Protein sequence
Chain A:
AHHPVRDVIVIGSGPAGXTAALXAARAQLAPLVFEGTSFGGALMTTTDVENXPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHGPLKSVVTADGQTHRARAVILAMGAAARXLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGDTTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGXVLVQGRTTSTSLPGVFAAGDLVDRTXRQAVTAAGSGCAAAIDAERWLAEHAATG

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
1desrhamnosyl_isoacteoside-122.019-90.0186-3.58878-37.6646-0.255035-15.6009-27.7868-3.05046
2(R)-beta-Methoxylcalceolarioside_C-121.414-79.4141-2.69809-34.1349-0.189538-14.0846-22.3268-2.38067
3(R)-beta-Hydroxylcalceolarioside_C-118.546-76.5459-2.69423-33.5791-0.189204-13.8538-21.6823-2.32443
43_4-dihydroxyphenethyl_alcohol-6-O-caffeoyl-beta-D-glucoside-116.65-84.6497-3.43087-36.0073-0.243814-14.9145-26.1296-2.99102
5kukoamine_B-110.606-64.6057-2.91068-32.899-0.208432-13.6618-19.2166-2.63347
6(S)-Suspensaside_methyl_ether-106.94-64.9397-2.32477-29.846-0.163365-12.3163-18.1241-2.09686
7(4-hydroxyphenyl)-ethyl-6-O-(E)-caffeoyl-beta-D-glucopyranoside-106.829-76.8289-3.23724-33.3056-0.231012-13.8146-23.9526-2.96747
8(R)-Suspensaside-106.668-64.6678-2.3704-29.989-0.166518-12.374-18.181-2.13336
9picroside-I-106.223-80.2233-3.03495-32.4736-0.215698-13.4512-24.5251-2.8709
103-hydroxy-5-_(methylsulfonyl)_pentyl_glucosinolate-105.181-73.1809-3.62693-34.2351-0.217986-13.4102-23.8195-3.39293
115-hydroxy-1-(3_4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one-104.989-76.9891-3.74961-34.5747-0.268915-14.3648-25.3538-3.38674
124-phenethyl-1_7-diphenyl_-1-heptene-3__5-dione-104.638-84.6377-3.6082-34.0583-0.273579-14.4152-27.5485-3.6082
131-(4-hydroxy-3-methoxyphenyl)-7-(3_4-dihydroxyphenyl)-1_6-heptadiene-3_5-dione-103.182-83.1815-3.96852-34.8293-0.29119-14.5812-28.0782-3.68506
14Moracin_W-103.104-81.1042-2.94583-31.5201-0.214542-13.163-24.7944-2.7866
15raffinose-102.534-64.534-3.01571-31.6501-0.203265-12.8805-19.9203-2.56335
16beta-hydroxylcalceolarioside_C-101.441-59.4407-2.30547-28.7339-0.161903-11.8548-16.8371-2.11335
17kukoamine_A-101.22-55.2202-2.66369-30.1073-0.190745-12.5025-16.4249-2.46878
185-ethoxyl-7-(4-hydroxy-3-methoxy-phenyl)-1-phenyl-3-heptanone-100.536-76.5357-3.86676-33.9361-0.282052-14.1794-25.8349-3.72354
19neoglucobrassicin-100.464-74.4643-3.24078-31.9809-0.209963-12.8446-23.7043-2.87041
20[12]-gingerdione-99.8386-65.8386-3.69773-33.2795-0.265163-13.8262-21.9462-3.56566
211-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3_5-heptanediol-99.6887-75.6887-4.1537-34.5601-0.301714-14.4199-26.2398-3.69217
22(5R)-5-hydroxy-7-(3-methoxy-4__5-dihydroxyphenyl)-l-phenyl-3-heptanone-99.1651-75.1651-3.9666-33.914-0.287942-14.1473-25.7061-3.67278
23dichotomine_D-98.6962-80.6962-4.11234-34.2161-0.300573-14.306-27.9758-3.65542
241_7-bis-(4-hydroxy-3-methoxyphenyl)-3-hydroxy-5-acetoxyheptane-98.6135-68.6135-3.28712-31.7368-0.235653-13.184-22.0819-3.08167
252_5-dihydroxy-3-[(10Z)-pentadec-10-en-1-yl][1_4]benzoquinone-98.549-52.549-2.98633-30.7242-0.213924-12.7601-16.383-2.8985
26shancigusin_C-98.3849-80.3849-3.93539-33.6471-0.29249-14.1467-27.4912-3.51375
27(E)-1_7-bis-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one-98.334-76.334-3.78208-33.1929-0.275908-13.8694-25.7668-3.642
28sinalbin-98.2968-72.2968-3.5106-32.3708-0.220678-12.871-23.8086-2.97869
29pipercide-98.272-78.272-3.77969-33.172-0.276463-13.8728-26.421-3.6397
303-[(6-O-protocatechuoyl-beta-D-glucopyranosyloxy)methyl]-2(5H)-furanone-98.2356-74.2356-3.38744-31.9745-0.23708-13.1768-24.1628-3.06986
311-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanone-98.2336-78.2336-4.09307-34.0557-0.300983-14.2677-27.1221-3.92935
326-gingerdiol_3_5-diacetate-97.8617-67.8617-3.62451-32.6206-0.257216-13.5054-22.6206-3.62451
33[10]-gingerdiol-97.6673-63.6673-3.90669-33.4017-0.277072-13.826-21.7739-3.48812
3410-gingerol-97.6233-65.6233-3.90493-33.3867-0.27854-13.8462-22.4428-3.61568
35trans-caffeic_acid_stearyl_ester-97.6141-53.6141-3.14884-31.0736-0.225634-12.9065-17.067-2.958
36kuwanon_S-97.5593-79.5593-3.25198-31.3975-0.238838-13.1486-25.6045-3.25198
37regaloside_C-97.4434-65.4434-3.36012-31.7166-0.23403-13.0494-21.301-3.04511
38demethoxy-curcumin-97.3806-79.3806-3.89522-33.3037-0.287815-13.975-27.1478-3.60669
392-hydroxy-6-(12-phenyldodecyl)benzoic_acid-97.2709-67.2709-3.47396-32.0329-0.25496-13.4116-22.1534-3.35417
40Moralbanone-97.2693-71.2693-2.70192-29.4583-0.19826-12.3328-21.5841-2.6289
41sec-O-beta-D-glucosylhamaudol-97.1728-69.1728-3.03665-30.6075-0.212896-12.6208-21.7881-2.77637
42orchioside_B-97.1304-73.1304-2.94335-30.2819-0.21004-12.5604-22.7996-2.49052
43(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-96.9752-72.9752-4.21631-34.0998-0.306513-14.2317-25.6606-3.72982
44derhamnosyl_suspensaside-96.9676-62.9676-2.7705-29.644-0.196117-12.2628-19.2499-2.42419
4511-hydroxy-sec-O-beta-D-glucosylhamaudol-96.9038-64.9038-2.93648-30.2113-0.205116-12.4421-20.2348-2.48471
46forsythoside_A-96.8583-56.8583-2.20133-27.4359-0.155078-11.3312-16.1056-1.9767
473-Hydroxy-1_7-bis(4-hydroxyphenyl)-6-heptene-3_5-dione-96.7049-76.7049-4.02937-33.5257-0.296337-14.0463-26.5921-3.71942
48beta-tocotrienol-96.6872-76.6872-3.22291-31.1168-0.235469-13.0084-24.6802-3.11894
49(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-96.4657-70.4657-3.71022-32.5623-0.269143-13.5803-23.7859-3.5728
50delta-tocopherol-95.8732-69.8732-3.30597-31.2055-0.238113-12.9835-22.7428-3.19577
51wenyujinoside-95.8012-71.8012-3.09036-30.4965-0.221551-12.6689-22.8566-2.90307
52[4]-gingerdiol__(2E)-geranial_acetal-95.7495-73.7495-3.30171-31.1652-0.237855-12.9677-24.0045-3.19165
531_7-bis-(4-hydroxy-3-methoxyphenyl)-3_5-heptadione-95.7193-71.7193-3.54516-31.9064-0.257032-13.3044-23.9064-3.41855
5411(S)_16(R)-dihydroxy-octadeca-9Z_17-dien-12_14-diyn-1-yl_acetate-95.634-63.634-3.98475-33.1544-0.287687-13.8054-22.0607-3.67823
55octacosanol-95.596-41.596-3.29641-31.1153-0.232739-12.8603-13.539-3.18653
565-oxooctyl_glucosinolate-95.5606-63.5606-3.41288-31.4697-0.21499-12.5216-20.9316-3.18535
57(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene-95.5457-71.5457-3.67484-32.2518-0.268084-13.4761-24.1505-3.41235
58D-mannitol_monohexadecanoate-95.501-43.501-3.29314-31.0844-0.227074-12.7466-14.159-2.89397
59alpha-tocopherol-95.4937-69.4937-3.08044-30.3986-0.221723-12.645-22.122-2.98418
60(5S)-5-acetoxy-1_7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one-95.3544-67.3544-3.17848-30.6879-0.228967-12.7688-21.6766-2.97982
61rosmarinic_acid_ethyl_ester-95.2884-69.2884-3.40316-31.3801-0.245361-13.0606-22.8178-3.17628
622_5-Dihydroxy-3-[(10Z)-pentadec-10-en-1-yl]cyclohexa-2_5-diene-1_4-dione-95.2739-65.2739-3.81096-32.5832-0.27341-13.539-22.3234-3.66438
63(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-95.2526-69.2526-3.66356-32.1528-0.265758-13.4095-23.3764-3.40188
64dehydro-gamma-tocopherol-95.2337-69.2337-3.17445-30.649-0.229674-12.7712-22.2815-3.17445
659Z_17-octadecadiene-12_14-diyne-1_11_16-triol_1-acetate-95.1909-63.1909-3.96629-33.0008-0.286354-13.7414-21.9071-3.80764
663-hydroxy-5-_(methylsulfinyl)_pentyl_glucosinolate-95.1689-63.1689-3.39889-31.3407-0.204001-12.2708-20.8026-3.06996
671-(4-hydroxy-3-methoxyphenyl)-2-nonadecen-1-one-95.0339-51.0339-2.96981-29.9338-0.213716-12.4508-16.0747-2.87981
681-(4-hydroxyphenyl)-7-(3__4-dihydroxyphenyl)-1__6-heptadiene-3__5-dione-94.9984-76.9984-3.95827-32.9341-0.292917-13.8269-26.6939-3.79994
696-hydroxy-[10]-shogaol-94.8492-64.8492-3.79397-32.438-0.272191-13.4787-22.1781-3.51293
70guineensine-94.8463-70.8463-3.38737-31.2345-0.247309-13.0545-23.3309-3.27056
71oleuropein-94.8302-60.8302-2.49553-28.2067-0.175447-11.6416-18.0936-2.31293
723_3-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl-94.7112-76.7112-3.64274-31.9701-0.270298-13.4343-25.8941-3.38254
731-O-3-O-beta-D-galactopyranosyl_glycerol-94.5259-46.5259-2.62572-28.6275-0.184397-11.811-14.0905-2.42374
741_3_5_6-tetrahydroxy-4-prenylxanthone-94.4871-78.4871-3.77949-32.3141-0.276009-13.5069-26.8422-3.37454
75sodium_(E)-7-hydroxy-1_7-bis(4-hydroxyphenyl)hept-5-ene-3S-sulfonate-94.4539-70.4539-3.49829-31.4846-0.235894-12.815-23.4846-3.25703
763_4-O-dicaffeoyl_quinic_acid-94.3606-60.3606-2.4195-27.825-0.173621-11.5628-17.7991-2.19443
77(2S)-1-O-palmitoyl-3-O-beta-D-galactopyranosyl-snglycerol-94.323-42.323-2.7742-29.1155-0.191467-11.9429-13.0642-2.62008
78cuneataside_C-94.3145-62.3145-3.0424-30.0233-0.210329-12.3221-19.8367-2.54904
79belamcandol_A-94.2981-60.2981-3.49252-31.4327-0.249114-13.0357-20.0994-3.36779
80suspensaside-94.0085-52.0085-2.08908-26.4299-0.146756-10.9054-14.6219-1.88017
816-gingerdiol_3-monoacetate-93.9621-65.9621-3.91509-32.5749-0.277641-13.4833-22.8678-3.61393
82knidilin-93.9006-81.9006-3.91253-32.5535-0.285977-13.611-28.3934-3.91253
83(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene-93.8321-69.8321-3.60893-31.6733-0.263276-13.2344-23.5721-3.35115
842-[(6Z.9Z_12Z)-heptadeca-6_9_12-trienyI]-6-hydroxybenzoic_acid-93.8256-63.8256-3.47502-31.2752-0.253923-13.0752-21.2752-3.47502
8510-O-benzoylscandoside_methyl_ester-93.8027-65.8027-2.60563-28.4085-0.184482-11.7525-19.9286-2.34507
86dia-aurantiamide_acetate-93.7548-71.7548-2.84105-29.2295-0.210915-12.2847-22.3707-2.84105
87epiprogoitrin-93.7481-65.7481-3.90617-32.5007-0.240755-12.8381-22.7936-3.47215
88glucoerucin-93.6744-63.6744-3.74698-32.0362-0.222244-12.4937-21.7763-3.46942
89lobetyolin-93.5988-61.5988-3.34281-30.8237-0.236108-12.7414-20.2855-2.83633
904-hydroxyglucobrassicin-93.5971-67.5971-3.1199-30.1223-0.201518-12.0859-21.7547-2.83627
91emodin-8-beta-Dglucoside-93.5843-65.5843-2.92451-29.4772-0.208721-12.2271-20.6577-2.59956
926-O-trans-p-coumaroylgeniposide-93.5729-63.5729-2.46245-27.8327-0.175066-11.5301-18.9094-2.28227
93Populoside-93.1682-65.1682-2.91151-29.3462-0.207774-12.1724-20.5267-2.66195
941_5-epoxy-3-hydroxy-1-(4_5-dihydroxy-3-methoxyphenyl)-7-(3_4-dihydroxyphenyl)heptanes-93.1292-73.1292-3.44923-31.0431-0.247426-12.8985-24.3764-3.10431
95kosamol_R-93.1278-71.1278-2.82206-29.0341-0.206697-12.1478-22.1752-2.73905
96alpha-tocotrienol-93.0338-73.0338-3.00109-29.6156-0.219088-12.3775-23.2489-2.90731
97tetracosanoic-2__3-dihydroxypropylester-93.0255-37.0255-3.00082-29.6129-0.210131-12.2058-11.7864-3.00082
987-(3_4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-4-en-3-heptanone-92.9404-70.9404-3.71762-31.7852-0.271457-13.2853-24.2613-3.57463
99n-hexadec-9_11-dienyl_cinnamate-92.9149-60.9149-3.44129-30.9716-0.252118-12.9596-20.305-3.44129
100beta-tocopherol-92.8138-66.8138-3.09379-29.8702-0.222755-12.4265-21.5027-2.99399
101astilbin-92.7796-72.7796-2.89936-29.2238-0.206-12.1039-22.9242-2.50756
102benzyle_glucosinolate-92.6857-70.6857-3.56483-31.2863-0.22694-12.4924-23.8602-3.4328
103(3S)-3-O-beta-D-glucopyranosyloxy-3_4-dihydro-2_2_8-trimethyl-2H_6H-benzo[1_2-b5_4-b]dipyran-6-one-92.6219-66.6219-2.9878-29.4845-0.210297-12.1736-21.2078-2.72417
104tetrahydrocurcumin-92.5951-68.5951-3.42945-30.865-0.248643-12.8702-22.865-3.19293
105docosanoic_acid_ethyl_ester-92.4463-48.4463-3.55563-31.2055-0.250788-12.8932-16.3532-3.55563
106diversoside-92.4406-62.4406-2.64116-28.2601-0.186929-11.6896-19.0887-2.49839
107methoxy-[10]-gingerol-92.4366-60.4366-3.55525-31.2023-0.253593-12.9402-20.4006-3.42358
108acetoxy-[10]-gingerol-92.4306-58.4306-3.30109-30.439-0.235481-12.624-19.2422-3.30109
109(3R_5S)-3_5-dihydroxy-1-(4-hydroxy-3_5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane-92.402-62.402-3.18628-30.0757-0.227334-12.4741-20.3111-3.08007
110methyl_rosmarinate-92.321-68.321-3.41929-30.7737-0.246627-12.8099-22.7737-3.18348
1111_5-dihydroxy-1_7-bis(4-hydroxyl-3-methoxyphenyl)-4_6-hepta-diene-3-one-92.1797-68.1797-3.29213-30.3563-0.238569-12.6559-22.4527-3.17861
112alpinoid_B-92.1433-72.1433-3.83931-31.9443-0.282323-13.3831-25.0107-3.68573
1133-O-caffeoylquinic_acid_butyl_ester-91.9836-63.9836-3.17185-29.9395-0.224127-12.3777-20.8259-3.06612
114delta-tocotrienol-91.9621-71.9621-3.17111-29.9325-0.231882-12.5168-23.4227-3.0654
1155-methoxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone-91.9227-71.9227-3.83011-31.8678-0.28161-13.3505-24.9342-3.67691
116shancigusin_D-91.887-75.887-3.82863-31.8555-0.286815-13.4288-26.3086-3.40322
117hexyl_glucosinolate-91.855-61.855-3.6742-31.414-0.227668-12.4309-21.1541-3.06183
118(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-91.8463-67.8463-3.99332-32.2963-0.290302-13.479-23.8571-3.67385
119(5R)-5-hydroxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone-91.8197-65.8197-3.53153-30.994-0.254777-12.9026-22.2177-3.27928
1206-O-beta-glucosylaucubin-91.8033-59.8033-2.62295-28.0653-0.18055-11.5019-18.2825-2.13496
1215_6_9-trihydroxy-octadec-7-enoic_acid-91.7709-55.7709-3.99004-32.2698-0.278563-13.2875-19.6109-3.67084
1226_13-nonacosanediol-91.7686-35.7686-2.96028-29.2128-0.208201-12.0584-11.3863-2.78087
123progoitrin-91.6844-63.6844-3.82018-31.7852-0.235455-12.5555-22.0782-3.27444
124ethyl_rosmarinate-91.6686-69.6686-3.52572-30.943-0.255819-12.906-23.5169-3.39513
1256-O-E-feruloylmonotropein-91.652-59.652-2.2913-26.7992-0.162075-11.0832-17.4423-2.23541
1265-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone-91.6325-67.6325-3.6653-31.3379-0.26607-13.0727-23.13-3.3938
127(5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one-91.5204-69.5204-3.81335-31.7284-0.278693-13.2654-24.1014-3.66082
128curcumin-91.5197-69.5197-3.38962-30.5066-0.247093-12.7437-23.1732-3.15585
129(3R_5S)-3_5-diacetoxy-1_7-bis(4-hydroxy-3-methoxyphenyl)heptane-91.4926-59.4926-2.7725-28.5243-0.198678-11.8479-18.5478-2.61407
130trans-1(3-methoxy-4-hydroxyphenyl)-7-phenyl-5-ol-4_6-dien-3-heptanone-91.3371-69.3371-3.80571-31.6648-0.278134-13.2388-24.0378-3.65348
131(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)7-(4_5-dihydroxy-3-methoxyphenyl)-3-heptanone-91.1989-63.1989-3.25711-30.0334-0.233593-12.478-20.8125-2.84997
1321-(4-hydroxy-3_5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one-91.1298-67.1298-3.25463-30.0106-0.235826-12.5113-22.107-3.14241
1338-geranylapigenin-91.0908-73.0908-3.03636-29.3157-0.224109-12.2971-23.5228-2.84659
134(+-)-Hexahydrocurcumin-90.9762-64.9762-3.36949-30.3254-0.24298-12.6224-21.6587-3.24915
135(Z)-1-methyl-2-(tridec-8-enyl)quinolin-4(1H)-one-90.9652-68.9652-3.63861-31.1097-0.267936-13.0395-23.5858-3.63861
1365-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(3_4-dihy-droxyphenyl)heptan-3-one-90.881-64.881-3.49542-30.6772-0.252173-12.7707-21.9008-3.24575
137desrhamnosyl_acteoside-90.8555-58.8555-2.67222-28.0452-0.1899-11.6165-18.1674-2.39093
138squalene-90.7175-60.7175-3.02392-29.1956-0.220885-12.2044-19.5407-3.02392
139maesol-90.6999-56.6999-2.83437-28.5687-0.204918-11.9014-17.8594-2.74848
140(3S_5S)-3_5-diacetoxy-1_7-bis-(4-hydroxy-3-methoxyphenyl)heptane-90.5792-58.5792-2.74482-28.2395-0.196695-11.7296-18.263-2.58798
141carthamoside_B8-90.5344-62.5344-2.8292-28.5166-0.196633-11.7245-19.6971-2.5867
142loganic_acid-90.4991-72.4991-3.48073-30.5483-0.24111-12.5459-24.4723-3.01664
1431_7-bis-(4-Hydroxy-3-methoxyphenyl)-5-methoxyheptan-3-one-90.4777-64.4777-3.23135-29.7958-0.232924-12.4003-21.2336-3.01592
144osmanthuside_H-90.4709-60.4709-3.0157-29.1162-0.209223-11.964-19.4614-2.51308
145retrofracamide_C-90.4496-72.4496-3.76873-31.3571-0.274567-13.0965-25.1169-3.76873
1465(S)-acetoxy-7-(4-dihydroxyphenyl)-1-phenyl-3-heptanone-90.41-68.41-3.6164-30.9198-0.265598-12.9485-23.3959-3.47731
147beta-methoxylferruginoside_B-90.388-54.388-2.58251-27.6326-0.177766-11.3246-16.627-2.2597
148compound_2-90.3511-80.3511-4.30243-32.7487-0.320074-13.7733-29.1241-4.30243
149tetrahydrodemethoxycurcumin-90.332-68.332-3.61328-30.8931-0.263839-12.9124-23.3692-3.47431
150chrysophanol-8-beta-D-glucoside-90.3158-64.3158-2.91341-28.7503-0.208885-11.9439-20.4737-2.58045
151(3S_5S)-3_5-dihydroxy-1_7-bis(4-hydroxy-3-methoxyphenyl)heptanes-90.2943-62.2943-3.34423-30.0981-0.239868-12.5054-20.7648-3.00981
152(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-90.2592-68.2592-3.92431-31.7382-0.287115-13.2743-24.0023-3.61037
1533-butenyl_glucosinolate-90.2535-66.2535-3.92406-31.7362-0.242367-12.5449-23.297-3.76056
154trifolrhizin-90.1789-74.1789-2.73269-28.1147-0.195025-11.6618-23.1265-2.50497
155(2S_6z_)-3_7-dimethyloct-3(10)-ene-1_2_6_7-tetrol_1-O-beta_-D-glucopyranoside-90.1754-58.1754-3.60701-30.8395-0.246112-12.6019-19.8957-3.10949
156icarisid_C-90.0874-56.0874-3.10646-29.3223-0.215255-12.0437-18.2557-2.72992
157palmitic_acid_ester_of_coniferyl_alcohol-89.9939-49.9939-2.9998-28.9627-0.21499-12.0304-16.0895-2.90303
158vanillic_acid_4-O-neohesperidoside-89.8946-63.8946-2.72408-28.0261-0.189086-11.518-19.9202-2.49707
159(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one-89.8854-73.8854-4.28026-32.5799-0.320619-13.7337-26.7805-4.0857
1607-O-galloy1-D-sedoheptulose-89.8317-55.8317-3.59327-30.722-0.247959-12.6012-19.0942-2.99439
161meso-hannokinol-89.7169-65.7169-3.90073-31.5475-0.283571-13.1665-23.1083-3.58867
162(5S)-5-hydroxy-7-(3__4-dihydroxyphenyl)-l-phenyl-3-heptanone-89.714-67.714-3.90061-31.5465-0.285381-13.1942-23.8105-3.58856
163engeletin-89.6789-71.6789-2.89287-28.5476-0.20645-11.8413-22.8176-2.56225
164hexahydrocurcumin-89.6766-63.6766-3.32135-29.8922-0.239509-12.4421-21.2255-3.0923
165[10]-gingerdiol__cyclic_methyl_orthoester-89.5681-61.5681-3.08855-29.1533-0.219229-12.0708-20.0396-2.9856
166Z-ligustilide-SG1a-89.4654-57.4654-2.63133-27.6161-0.18054-11.3056-17.7384-2.29398
1673_4_5-trihydroxyl_3-methoxyl_4-caffeoyl_lignan-89.4585-61.4585-2.35417-26.6089-0.171866-11.121-18.2805-2.29381
168Kaempferol-3-O-coumaroylglucoside-89.4579-59.4579-2.08042-25.5346-0.149965-10.627-16.9715-1.98795
169[10]-gingerol-89.4404-57.4404-3.57762-30.5882-0.255193-12.6856-19.6443-3.57762
170(E)-[10]-shogaol-89.3533-61.3533-3.72305-30.9771-0.268759-12.8982-21.27-3.57413
171[8]-gingerdiol-89.3081-59.3081-3.88296-31.4037-0.275263-12.997-20.8547-3.57232
172asperulosidic_acid-89.308-65.308-2.97693-28.742-0.207036-11.8198-21.0181-2.79087
173dehydro-beta-tocopherol-89.295-63.295-2.9765-28.7378-0.215351-11.9748-20.3702-2.88048
174cynanogenin_A-89.2337-75.2337-3.43206-30.1211-0.246911-12.5275-25.3954-3.30495
175(E)-[8]-shogaol-89.1824-65.1824-4.05375-31.8277-0.292964-13.2574-23.2625-4.05375
176phenethyl_alcohol_xylopyranosyl(1-6)glucopyranoside-89.1311-63.1311-3.07349-29.011-0.216093-11.9738-20.5484-2.78535
1776-hydroxy-[8]-shogaol-89.1219-63.1219-3.87486-31.3383-0.278146-13.0241-22.1958-3.56488
1781_7-bis(4-hydroxyphenyl)-3-heptanone-89.1145-69.1145-4.05066-31.8035-0.298675-13.3362-24.6658-3.87455
1797-bis(4-hydroxy-3-methoxyphenyl)-3-89.096-61.096-3.29985-29.6987-0.236684-12.3394-20.3653-2.96987
1801-methyl-2-pentadecylquinolin-4(1H)-one-89.068-61.068-3.29882-29.6893-0.241003-12.4114-20.356-3.29882
1817-(4_5-dihydroxy-3-methoxyphenyl)-1-phenyl-4-heptene-3-one-89.0652-69.0652-3.71105-30.8772-0.272892-12.9361-23.9436-3.42559
182trans-3_5_4-trihydroxystilbene-4-O-beta-d-(6-O-galloyl)-glucopyranoside-88.9793-56.9793-2.28152-26.2382-0.164024-10.9101-16.802-2.02226
183polygalatenosides_B-88.9713-62.9713-3.06798-28.959-0.213661-11.9145-20.4964-2.78035
184(3-methylthio)_propyl_glucosinolate-88.9105-62.9105-3.70461-30.8236-0.218744-12.0027-21.8099-3.41964
1851-methyl-2-((6Z_9Z)-pentadeca-6_9-dienyl)quinolin-4(1H)-one-88.9057-64.9057-3.2928-29.6352-0.243218-12.4342-21.6352-3.2928
186gluconapin-88.8711-62.8711-3.86396-31.2501-0.23801-12.3416-22.1076-3.41812
187dehydro-delta-tocopherol-88.8504-62.8504-3.06381-28.9197-0.221781-12.0526-20.457-2.96168
188(3R_5S)-3-acetoxy-5-hydroxy-1_7-bis(4-hydroxy-3-methoxyphenyl)heptane-88.7712-58.7712-2.95904-28.5692-0.212133-11.8682-18.9143-2.7741
189(3R)-3-hydroxy-12-1(1R_4R_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-3-O-beta-D-glucopyranoside-88.6561-48.6561-2.60753-27.3663-0.180709-11.2408-15.0191-2.46267
190octadeca-1_9-dien-4_6-diyn-3_8_18-triol-88.6402-58.6402-4.22096-32.1285-0.305248-13.3856-21.2547-3.69334
191octacosane-88.6341-38.6341-3.16551-29.1887-0.224536-12.0827-12.7229-3.16551
1923_5-di-o-caffeoylquinic_acid-88.6115-58.6115-2.27209-26.1298-0.163043-10.8583-17.2834-2.1098
193cinnamyl-(6-O-b_-xylopyranosyl)-O-b_-glucopyranoside-88.5996-62.5996-2.95332-28.514-0.206804-11.7528-20.1464-2.76874
194salvianolic_acid_D-88.5575-62.5575-2.95192-28.5004-0.212711-11.8599-20.1329-2.76742
195diacetoxy-[8]-gingerdiol-88.5486-54.5486-3.0534-28.8214-0.216756-11.9338-17.7549-3.0534
196bis(7-hydroxyheptyl)_hexanedioate-88.5448-42.5448-3.40557-29.8886-0.236432-12.2841-14.3611-3.16231
197bavachalcone-88.5266-72.5266-3.68861-30.6905-0.272927-12.8844-25.1436-3.54107
198piperchabamide_D-88.5035-66.5035-3.40398-29.8746-0.247578-12.4703-22.4485-3.40398
199(5S)-7-(4-hydroxy-phenyl)-5-methoxy-1-phenylheptan-3-one-88.4946-68.4946-3.84759-31.1177-0.283281-13.0422-24.085-3.68728
200secologanin-88.4828-64.4828-3.27714-29.4943-0.227836-12.1277-21.4943-3.05113

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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