.3388-18.88-3.90897
622-eicosenoic_acid-82.009-48.009-3.72768-29.2676-0.264976-12.1239-17.1336-3.72768
633-acetoxy-3-dihydrodemethoxy-[6]-shogaol-81.9848-59.9848-3.90404-29.7162-0.282329-12.3806-21.7421-3.72658
64dihydro-[6]-paradol-81.9692-57.9692-4.09846-30.1977-0.292336-12.5236-21.356-3.9033
65(E)-1_7-bis-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one-81.8818-59.8818-3.1493-27.6395-0.229746-11.5489-20.2133-3.03266
66[8]-gingerdiol-81.7938-51.7938-3.55625-28.7615-0.252103-11.9035-18.2125-3.40808
671_7-bis-(4-hydroxy-3-methoxyphenyl)-3_5-heptadione-81.7899-57.7899-3.02926-27.2633-0.219628-11.3683-19.2633-2.92107
683_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-dodecadiene-81.6956-61.6956-3.71344-29.1558-0.270159-12.1714-22.0181-3.55198
69meso-hannokinol-81.5803-57.5803-3.54697-28.6864-0.257854-11.9724-20.2472-3.39918
70succinic_acid_monobuthyl_ester-81.5412-67.5412-6.7951-35.6164-0.470836-14.6288-29.5013-6.7951
71undecanoic_acid-81.5073-63.5073-6.26979-34.6643-0.439919-14.2973-27.009-6.26979
721-methyl-2-nonyl-4(1H)-quinolone-81.5066-65.5066-3.88127-29.5429-0.285572-12.3794-23.7435-3.88127
73shancigusin_C-81.5031-63.5031-3.26012-27.8737-0.242302-11.7193-21.7177-3.26012
743_6-furan-7-(4_-hydroxy-3_-methoxyphenyl)-1-phenylheptane-81.4704-67.4704-3.54219-28.6478-0.264206-12.0591-23.7249-3.3946
755-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(3_4-dihy-droxyphenyl)heptan-3-one-81.4637-55.4637-3.13322-27.4983-0.226042-11.4474-18.7219-3.01717
76dihydrocaffeic_acid_(DHCA)-81.3702-71.3702-6.25925-34.606-0.449157-14.3806-30.3531-6.25925
77Yakuchinone_A-81.282-61.282-3.534-28.5815-0.260192-11.9792-21.5488-3.38675
78[8]-paradol-81.2692-55.2692-3.69406-29.0036-0.265213-12.0545-19.7247-3.53345
79(E)-[6]-shogaol-81.2279-61.2279-4.0614-29.9246-0.293919-12.4704-22.5566-3.868
80methyl_2-eicosenoate-80.9384-44.9384-3.51906-28.4607-0.249402-11.7779-15.8019-3.51906
81(E)-[12]-shogaol-80.9322-48.9322-3.11278-27.3189-0.224489-11.3714-16.5172-2.99749
82[6]-gingerdiol-80.7701-54.7701-3.84619-29.2759-0.272509-12.1142-19.852-3.67137
83(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-80.7285-56.7285-3.50993-28.3869-0.255162-11.8474-19.9477-3.36369
84[8]-gingerdione-80.7104-54.7104-3.50915-28.3805-0.251894-11.7949-19.238-3.36293
85(3R)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-80.6947-60.6947-3.66794-28.7986-0.270456-12.0762-21.6609-3.50847
86(+)-methyl_selina-4_11-dien-14-oate-80.6629-76.6629-4.74488-31.3707-0.345721-13.1026-29.8151-4.74488
87(3R)-3-hydroxy-12-[(1R_4R_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-80.62-52.62-3.50522-28.3487-0.245447-11.6846-18.503-3.35917
8813-hydroxy-(9E_11E)-octadecadienoic_acid-80.5984-50.5984-3.83802-29.2137-0.272819-12.1016-18.3399-3.83802
89(5S)-5-hydroxy-7-(3__4-dihydroxyphenyl)-l-phenyl-3-heptanone-80.4841-58.4841-3.49931-28.301-0.256021-11.8367-20.565-3.35351
90[10]-gingerdione-80.2955-50.2955-3.21182-27.4607-0.230426-11.4105-17.2008-3.08829
91heneicosanoic_acid-80.2934-42.2934-3.49102-28.2339-0.246648-11.672-14.8718-3.49102
925-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone-80.2666-56.2666-3.21067-27.4508-0.233068-11.4512-19.2429-3.08718
931-pentadecanol-80.2295-52.2295-5.01435-31.8391-0.351259-13.125-20.7273-4.71938
94methoxy-[6]-gingerol-80.2156-56.2156-3.64616-28.6276-0.260099-11.8728-20.0624-3.48764
95(3S_5S)-3_5-dihydroxy-1_7-bis(4-hydroxy-3-methoxyphenyl)heptanes-80.1879-52.1879-2.96992-26.7293-0.21302-11.1057-17.396-2.86385
963-acetoxy-[4]-gingerdiol-80.1735-56.1735-3.64425-28.6126-0.258309-11.8413-20.0474-3.48581
97capric_acid-80.1657-64.1657-6.68048-35.0156-0.468116-14.4359-28.027-6.68048
9810(E)-beta-Santalic_acid-80.0563-72.0563-4.70919-31.1348-0.343121-13.0041-28.0235-4.70919
99acetoxy-[4]-gingerol-80.0547-58.0547-3.63885-28.5702-0.259613-11.8495-20.7187-3.48064
100[4]-isogingerol-80.05-60.05-4.21316-29.9992-0.300571-12.442-22.5041-4.0025
101(-)-matairesinol-79.9885-63.9885-3.07648-27.0004-0.223197-11.2611-21.5995-2.96254
102[4]-gingerol-79.8193-59.8193-4.20102-29.9128-0.299705-12.4061-22.4177-3.99096
103gamma-glutamyl-S-trans-1-propenylcysteine-79.8159-59.8159-4.20084-29.9115-0.276833-12.0818-22.4164-4.20084
1046-gingerol-79.7653-55.7653-3.79835-28.9117-0.270962-11.9907-20.2127-3.6257
1051-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one-79.7483-59.7483-3.32285-27.6472-0.244345-11.5828-20.7136-3.18993
106tetrahydrodemethoxycurcumin-79.6662-57.6662-3.18665-27.2455-0.232687-11.3878-19.7216-3.06409
107nonanoic_acid-79.6-65.6-7.23636-35.7917-0.506278-14.7482-29.4967-7.23636
108(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-79.593-53.593-3.06127-26.8669-0.222068-11.205-18.0905-2.94789
1093-phenylpropanoic_acid-79.5628-73.5628-7.23298-35.7749-0.533399-15.0023-33.0771-7.23298
1106-(8??Z-pentadecenyl)-salicylic_acids-79.501-49.501-3.18004-27.189-0.230115-11.33-16.9291-3.05773
111trigonelline-79.4771-77.4771-7.94771-36.89-0.57955-15.412-35.9617-7.94771
1125-acetoxy-[6]-gingerdiol-79.413-51.413-3.30887-27.5309-0.234651-11.3956-17.8239-3.17652
113demethoxy-[6]-shogaol-79.3574-59.3574-4.17671-29.7397-0.304797-12.4278-22.2446-4.17671
114(+)-methyl_9-hydroxyselina-4_11-dien-14-oate-79.2377-73.2377-4.4021-30.2348-0.317818-12.5897-27.9454-4.4021
115methoxy-[8]-gingerol-79.2023-51.2023-3.3001-27.4579-0.235402-11.3875-17.7509-3.16809
116(-)-methyl_selina-3_11-dien-14-oate-79.147-75.147-4.6557-30.7811-0.339224-12.8564-29.2255-4.6557
117(3S_5S)-[6]-gingerdiol-79.1092-53.1092-3.7671-28.6739-0.266906-11.8651-19.25-3.59587
1182-hydroxy-3-(3_4-dihydroxyphenyl)propanoic_acid.-78.9884-66.9884-5.64203-32.7733-0.400627-13.5713-27.7944-5.64203
119[6]-gingerol-78.9286-54.9286-3.75851-28.6085-0.26812-11.865-19.9094-3.58767
120(E)-[5]-shogaol-78.7263-60.7263-4.14349-29.5032-0.300097-12.298-22.7575-3.93631
1216-hydroxy-[10]-shogaol-78.6952-48.6952-3.14781-26.9134-0.225833-11.1831-16.6535-3.14781
122Yakuchinone_B-78.6404-60.6404-3.41915-27.6526-0.253371-11.6149-21.3232-3.41915
123compound_2-78.6038-68.6038-3.74304-28.4907-0.278458-11.9825-24.8661-3.74304
124Ethyl_linoleate-78.5878-46.5878-3.57217-28.0466-0.254752-11.6308-16.6264-3.57217
1253_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-tetradecadiene-78.5785-54.5785-3.2741-27.2416-0.237792-11.3658-18.9213-3.2741
126Octanoic_acid-78.552-66.552-7.8552-36.4606-0.548548-15.0145-30.8907-7.8552
127[5]-gingerol-78.5434-56.5434-3.92717-28.9356-0.28016-12.0008-20.8308-3.74016
1282-undecyl-4(1H)-quinolone-78.4997-58.4997-3.56817-28.0152-0.262153-11.7336-20.8775-3.56817
129punicic_acid-78.489-52.489-3.92445-28.9156-0.282933-12.0347-19.3371-3.92445
130(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-78.4836-52.4836-3.0186-26.4924-0.218972-11.0488-17.716-2.9068
131(E)-[10]-shogaol-78.4664-50.4664-3.26943-27.2028-0.236014-11.3267-17.4957-3.13866
132alpha-D-glucopyranosyl-l-beta-D-fructofuranoside-78.4581-52.4581-3.41122-27.5885-0.229211-11.216-18.446-3.41122
1336-hydroxy-[8]-shogaol-78.2938-52.2938-3.40408-27.5308-0.244352-11.4417-18.3883-3.40408
134[6]-paradol-78.2751-56.2751-3.91375-28.8368-0.281183-11.988-20.7319-3.72738
135methyl_hexadecanoate-78.2474-48.2474-4.11828-29.3237-0.289332-12.0998-18.081-4.11828
136(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-78.23-54.23-3.40131-27.5083-0.247265-11.4807-19.0691-3.25958
137pantothenic_acid-78.22-62.22-5.21467-31.7167-0.358433-12.9922-25.229-5.21467
138ethyl_nonadecanoate-78.2024-40.2024-3.4001-27.4986-0.239484-11.3563-14.1365-3.4001
139l-tyrosine-78.1554-68.1554-6.01196-33.2387-0.433763-13.8375-28.9858-6.01196
140tetrahydrocurcumin-78.1469-54.1469-2.89433-26.049-0.209846-10.862-18.049-2.79096
141sodium_(E)-7-hydroxy-1_7-bis(4-hydroxyphenyl)hept-5-ene-3S-sulfonate-78.012-54.012-2.88934-26.004-0.194831-10.5843-18.004-2.78614
1426-gingerdiol_(3R_5S)-77.9938-51.9938-3.71399-28.2697-0.263143-11.6978-18.8457-3.54517
143Febrifugine-77.9601-67.9601-3.54364-27.8226-0.25871-11.6284-24.2538-3.54364
1446-dehydro-[6]-gingerol-77.9471-55.9471-3.71177-28.2527-0.266612-11.7443-20.2786-3.54305
145dihydroartemisinic_acid-77.9409-73.9409-4.58476-30.3121-0.331193-12.6242-28.7564-4.58476
146[10]-paradol-77.8801-47.8801-3.24501-26.9995-0.232838-11.2194-16.5991-3.11521
1476-(10??Zheptadecenyl)-salicylic_acids-77.8386-43.8386-2.88291-25.9462-0.208383-10.8081-14.6129-2.77995
1489Z_17-octadecadiene-12_14-diyne-1_11_16-triol_1-acetate-77.8099-45.8099-3.24208-26.9752-0.234068-11.2323-15.8814-3.24208
149(3R)-3-hydroxy-12-{(1S_4S)-4-[(1S)-1-hydroxyethyl]-pyrrolidin-1-yl}-dodecanoic_acid-77.778-47.778-3.38165-27.3494-0.236795-11.2727-16.8004-3.24075
150(E)-[4]-shogaol-77.7573-61.7573-4.31985-29.67-0.313146-12.3711-23.5648-4.09249
151o-droxy-benzoic_acid-77.6971-75.6971-7.06337-34.936-0.51423-14.5878-34.0367-7.06337
152octadecadienoic_acid-77.5673-49.5673-3.87837-28.5761-0.277593-11.8647-18.2608-3.87837
15310-gingerdiol_(3R_5S)-77.3806-43.3806-3.09523-26.4638-0.219521-10.9542-14.836-2.97618
1541_7-bis(4-hydroxyphenyl)-3-heptanone-77.3487-57.3487-3.51585-27.6044-0.259241-11.5754-20.4668-3.36299
155(z)-13-octadecenal-77.3366-47.3366-4.07035-28.9824-0.290246-12.0184-17.7397-4.07035
1565-(4-hydroxy-3-methoxyphenyl)-3-hydroxy-1-pentanal-77.299-61.299-4.83119-30.6761-0.344704-12.7232-24.3265-4.547
157Salicylic_acid-77.2838-73.2838-7.72838-35.8719-0.563663-14.9876-34.0153-7.72838
158[6]-isoshogaol-77.1819-57.1819-3.85909-28.434-0.279278-11.8492-21.066-3.67533
1591-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanone-77.1371-57.1371-3.21405-26.7419-0.236344-11.2036-19.8083-3.08548
1601_7-bis-(4-hydroxy-3-methoxyphenyl)-3-hydroxy-5-acetoxyheptane-77.0926-47.0926-2.56975-24.8107-0.184225-10.3068-15.1558-2.56975
1613-hydroxybenzoic_acid-76.9964-72.9964-7.69964-35.7386-0.561567-14.9319-33.8819-7.69964
1626-hydroxy-1_7-diphenyl-4-en-3-heptanone-76.9816-60.9816-3.66579-27.9028-0.274591-11.7621-22.1034-3.66579
163benzoate-76.9735-74.9735-8.55261-37.005-0.635567-15.5578-36.0435-8.55261
164(3S)-1_7-Bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-76.8417-56.8417-3.4928-27.4235-0.257542-11.4995-20.2858-3.34094
165tristin-76.8087-62.8087-4.04256-28.7845-0.295102-12.03-23.5379-3.84043
166behenic_acid-76.7755-36.7755-3.19898-26.6166-0.226101-11.0048-12.7494-3.19898
167[6]-gingerdiol__cyclic_methyl_orthoester-76.7014-56.7014-3.06805-26.2315-0.21762-10.8585-19.3916-2.95005
168tetrahydrobisdemethoxycurcumin-76.5942-56.5942-3.33018-26.9331-0.245219-11.2888-19.9005-3.19143
1699_17-octadecadienal-76.4816-46.4816-4.02535-28.662-0.289226-11.9156-17.4193-4.02535
170dencicihine-76.3879-66.3879-6.36566-33.3655-0.438714-13.6797-28.9976-6.36566
171ostruthin-76.3701-64.3701-3.47137-27.2552-0.255961-11.429-22.9726-3.47137
1724-(4-hydroxybenzyl)-3-(3-hydroxy-phenethyl)furan-2(5H)-one-76.1808-62.1808-3.31221-26.7878-0.24548-11.2522-21.8649-3.31221
17311_12-methylene_octadecanoate-76.1611-44.1611-3.46187-27.1806-0.245282-11.2472-15.7604-3.46187
1741-(4-hydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-one-76.1119-60.1119-3.62438-27.5875-0.271489-11.6293-21.7882-3.45963
175officinaruminane_B-76.1088-56.1088-2.53696-24.4941-0.189997-10.3246-18.0575-2.53696
176[4]-gingerdiol-76.1041-54.1041-4.00548-28.5205-0.283609-11.799-20.2759-3.80521
177nardin-76.0774-72.0774-4.47514-29.5873-0.326067-12.3577-28.0317-4.47514
178Tetracosane-76.0441-34.0441-3.1685-26.363-0.224557-10.9099-11.8024-3.1685
179(5R)-5-hydroxy-7-(3-methoxy-4__5-dihydroxyphenyl)-l-phenyl-3-heptanone-76.0424-52.0424-3.04169-26.0061-0.220802-10.8485-17.7982-2.81638
180(5S)-7-(4-hydroxy-phenyl)-5-methoxy-1-phenylheptan-3-one-76.0133-56.0133-3.30493-26.7289-0.243327-11.2027-19.6962-3.30493
181dopa-76.0021-64.0021-5.42872-31.5343-0.38741-13.08-26.5553-5.42872
1821-methyl-2-tridecylquinolin-4(1H)-one-75.8794-51.8794-3.03518-25.9504-0.222182-10.8556-17.7425-3.03518
1833_3-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl-75.8469-57.8469-2.91719-25.6024-0.216461-10.7585-19.5264-2.91719
184heptenoic_acid-75.8287-67.8287-8.42541-36.4546-0.596334-15.0795-32.6086-8.42541
185glabrol-75.8183-61.8183-2.61443-24.6779-0.193181-10.3555-20.1211-2.7078
1867-acetoxy-8-hydroxy-9-isobutyryloxythymol-75.7801-55.7801-3.44455-27.0446-0.244187-11.1929-19.907-3.44455
187alliin-75.7644-63.7644-6.88768-34.067-0.429967-13.5141-28.6713-6.88768
1883_7_11_15-tetramethyl-2-hexadecen-1-ol-75.7624-47.7624-3.60773-27.4608-0.255505-11.3615-17.312-3.60773
189Heptanoic_acid-75.7061-65.7061-8.41179-36.3957-0.586078-14.9763-31.5882-8.41179
190methyl_heptadecanoate-75.5835-43.5835-3.77917-27.8452-0.265701-11.4925-16.0563-3.77917
191(2R)-sodium_3-phenyllactate-75.5423-67.5423-6.29519-32.9961-0.457383-13.7685-29.5018-6.29519
1925-ethoxyl-7-(4-hydroxy-3-methoxy-phenyl)-1-phenyl-3-heptanone-75.5138-51.5138-2.90438-25.4899-0.211853-10.6503-17.3887-2.90438
1935-methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone-75.493-55.493-3.2823-26.5459-0.241661-11.126-19.5132-3.14554
194Ethyl_palmitate-75.4895-43.4895-3.77447-27.8106-0.265371-11.4782-16.0217-3.77447
1952-[(6Z.9Z_12Z)-heptadeca-6_9_12-trienyI]-6-hydroxybenzoic_acid-75.4741-45.4741-2.79534-25.158-0.204258-10.5178-15.158-2.79534
1963_4-dihydroxy-5_5-dimethoxydihydrostilbene-75.4685-61.4685-3.77343-27.8028-0.275127-11.6151-22.6452-3.77343
197Glucosinolates-75.4499-49.4499-2.515-24.282-0.162447-9.74263-15.9145-2.515
198methyl_linolenate-75.4056-47.4056-3.59074-27.3315-0.257845-11.3603-17.1826-3.59074
199alpha-sinensal-75.3982-61.3982-4.71239-29.9218-0.345347-12.5216-24.3659-4.71239
2001-methyl-2-((4Z_7Z)-trideca-4_7-dienyl)quinolin-4(1H)-one-75.37-55.37-3.0148-25.7762-0.223327-10.8255-18.9363-3.0148

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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