Protein sequence
Chain A:
GLDAVRKRPGMXIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIGVSAAEVIMTVLHAHGVGVSVVNALSQKLELVIQREGKIHRQIXEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEXEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHXE

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
1nymphaeol-a-74.7339-54.7339-2.41077-23.7901-0.176062-9.94414-17.4235-2.19806
2(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-73.0244-49.0244-3.17497-25.6779-0.230811-10.7168-17.2386-2.92098
37_3_4-trihydroxy-3-benzyl-2H-chromene-72.6565-62.6565-3.63283-26.7669-0.268828-11.2376-23.0829-3.30257
44-hydroxyglucobrassicin-72.6451-46.6451-2.4215-23.3794-0.156408-9.38045-15.0118-2.20137
5Acetylshikonin-71.5743-57.5743-2.98226-24.8134-0.216679-10.3541-19.9599-2.86297
61-(2_4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)_1-propanone-71.5164-55.5164-3.57582-26.3469-0.26076-11.0074-20.4524-3.25075
7(3S)-1_7-Bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-71.2462-51.2462-3.23846-25.4266-0.238788-10.6622-18.2889-2.96859
8anemarcoumarin_A-71.0747-63.0747-3.55373-26.1841-0.264951-11.0204-23.2369-3.23067
92-phenylethyl-6-D-glucopyranosid-70.8798-52.8798-3.54399-26.1124-0.249314-10.7795-19.4811-3.22181
105-methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone-69.8066-49.8066-3.03507-24.5464-0.223459-10.288-17.5137-3.03507
11cuneataside_A-69.4658-55.4658-3.15754-24.7912-0.221029-10.2172-19.7948-2.67176
12prunasin-69.3732-51.3732-3.30349-25.145-0.234936-10.4178-18.6207-3.01623
13anemarchalconyn-69.32-59.32-3.85111-26.4505-0.29098-11.1822-22.6348-3.466
141-(2_4-dihydroxyphenyl)-2-hydroxy-3-(4-hydroxyphenyl)1-propanone-68.9808-52.9808-3.44904-25.4127-0.251514-10.6171-19.5183-3.13549
154-(4-hydroxybenzyl)-3-(3-hydroxy-phenethyl)furan-2(5H)-one-68.3438-54.3438-2.97147-24.032-0.220227-10.0946-19.1091-2.84766
163-(3_4-Dihydroxybenzyl)-7-hydroxychroman-4-one-68.1481-58.1481-3.24515-24.701-0.238054-10.3402-21.0764-2.96296
171_3-bis-di-p-hydroxyphenyl-4-penten-1-one-68.1303-54.1303-3.40651-25.0994-0.253935-10.5633-19.9418-3.09683
182-(3_4-dihydroxyphenyl)_ethyl-O-beta-D-glucopyranosidel-67.9389-45.9389-3.08813-24.2462-0.214793-9.97131-16.3948-2.71756
19(5R)-5-hydroxy-1_7-diphenylheptan-3-one-67.7618-49.7618-3.22675-24.561-0.239979-10.3287-18.0367-3.22675
205_7-Dihydroxy-3-(4-hydroxybenzyl)chroman-4-one-67.5004-57.5004-3.21431-24.4662-0.235791-10.2419-20.8416-2.9348
215-hydroxy-1_7-diphenyl-6-heptene-3-one-67.4655-51.4655-3.21264-24.4535-0.240647-10.3082-18.6542-3.21264
223_5-dihydroxy-1_7-diphenylheptane-67.4503-47.4503-3.21192-24.448-0.237182-10.2569-17.1988-3.06592
231_7-diphenyl-5-heptene-3-one-67.402-53.402-3.3701-24.8311-0.254973-10.5022-19.6735-3.3701
24Deoxyshikonin-67.3777-57.3777-3.20846-24.4217-0.235328-10.2228-20.7971-3.06262
25Sappanol-67.3089-53.3089-3.0595-24.0214-0.221201-10.0072-19.025-2.69236
263-(4-hydroxybenzyl)-5_7-dihydroxy-6-methyl-chroman-4-one-67.2636-57.2636-3.05744-24.0052-0.22399-10.0445-20.4364-2.80265
273_3_4_5_7-pentahydroxiflavanon-67.2361-55.2361-3.05618-23.9954-0.220992-9.99679-19.7128-2.68944
28dopa-67.2261-55.2261-4.80186-27.893-0.342676-11.5696-22.914-4.20163
295_8-dihydroxy-2-(2-phenylethyl)-chromone-67.0738-57.0738-3.19399-24.3116-0.237613-10.2249-20.687-3.04881
30eriodictyol-67.0474-57.0474-3.19273-24.302-0.232605-10.1499-20.6774-2.79364
31aromadendrin-67.0377-57.0377-3.19227-24.2985-0.232571-10.1484-20.6739-2.91468
32benzyle_glucosinolate-66.9339-44.9339-2.57438-22.5937-0.163887-9.0215-15.1676-2.47903
33(4E)-1_7-diphenylhept-4-en-3-one-66.8784-52.8784-3.34392-24.6382-0.252992-10.4206-19.4806-3.34392
345-hydroxy-2-(2-phenylethyl)chromone-66.8772-58.8772-3.34386-24.6378-0.251152-10.3952-21.6905-3.18463
35(-)-catechin-66.8186-54.8186-3.18184-24.2191-0.230201-10.0918-19.8696-2.78411
366-hydroxy-2-(2-phenylethyl)chromone-66.7966-58.7966-3.33983-24.6081-0.250849-10.3826-21.6608-3.18079
37batatansin_III-66.7498-54.7498-3.70832-25.4698-0.273253-10.678-20.891-3.33749
38dihydrocaffeic_acid_(DHCA)-66.7465-56.7465-5.13435-28.3867-0.368436-11.7961-24.1338-4.76761
39epiprogoitrin-66.7215-38.7215-2.78006-23.131-0.171348-9.13699-13.424-2.56621
40salvianic_acid_C-66.7106-40.7106-2.47076-22.2369-0.176803-9.23194-13.5702-2.22369
41benzyl_beta_-D-glucopyranoside-66.6538-50.6538-3.5081-24.9789-0.246616-10.3092-18.9828-3.17399
42(3R)-5_7-_dihydroxy-3-(4-hydroxybenzyl)-6-methylchroman-4-one-66.6535-56.6535-3.02971-23.7875-0.221958-9.95342-20.2187-2.77723
433-O-galloyl-(-)-shikimic_acid-66.5345-48.5345-2.8928-23.3958-0.204568-9.67484-17.0664-2.66138
44demethoxy-[6]-gingerol-66.4591-44.4591-3.49784-24.9059-0.251404-10.3552-16.6613-3.16472
451-(3_5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-ethane-1_2-diol-66.3219-50.3219-3.49063-24.8546-0.252894-10.3614-18.8585-3.15819
46shancigusin_C-66.2825-48.2825-2.6513-22.6683-0.197052-9.53073-16.5124-2.45491
473_5_2-trihydroxy-4-methyl_bibenzyl-66.2447-54.2447-3.68026-25.2771-0.271186-10.5972-20.6982-3.31223
48benzyl_salicylate-66.1736-56.1736-3.89256-25.7356-0.289935-10.8282-21.8465-3.89256
493-Hydroxy-1_7-bis(4-hydroxyphenyl)-6-heptene-3_5-dione-66.1456-46.1456-2.75607-22.9314-0.202693-9.60757-15.9978-2.64582
50Mandelic_acid_B_-D-glucopyranoside-66.0395-48.0395-3.0018-23.5684-0.210803-9.72362-17.1445-2.87128
51Plathymenin-66.0178-56.0178-3.14371-23.9288-0.229033-9.99402-20.3042-2.75074
52butin-65.9902-57.9902-3.29951-24.311-0.242392-10.1818-21.3638-2.86914
53glucoside_salidroside-65.9846-45.9846-3.14212-23.9168-0.219729-9.85351-16.6676-2.74936
544-hydroxycinnamyl-O-b_-D-glucopyranoside-65.9169-45.9169-2.99622-23.5246-0.211063-9.71557-16.387-2.63668
55Febrifugine-65.8939-55.8939-2.99518-23.5164-0.218668-9.82861-19.9476-2.86495
56(2S)-6_7_4-trihydroxyflavan-65.7646-57.7646-3.46129-24.6457-0.254643-10.3269-21.6476-3.13165
57Glucosinolates-65.6936-39.6936-2.18979-21.1422-0.141441-8.48282-12.7746-1.99072
5810-O-acetylgeniposide-65.5774-41.5774-2.18591-21.1048-0.152365-8.68556-13.3809-2.1154
59(2R_3S)-2-(3_4-dihydroxyphenyl)-3-acetylamino-7-(N-acetyl-2-aminoethyl)-1_4-benzodioxane-65.5333-51.5333-2.34047-21.5812-0.169601-8.99741-16.9708-2.25977
60pinocembrin-65.3361-59.3361-3.43874-24.4851-0.254974-10.2865-22.2366-3.26681
615-trihydroxybibenzyl-65.2695-53.2695-3.83938-25.384-0.28347-10.649-20.7171-3.62608
626_7_4-trihydroxyflavanone-65.2561-57.2561-3.26281-24.0406-0.239695-10.0686-21.0933-2.96619
63indican-65.1186-51.1186-3.10089-23.6029-0.220527-9.77892-18.5285-2.95994
64progoitrin-65.0455-37.0455-2.71023-22.55-0.167044-8.90749-12.843-2.40909
656-O-galloyl-D-glucose-65.0224-43.0224-2.82706-22.8641-0.196868-9.40662-15.1281-2.40824
662-phenylethyl_beta-D-glucopyranoside-64.9775-46.9775-3.24888-23.9379-0.228553-9.88183-17.3067-3.09417
67(3R)-5_7-dihydroxy-3-(4-hydroxybenzyl)-6_8-dimethylchroman-4-one-64.9091-54.9091-2.82213-22.8242-0.206504-9.54654-19.3079-2.59636
682_3_7-trihydroxy-5-(3_4-dihydroxy-E-styryl)-6_7_8_9-tetrahydro-5H-benzocycloheptene-64.8555-50.8555-2.70231-22.4841-0.197519-9.40086-17.6306-2.59422
69Pinocembrin-64.8287-56.8287-3.24143-23.8831-0.239865-10.0269-20.9359-3.08708
70octadeca-1_9-dien-4_6-diyn-3_8_18-triol-64.7912-34.7912-3.0853-23.4842-0.223119-9.78415-12.6104-2.81701
71Caffeic_acid-64.7544-54.7544-4.62532-26.8675-0.331826-11.1639-22.7183-4.04715
722-hydroxy-3-(3_4-dihydroxyphenyl)propanoic_acid.-64.6952-52.6952-4.62109-26.8429-0.328132-11.1155-21.8639-4.31301
731-O-caffeoylglycerol-64.6538-44.6538-3.59188-24.67-0.25431-10.2059-17.0386-3.07875
743-(4-hydroxybenzyl)-5_7-dihydroxy-6_8-dimethyl-chroman-4-one-64.6155-54.6155-2.80937-22.721-0.20557-9.50336-19.2046-2.58462
756-hydroxy-2-(2-hydroxy-2-phenylethyl)chromone-64.4979-54.4979-3.07133-23.3779-0.228487-9.83221-19.7533-2.93172
763-butenyl_glucosinolate-64.3892-40.3892-2.79953-22.6414-0.172911-8.94985-14.2022-2.68288
77houttuynamide_A-64.3887-50.3887-3.21943-23.721-0.235614-9.92218-18.5634-2.79951
78(3R_5R)-1-(4-hydroxyphenyl)-7-phenyl-3_5-heptanediol-64.3181-42.3181-2.92355-22.954-0.214121-9.60377-15.1026-2.79644
79isobavachalcone-64.2261-48.2261-2.67609-22.266-0.198009-9.34766-16.7191-2.47024
80caffeic_acid_ethyl_ester-64.1143-52.1143-4.27429-25.9971-0.307937-10.8174-21.1313-3.77143
81pinobaksin-64.0192-56.0192-3.20096-23.5849-0.235152-9.87772-20.6377-3.04853
82tristin-63.9265-49.9265-3.36455-23.9569-0.245609-10.0123-18.7103-3.04412
83gluconapin-63.8158-37.8158-2.7746-22.4398-0.170908-8.86217-13.2973-2.55263
84broussonin_A-63.7532-49.7532-3.35543-23.8919-0.246815-10.0106-18.6453-3.18766
85l-tyrosine-63.7036-53.7036-4.90027-27.0925-0.353555-11.2788-22.8396-4.55025
86caffeic_acid_(CA)-63.6224-55.6224-4.89403-27.058-0.355143-11.286-23.6557-4.2415
873-(3__4-dihydroxyphenyl)-2-hydroxypropanoate-63.5657-47.5657-3.73916-24.7214-0.264584-10.2251-18.4988-3.34556
88aglycone-63.5284-53.5284-3.02516-23.0265-0.220397-9.61716-19.4019-2.7621
89ginsenoyne_E-63.4899-43.4899-3.34157-23.7932-0.245755-9.96867-16.2981-3.34157
901-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3_5-heptanediol-63.4726-39.4726-2.64469-22.0047-0.192104-9.18128-13.6844-2.44126
912_4_4-trihydroxychalcone-63.4606-51.4606-3.34003-23.7823-0.247655-9.99123-19.2852-3.02194
926-hydroxy-2-naphthoic_acid-63.4479-59.4479-4.532-26.3254-0.338993-11.092-24.6657-4.22986
937-Hydroxy-3-(4-hydroxybenzyl)chroman-63.395-55.395-3.33658-23.7577-0.247359-9.98035-20.7596-3.01881
942-(2-phenylethyl)chromone-63.3546-57.3546-3.33445-23.7425-0.253133-10.0531-21.494-3.33445
953-(3-hydroxyphenethyl)furan-2(5H)-one-63.2148-55.2148-4.21432-25.6324-0.309549-10.7347-22.3885-3.95093
964_5_7-trihydroxyflavanone-63.1787-55.1787-3.15893-23.2752-0.232065-9.74803-20.328-2.87176
97(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-63.1313-39.1313-2.74484-22.1991-0.199542-9.2649-13.7599-2.42813
986-(4-hydroxyphenyl)-4-hydroxyhexan-2-one-63.0882-49.0882-4.20588-25.581-0.302948-10.6436-19.9043-3.94301
993-deoxysappanol-63.051-51.051-3.00243-22.8535-0.218708-9.54442-18.5039-2.86595
100demethoxy-[6]-shogaol-62.9775-42.9775-3.31461-23.6012-0.241885-9.86264-16.1061-3.14888
101beta-hydroxyisovalerylshikonin-62.9652-40.9652-2.24876-20.7355-0.161276-8.61504-13.4905-2.17121
102benzyl_benzoate-62.9496-54.9496-3.93435-24.9816-0.296602-10.5533-21.8067-3.93435
103Shikonin-62.9276-50.9276-2.99655-22.8088-0.218281-9.52575-18.4592-2.86035
104malabaricone_C-62.917-34.917-2.41989-21.2378-0.175541-8.85738-11.7864-2.24704
1054-Methyl-2-oxo-2-phenylethyl_ester_benzoic_acid-62.8344-52.8344-3.30707-23.5476-0.247115-9.91816-19.8-3.30707
106(3R)-1_7-Bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-62.8111-42.8111-2.85505-22.4162-0.210517-9.39983-15.2785-2.61713
107vestitone-62.6923-54.6923-2.98535-22.7234-0.218996-9.51235-19.8238-2.84965
1081_2-dihydroxy-6-8-dimethoxy-xanthone-62.6817-54.6817-2.98485-22.7196-0.217459-9.48899-19.82-2.72529
1093_5-dihydroxy_bibenzyl-62.6699-52.6699-3.91687-24.8706-0.292506-10.4733-20.9021-3.68647
110phellodenol-C-62.6662-52.6662-3.48146-23.9116-0.256536-10.0247-20.0959-3.29822
111Isobutylshikonin-62.6496-46.6496-2.32036-20.8832-0.168231-8.70792-15.5499-2.23749
112erythro-honokitriol-62.6242-40.6242-2.72279-22.0208-0.197965-9.19088-14.2848-2.60934
1134-Omethylepisappanol-62.5808-48.5808-2.72091-22.0055-0.196601-9.1655-17.0827-2.50323
114Dihydrochalcone-62.4755-54.4755-3.90472-24.7934-0.297132-10.5065-21.6186-3.90472
115plantasioside-62.4093-38.4093-1.83557-19.2644-0.130996-7.99071-11.8561-1.68674
116phenylpropenoids_rosin-62.3959-44.3959-2.97123-22.616-0.210576-9.35924-16.0917-2.83618
1179_12-Octadecadienoic_acid__methyl_ester-62.3522-32.3522-2.96915-22.6002-0.21175-9.37221-11.7264-2.96915
118hexyl_glucosinolate-62.2847-32.2847-2.49139-21.3011-0.154376-8.4291-11.0412-2.30684
1192-methyl-n-butyrylshikonin-62.2515-44.2515-2.22327-20.5005-0.161095-8.54661-14.5728-2.1466
120p-coumaric_acid-62.2115-56.2115-5.18429-27.1734-0.381324-11.3853-24.5526-4.7855
121compound_2-62.1972-52.1972-2.96177-22.544-0.220337-9.48149-18.9194-2.82715
1224-hydroxy-4-methoxydalbergione-62.1387-52.1387-3.10694-22.8921-0.229912-9.61085-19.2081-2.95899
1234-(7-Hydroxy-2_2-dimethyl-9betaH-1_3_5-trioxa-cyclopenta[alpha]naphthalen-3alpha-ylmethyl)-_benzene-1_2-diol-62.1303-52.1303-2.48521-21.2483-0.180428-8.86414-17.8283-2.30112
1242-tetradecenoic_acid-62.0924-40.0924-3.88078-24.6414-0.27555-10.2037-15.9107-3.88078
125PQ-2-62.0865-38.0865-3.10432-22.8729-0.224657-9.53172-14.0312-2.9565
126Alpinetin-62.0683-56.0683-3.10341-22.8661-0.229651-9.59996-20.6557-2.95563
127gallocatechin-62.0468-48.0468-2.82031-22.1434-0.202594-9.20495-17.1471-2.48187
128Desmethylagrimonolide-61.9223-49.9223-2.81465-22.099-0.206203-9.2469-17.8164-2.5801
129shancigusin_D-61.8301-45.8301-2.57626-21.4353-0.192996-9.03614-15.8884-2.47321
1301_7-diphenyl-5-methoxy-3-heptanone-61.6928-43.6928-2.80422-22.0171-0.208146-9.25292-15.5932-2.80422
1312-(3_4-dihydroxyphenyl)-1_3-benzodioxole-5-aldehyde-61.675-53.675-3.24605-23.1131-0.238847-9.68529-20.115-2.93691
1321_7-Diphenyl-5-hydroxy-4__6-heptadien-3-one-61.6548-47.6548-2.93594-22.3474-0.221514-9.44303-17.2729-2.93594
1331_7-diphenyl-3_5-heptadione-61.6144-45.6144-2.93402-22.3328-0.219777-9.41417-16.5334-2.93402
1344_7-Dihydroxyflavanone-61.6046-55.6046-3.24235-23.0867-0.240412-9.69901-20.8382-2.93355
135isobutyl_beta_-D-Glucopyranoside-61.5682-45.5682-3.84801-24.4333-0.260595-9.95924-18.0837-3.42045
1365_7-dihydroxy-6-methyl-3-(2_4-dihydroxybenzyl)chroman-4-one-61.5073-49.5073-2.67423-21.6281-0.19446-9.02737-17.4085-2.36567
1372-hydroxychalcone-61.4946-53.4946-3.61733-23.9159-0.274228-10.1219-20.8046-3.61733
138RosA-61.4904-39.4904-2.36502-20.7563-0.17114-8.64945-13.3301-2.27742
139radicamine__A-61.4424-47.4424-3.41347-23.4447-0.2407-9.68584-18.1027-3.07212
1407_4-Dihydroxy-5-methoxy_flavanones-61.4369-53.4369-2.92557-22.2684-0.21461-9.32187-19.3688-2.67117
141uridine-61.4257-51.4257-3.61328-23.8892-0.251533-9.82724-20-3.23293
142(2R)-sodium_3-phenyllactate-61.4199-53.4199-5.11832-26.8276-0.371877-11.1945-23.3333-5.11832
143(2R_3R)-13-hydroxysandalnol-61.3263-45.3263-3.40702-23.4004-0.241103-9.67903-17.2952-3.06632
1444-(4-hydroxyphenyl)-2-butanone-61.2491-53.2491-5.10409-26.753-0.373024-11.1852-23.2587-4.71147
145(+)-epicatechin-61.2458-49.2458-2.91646-22.1991-0.211002-9.25009-17.8496-2.55191
146chrysophanol-8-beta-D-glucoside-61.2408-35.2408-1.97551-19.4949-0.14164-8.09883-11.2182-1.8012
147paeonilactone-C-61.2096-51.2096-2.66129-21.5234-0.192293-8.96467-18.007-2.66129
1486-hydroxy-1_7-diphenyl-4-en-3-heptanone-61.1879-45.1879-2.91371-22.1782-0.218256-9.34901-16.3788-2.91371
149cyclopentaneundecanoic_acid-61.1844-39.1844-3.39913-23.3462-0.241461-9.66888-14.9516-3.39913
150disporopsin-61.1805-49.1805-2.78093-21.8343-0.202402-9.1162-17.5517-2.54919
151cinnamic_acid-61.1651-57.1651-5.56046-27.5025-0.415676-11.5857-25.704-5.56046
152trans-o-hydroxycinnamic_acid-61.1585-55.1585-5.09654-26.7134-0.37487-11.1926-24.0927-5.09654
153Bis-(4-hydroxyphenyl)_methane-61.1472-53.1472-4.07648-24.794-0.305391-10.4521-21.5501-3.8217
154bis(4-hydroxybenzyl)_ether-61.114-49.114-3.59494-23.7679-0.265422-9.97102-19.101-3.21653
155(2S_7R)-2_12_13-trihydroxy-10-campherene-61.1139-45.1139-3.39522-23.3193-0.240267-9.64551-17.2142-3.21652
1567-O-galloy1-D-sedoheptulose-61.1038-27.1038-2.44415-20.8972-0.168663-8.5714-9.26936-2.03679
157Homoisoflavon-61.0955-57.0955-3.59385-23.7607-0.272398-10.0556-22.2051-3.59385
1583_5-dihydroxy-4-methylbibenzyl-61.0658-51.0658-3.5921-23.7491-0.267506-9.99178-19.86-3.39254
1594-(hydroxyphenacyl)-beta-D-glucopyranoside-61.0564-41.0564-2.77529-21.79-0.194272-8.9803-14.6523-2.54402
1601_3_5_6-tetrahydroxy-4-prenylxanthone-61.0515-45.0515-2.44206-20.8793-0.178339-8.7273-15.4074-2.44206
161BB1-61.0081-49.0081-2.65253-21.4525-0.191686-8.93556-17.2329-2.44033
1623-Deoxysappanchalcone-61.0051-51.0051-3.38917-23.2778-0.253928-9.81328-19.4621-3.05026
163(2S_7S)-2_12_13-trihydroxy-10-campherene-60.9758-44.9758-3.38755-23.2666-0.239725-9.62371-17.1615-3.04879
164(3R_8S)-falcarindiol-60.9583-36.9583-3.20833-22.8445-0.234129-9.54641-13.8503-3.04791
165Dimethylflavanones-60.8921-54.8921-2.89963-22.071-0.214184-9.26054-19.8962-2.89963
1665_7_4-trihydroxydihydroflavonol-60.8861-50.8861-2.89934-22.0688-0.21123-9.21715-18.4442-2.76755
167pinosylvin-60.8708-52.8708-3.80442-24.1566-0.286807-10.2048-20.9818-3.58063
168(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one-60.8593-44.8593-2.89806-22.0591-0.217083-9.2988-16.2597-2.89806
1691_2_5-trihydroxyxanthone-60.8134-54.8134-3.37852-23.2046-0.249037-9.72943-20.9152-3.04067
170(3R)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-60.8048-40.8048-2.76386-21.7002-0.203793-9.09959-14.5625-2.64369
171propranolol-60.7347-46.7347-3.19656-22.7607-0.234192-9.52391-17.5141-3.19656
172sinigrin-60.7309-36.7309-2.76049-21.6738-0.168994-8.54208-13.1086-2.53045
1731-(4-hydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-one-60.7093-44.7093-2.89092-22.0047-0.216549-9.27589-16.2054-2.75952
174hesperitin-60.607-50.607-2.75486-21.6296-0.200505-9.03074-18.0608-2.52529
175(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-60.59-34.59-2.33038-20.4523-0.169048-8.52977-11.676-2.24407
176benzyl_glucoside-60.5797-44.5797-3.1884-22.7026-0.224142-9.36969-16.7065-3.02898
1778-hydroxy-1-methoxy-(Z)-9-heptadecene-4_6-diyn-3-one-60.5741-34.5741-2.88448-21.9557-0.208597-9.14733-12.5317-2.88448
178norbergenin-60.5343-46.5343-2.75156-21.6036-0.192636-8.90389-16.6073-2.52226
1791-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one-60.4896-40.4896-2.5204-20.9706-0.185337-8.78567-14.037-2.41958
180Benzyl_tiglate-60.4838-52.4838-4.32027-25.0955-0.317948-10.5167-21.7762-4.32027
181n-butyl-beta-D-fructopyranosid-60.4719-42.4719-3.77949-23.9983-0.255955-9.78191-16.855-3.35955
182benzyl_isovalerate-60.4116-50.4116-4.31511-25.0656-0.314238-10.4673-20.9164-4.31511
1833-phenylpropanoic_acid-60.3766-54.3766-5.48878-27.148-0.404772-11.3846-24.4501-5.48878
184(4E)-1_5-bis(4-hydroxyphenyl)-2-(hydroxymethyl)-4-penten-1-ol-60.3754-40.3754-2.74434-21.547-0.201024-9.01549-14.4093-2.51564
185(E_E)-_alpha-farnesene-60.3567-48.3567-4.02378-24.4734-0.295371-10.2472-19.6077-4.02378
1863_3-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl-60.3437-42.3437-2.32091-20.3692-0.172216-8.55945-14.2933-2.15513
187(E)-1_7-Bis(4-hydroxyphenyl)-6-hepten-3-one-60.3307-42.3307-2.74231-21.531-0.203579-9.04906-15.1071-2.51378
1882-carbomethoxy-2_3-epoxy-3-prenyl-1_4-naphthoquinone-60.2986-52.2986-2.74084-21.5195-0.200796-9.00443-18.6645-2.74084
1893-acetyl-2-methyl-1_5-dihydroxy-2_3-epoxynaphthoquinol-60.2823-54.2823-3.34902-23.002-0.242852-9.59196-20.7126-3.17275
190radicamine__B-60.2822-48.2822-3.76764-23.923-0.267635-9.90772-19.1608-3.34901
191(Z)-lanceol-60.2449-48.2449-3.7653-23.9082-0.273415-9.97442-19.146-3.54381
1921_3-cyclopent-2-enyltridec-4-enoic_acid-60.2405-36.2405-3.01203-22.1928-0.217152-9.23664-13.3511-3.01203
193cuneataside_B-60.2338-46.2338-2.7379-21.4964-0.191654-8.8593-16.5001-2.50974
19413-hydroxy-(9E_11E)-octadecadienoic_acid-60.2309-30.2309-2.86814-21.8313-0.203877-9.04347-10.9575-2.86814
195(6R)-dehydroxysipanolinolide-60.1877-48.1877-3.34376-22.9659-0.242389-9.57583-18.387-3.34376
196(1R_7R)-1_12-dihyroxybisabola-3_10-diene-60.1535-46.1535-3.53844-23.3944-0.252366-9.70177-17.9496-3.34186
1979_12_15-octadecatrienal-60.1456-34.1456-3.16556-22.5399-0.229196-9.39445-12.7963-3.16556
198stilbostemin_K-60.1081-46.1081-3.00541-22.144-0.21913-9.25101-16.9864-2.86229
199benzyl_beta_-D-apiofuranosyl-(1-6)-beta_-D-glucopyranoside-59.9781-33.9781-2.14207-19.7518-0.149055-8.12414-11.1896-2.06821
2001_5-epoxy-3-hydroxy-1-(3-methoxy-4_5-dihydroxyphenyl)-7-(4-hydroxyphenyl)-heptane-59.9768-41.9768-2.3068-20.2453-0.166421-8.428-14.1694-2.06816

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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