Protein sequence
Chain A:
VRDXQLHISRAALFCNTLVCLPTGLGKTFIAAVVMXNFXRWFPSGKVVFMAPTKPLVTQQIEACXQVMGIPQSHMAEMTGSTQASTRKEIWCSKRVLFLTPQVMVNDLSRGACPAAEIKCLVIDEAHKALGNXAXCQVVRELVKXTNHFRILALSATPGSDIKAVQQVITNLLIGQIELRSEDSPDILTXSHERKVEKLIVPLGEELAAIQKTXIQILESFARSLIQRNVLMRRDIPNLTKXQIILARDQFRKNPSPNIVGIQQGIIEGEFAICISLXHGXELLQQMGMRSLXFFLCGIMDGTKGMTRSKNELGRNEDFMKLXNHLECMFARTRSTSANGISAIQQGDKNKKFVXSHPKLKKLEEVVIEHFKSWNAENTTEKKRDETRVMIFSSFRDSVQEIAEMLSQHQPIIRVMTFVGHASGKSTKGFTQKEQLEVVKQFRDGGXNTLVSTCVGEEGLDIGEVDLIICFDSQKSPIRLVQRMGRTGRKR

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
1bis(7-hydroxy-heptyl)_icosanedioate-88.3889-14.3889-2.20972-25.8451-0.154832-10.655-4.20733-2.20972
22_5-dihydroxy-3-[(10Z)-pentadec-10-en-1-yl][1_4]benzoquinone-85.3164-39.3164-2.58534-26.5987-0.185199-11.0467-12.2575-2.5093
3compound3_Arisaema_amurense-84.4576-8.45757-1.68915-22.9253-0.118286-9.44939-2.29574-1.72362
46_13-nonacosanediol-84.2578-28.2578-2.71799-26.8219-0.191161-11.0715-8.99535-2.71799
5octacosanol-83.9559-29.9559-2.89503-27.3266-0.2044-11.2943-9.75026-2.99842
611(S)_16(R)-dihydroxy-octadeca-9Z_17-dien-12_14-diyn-1-yl_acetate-83.6184-51.6184-3.4841-28.9889-0.251542-12.0709-17.8951-3.34474
72_5-Dihydroxy-3-[(10Z)-pentadec-10-en-1-yl]cyclohexa-2_5-diene-1_4-dione-83.1284-53.1284-3.32514-28.4295-0.238556-11.8131-18.1697-3.07883
8Z-ligustilide-SG1a-82.89-50.89-2.43794-25.5864-0.167271-10.4747-15.7087-2.24027
9kukoamine_B-82.6157-36.6157-2.1741-24.5736-0.155686-10.2045-10.8911-2.06539
10D-mannitol_monohexadecanoate-81.7752-29.7752-2.81983-26.6168-0.194438-10.9146-9.69145-2.63791
11kuwanon_E-81.3675-61.3675-2.62476-25.9018-0.19169-10.8268-19.5352-2.46568
123_8-epoxyligustilide-SG5-81.2874-51.2874-2.3225-24.8504-0.159522-10.1771-15.6791-2.13914
13Moralbanone-80.2331-54.2331-2.2287-24.2989-0.163536-10.1728-16.4247-2.16846
14squalene-79.8643-49.8643-2.66214-25.7027-0.194459-10.7443-16.0478-2.66214
152-octylcyclopropene-1-octanoate-79.8624-47.8624-3.63011-28.5015-0.258883-11.8194-17.0813-3.63011
169Z_17-octadecadiene-12_14-diyne-1_11_16-triol_1-acetate-79.7965-47.7965-3.32485-27.6639-0.240044-11.5191-16.5701-3.19186
17Ethyl_linoleate-79.7513-47.7513-3.62506-28.4619-0.258523-11.803-17.0416-3.62506
18(3R)-3-hydroxy-12-[(1R_4R_5S)-4-hydroxy-5-hydroxymethyl-piperidin-1-yl]-dodecanoic_acid-3-O-beta-D-glucopyranoside-79.4302-35.4302-2.26943-24.2827-0.15679-9.96392-10.8314-2.14676
19trifolirhizin-6-malonate-79.4257-57.4257-2.03656-23.4211-0.145087-9.70921-16.9337-1.98564
201-(4-hydroxy-3-methoxyphenyl)-2-nonadecen-1-one-79.2787-35.2787-2.47746-24.9712-0.178285-10.3867-11.1121-2.47746
21rosarin-79.2617-51.2617-2.64206-25.5088-0.185008-10.5141-16.4976-2.64206
221_3-O-dicaffeoyl_quinic_acid-79.1575-45.1575-2.02968-23.342-0.145648-9.6998-13.316-1.8847
23delta-tocopherol-79.0652-53.0652-2.72639-25.7347-0.196368-10.7073-17.2721-2.72639
242-undecyl-4(1H)-quinolone-78.7175-58.7175-3.57807-28.0929-0.262881-11.7661-20.9553-3.57807
25methyl_tricosanoate-78.7113-34.7113-3.02736-26.5693-0.213528-10.9777-11.7169-3.02736
26tonkinensine_A-78.6115-72.6115-2.18365-23.8078-0.161583-9.99515-21.9906-2.3121
27aurantiamide-78.48-58.48-2.616-25.2572-0.194992-10.6295-18.8206-2.37818
28beta-methoxylferruginoside_B-78.3973-42.3973-2.23992-23.9669-0.154184-9.82231-12.9613-2.06309
29trifolirhizin-78.3086-62.3086-2.37299-24.414-0.169354-10.1268-19.4257-2.30319
301-o-octacosanoylgerol-78.2502-14.2502-2.23572-23.9219-0.157185-9.87325-4.35644-2.17362
31octadeca-1_9-dien-4_6-diyn-3_8_18-triol-78.2461-48.2461-3.726-28.3611-0.269454-11.816-17.4873-3.726
32montanic_acid-78.2071-30.2071-2.79311-25.7549-0.197659-10.6529-9.94772-2.79311
332-hydroxy-6-(12-phenyldodecyl)benzoic_acid-78.1952-48.1952-2.79269-25.751-0.20496-10.7814-15.8715-2.79269
34Piperitol-4-O-glucoside-78.1088-56.1088-2.05549-23.233-0.146134-9.62463-16.6892-2.00279
359_12-Octadecadienoic_acid__methyl_ester-77.899-47.899-3.70947-28.2353-0.264547-11.7091-17.3615-3.70947
36beta-tocopherol-77.8633-51.8633-2.59544-25.0587-0.186873-10.4249-16.6912-2.51172
371-methyl-2-((6Z_9Z)-pentadeca-6_9-dienyl)quinolin-4(1H)-one-77.7569-53.7569-2.87988-25.919-0.212718-10.875-17.919-2.87988
38shancigusin_C-77.7393-59.7393-3.10957-26.5865-0.231113-11.1781-20.4306-2.87924
391-methyl-2-((4Z_7Z)-trideca-4_7-dienyl)quinolin-4(1H)-one-77.6614-57.6614-3.10646-26.5598-0.230116-11.1546-19.7199-3.10646
40behenic_acid-77.6533-37.6533-3.23555-26.9209-0.228685-11.1306-13.0537-3.23555
41methyl_heptadecanoate-77.5227-45.5227-3.87614-28.5596-0.272518-11.7874-16.7707-3.87614
421-methyl-2-pentadecylquinolin-4(1H)-one-77.4206-49.4206-2.86743-25.8069-0.209487-10.7884-16.4735-2.86743
43(3R)-3-hydroxy-12-{(1S_4S)-4-[(1S)-1-hydroxyethyl]-pyrrolidin-1-yl}-dodecanoic_acid-3-O-beta-D-glucopyranoside-77.3891-35.3891-2.27615-23.8884-0.157743-9.81228-10.9239-2.0916
44bis(7-hydroxyheptyl)_hexanedioate-77.296-31.296-2.97292-26.0915-0.206396-10.7235-10.5641-2.86281
45tetracosanoic-2__3-dihydroxypropylester-77.2537-21.2537-2.49205-24.5923-0.174505-10.1364-6.76572-2.49205
4624-methylenecycloartanyl_linolate-77.172-35.172-1.57494-21.0892-0.114313-8.79707-9.61165-1.60775
47docosanoic_acid_ethyl_ester-77.1355-33.1355-2.96675-26.0373-0.209253-10.7579-11.185-2.96675
48Rehmannioside_A-77.128-45.128-2.14245-23.3585-0.14706-9.564-13.6672-1.9282
49cerotic_acid-77.0808-33.0808-2.96465-26.0189-0.209678-10.7601-11.1665-2.96465
5013-hydroxy-(9E_11E)-octadecadienoic_acid-77.0745-47.0745-3.67021-27.9364-0.260891-11.5725-17.0626-3.50338
51delta-tocotrienol-77.0535-57.0535-2.65702-25.0799-0.19429-10.4877-18.5702-2.56845
52Ethyl_palmitate-76.8962-44.8962-3.84481-28.3288-0.270316-11.6921-16.5399-3.84481
53cuneataside_C-76.8479-44.8479-2.47896-24.4631-0.171377-10.0401-14.2765-2.19565
547_8_10-nonacosanetriol-76.8264-18.8264-2.40083-24.1988-0.168195-9.97573-5.92995-2.32807
55lobeline-76.6519-62.6519-3.06608-26.2146-0.227153-11.01-21.4266-2.94815
561-O-3-O-beta-D-galactopyranosyl_glycerol-76.6303-28.6303-2.12862-23.2078-0.149487-9.57491-8.67079-2.12862
57methyl_behenate-76.6168-34.6168-3.06467-26.2026-0.216067-10.8246-11.8388-3.06467
585-trihydroxybibenzyl-76.5392-64.5392-4.5023-29.7669-0.332415-12.4877-25.1-4.25218
59(2S)-1-O-palmitoyl-3-O-beta-D-galactopyranosyl-snglycerol-76.4668-24.4668-2.24902-23.6037-0.15522-9.68199-7.55238-2.12408
60L-(-)-alpha-monopalmitin-76.4189-36.4189-3.32256-26.8715-0.231226-11.053-12.8061-3.18412
619S__12S__13S-trihydroxy-10E-octadecenoic_acid-76.3769-40.3769-3.32073-26.8567-0.231836-11.0586-14.1979-3.18237
62kukoamine_A-76.3331-30.3331-2.00877-22.7048-0.143847-9.42849-9.02242-2.31313
63Pentacosane-76.2434-32.2434-3.04974-26.0749-0.216192-10.7915-11.0271-3.04974
64nonacosane-76.2405-24.2405-2.62898-24.8153-0.186512-10.2729-7.88998-2.62898
653_3-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl-76.1922-58.1922-2.93047-25.7189-0.217446-10.8075-19.643-2.82193
66(2S)-3-O-(9Z_12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside-76.1878-24.1878-2.11633-23.0737-0.147464-9.49479-7.32534-2.11633
6710-hydroxy-(8E)-octadecenoic_acid-76.0806-44.0806-3.62288-27.5762-0.255781-11.3974-15.9774-3.45821
68gamma-tocotrienol-75.8774-55.8774-2.52925-24.4196-0.184789-10.2086-17.983-2.61646
69n-octacosanoic_acid-75.8256-23.8256-2.52752-24.4029-0.178952-10.0954-7.66779-2.52752
70lobetyolin-75.8044-43.8044-2.7073-24.9637-0.191221-10.3191-14.4255-2.7073
71(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-75.7985-53.7985-3.29559-26.6533-0.241116-11.1476-18.9174-2.91533
72bis(7-hydroxyheptyl)_decanedioate-75.7095-21.7095-2.52365-24.3656-0.17582-10.0259-6.98676-2.44224
7313-O-acetylphorbol-20-linoleate-75.6848-31.6848-1.57677-20.8255-0.113152-8.65418-8.71842-1.64532
743_5-dihydroxy_bibenzyl-75.6837-65.6837-4.73023-30.0351-0.353246-12.6482-26.0666-4.45198
75N1_N10-ditigloylspermidine-75.6451-53.6451-3.43842-26.9965-0.244452-11.1837-19.145-3.15188
764-O-beta-D-glucosyl-5-O-methylvisamminol-75.6049-45.6049-2.29106-23.571-0.160704-9.72096-14.2181-2.22367
773-O-[beta-D-glucopyranosyl]-urs-12__19_(29)-dien-oic_acid-28-O-[beta-D-glucopyranosyl]_ester-75.5663-45.5663-1.37393-19.8704-0.0970108-8.21282-11.9818-1.54217
781-(2_4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl-4-O-beta-D-glucopyranoside)-1-propanone-75.5404-47.5404-2.1583-23.0935-0.15338-9.56553-14.5336-2.36064
791-(2_4-dihydroxyphenyl)-2-hydroxy-3-(4-hydroxyphenyl)1-propanone-75.5317-59.5317-3.77658-27.8261-0.2754-11.6254-21.9317-3.43326
808_15-nonacosanediol-75.456-19.456-2.43407-24.02-0.171191-9.91494-6.19347-2.358
813_4_5-trihydroxyl_3-methoxyl_4-caffeoyl_lignan-75.428-47.428-1.98495-22.4356-0.144911-9.37681-14.1072-1.98495
822-[(6Z.9Z_12Z)-heptadeca-6_9_12-trienyI]-6-hydroxybenzoic_acid-75.3902-45.3902-2.79223-25.1301-0.204031-10.5061-15.1301-2.79223
83dia-aurantiamide_acetate-75.325-53.325-2.28258-23.4838-0.169455-9.86985-16.6249-2.15214
843-O-(2E_4Z)-decadienoylingenol-75.3074-51.3074-2.09187-22.8071-0.151027-9.49678-15.5386-2.15164
851-(2_4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)_1-propanone-75.2951-59.2951-3.76475-27.7389-0.274537-11.589-21.8445-3.4225
86glyceryl_monopalmitate-75.2404-35.2404-3.27132-26.4571-0.22766-10.8825-12.3917-3.27132
87methyl_stearate-75.2086-41.2086-3.58136-27.2601-0.25196-11.2535-14.9365-3.58136
88triacontanol-75.179-17.179-2.42513-23.9318-0.17133-9.89333-5.46861-2.34934
89kosamol_Q-74.9951-50.9951-2.27258-23.3809-0.16499-9.75382-15.8985-2.27258
90icariside_D1-74.9935-46.9935-2.58598-24.4094-0.180094-10.0427-15.2958-2.34355
911_4-O-dicaffeoyl_quinic_acid-74.9763-40.9763-1.92247-22.109-0.137954-9.18744-12.0831-1.87441
92melissic_acid-74.9752-18.9752-2.34297-23.6157-0.165958-9.77112-5.97681-2.34297
93oleic_acid_ester_of_coniferyl_alcohol-74.856-32.856-2.33925-23.5782-0.168355-9.80754-10.349-2.26836
942-eicosenoic_acid-74.8432-40.8432-3.40196-26.7103-0.241823-11.0646-14.5762-3.40196
95cibotiglycerol-74.7623-22.7623-1.91698-22.0459-0.128966-8.9663-6.71214-1.86906
96heneicosanoic_acid-74.7112-36.7112-3.24831-26.271-0.229501-10.8605-12.9089-3.24831
97indole_glycoside-74.6611-46.6611-2.26246-23.2768-0.158364-9.59287-14.5473-2.07392
98pipernonaline-74.6382-60.6382-2.98553-25.5259-0.218601-10.6789-20.738-2.98553
992-octadecenoic-74.621-44.621-3.73105-27.4906-0.265136-11.3867-16.4385-3.73105
100ardisianone_A-74.5974-46.5974-2.9839-25.5119-0.215293-10.6209-15.9361-2.9839
1015-ethoxy-2-hydroxy-3-[(10Z)-pentadec-10-en-1-yl][1_4]benzoquinone-74.5291-42.5291-2.76034-24.843-0.197943-10.3212-14.1764-2.66175
102hexacosane-74.5211-28.5211-2.8662-25.1548-0.203225-10.4115-9.62739-2.8662
103emodin-8-beta-Dglucoside-74.5015-46.5015-2.32817-23.4665-0.166161-9.73388-14.6471-2.25762
104rosavin-74.4841-48.4841-2.4828-23.9712-0.173856-9.88035-15.6036-2.32763
10511_12-methylene_octadecanoate-74.4702-42.4702-3.38501-26.5771-0.239837-10.9975-15.1569-3.38501
1067-O-galloy1-D-sedoheptulose-74.4149-40.4149-2.9766-25.4495-0.205405-10.4386-13.8217-2.4805
1072-hexadecenoic_acid-74.4001-48.4001-4.13334-28.3889-0.293617-11.7573-18.4681-4.13334
108dehydro-beta-tocopherol-74.3671-48.3671-2.4789-23.9335-0.17935-9.97289-15.566-2.39894
109[Z_Z]9_12-Octadecadienoic_acid__methyl_ester-74.347-44.347-3.54033-26.9478-0.252484-11.1752-16.074-3.54033
110benzyl_salicylate-74.3164-64.3164-4.37155-28.9025-0.325612-12.1606-25.0134-4.12869
111trans-caffeic_acid_stearyl_ester-74.3144-30.3144-2.39724-23.6566-0.171777-9.82585-9.65002-2.39724
1123_4-dihydroxyphenethyl_alcohol-6-O-caffeoyl-beta-D-glucoside-74.3108-42.3108-2.18561-22.9382-0.15532-9.50116-13.0604-2.06419
113tricosanoic_acid-74.3094-32.3094-2.97237-25.4134-0.210157-10.5086-11.0496-2.97237
114lonijaposides_A-74.3067-40.3067-1.81236-21.5493-0.128439-8.91766-11.6891-1.81236
115factor_L4-74.2659-32.2659-1.72711-21.1982-0.123188-8.79122-9.20988-1.90425
116methyl_linolenate-74.2633-46.2633-3.53635-26.9175-0.253939-11.1882-16.7686-3.53635
117(z)-13-octadecenal-74.2604-44.2604-3.90844-27.8295-0.278701-11.5403-16.5869-3.90844
118(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene-74.2004-50.2004-2.85386-25.0466-0.208193-10.4655-16.9453-2.65001
1194-(2-eicosyloxycarbonyl-vinyl)-benzoic_acid-74.0799-28.0799-2.17882-22.8669-0.157057-9.51669-8.66768-2.38967
1209_12-Octadecadienoic_acid-74.0346-46.0346-3.70173-27.2746-0.264951-11.3243-16.9593-3.70173
121stilbostemin_R-74.0081-62.0081-3.89516-27.735-0.286516-11.6208-23.2379-3.7004
122octacosane-73.994-23.994-2.64264-24.3675-0.187448-10.0869-7.90164-2.64264
123Z-6_7-epoxyligustilide-SG2-73.9602-41.9602-2.11315-22.6104-0.144583-9.24779-12.8277-2.1753
124Z-6_7-epoxyligustilide-SG3-73.8074-43.8074-2.10878-22.5637-0.144284-9.22868-13.3924-1.99479
125osthenol-7-O-beta_-D-gentiobioside-73.8002-43.8002-1.89231-21.7622-0.133086-8.98288-12.9158-1.94211
1264-(4-hydroxybenzyl)-3-(3-hydroxy-phenethyl)furan-2(5H)-one-73.7911-59.7911-3.20831-25.9474-0.23778-10.8992-21.0246-2.95164
1273_5-dihydroxy-2-methoxy_bibenzyl-73.77-61.77-4.09833-28.1485-0.301992-11.801-23.5696-3.88263
1282-(2-phenylethyl)chromone-73.7267-67.7267-3.88035-27.6295-0.294575-11.699-25.381-3.88035
129methyl_2-eicosenoate-73.7136-37.7136-3.20494-25.9202-0.22714-10.7266-13.2614-3.20494
130Docosane-73.6313-35.6313-3.34688-26.2778-0.237071-10.8726-12.7162-3.34688
131ethyl_nonadecanoate-73.6255-35.6255-3.20111-25.8892-0.225468-10.6917-12.5271-3.20111
132kuwanon_S-73.6015-55.6015-2.45338-23.6872-0.180187-9.91971-17.8942-2.37424
133methyl_dihydrosterculate-73.463-41.463-3.33923-26.2177-0.236593-10.8488-14.7975-3.33923
1346-hydroxy-1_7-diphenyl-4-en-3-heptanone-73.4398-57.4398-3.49713-26.619-0.261958-11.221-20.8196-3.49713
135punicic_acid-73.4311-47.4311-3.67156-27.0523-0.264701-11.2591-17.4738-3.67156
136Heneicosane-73.4272-37.4272-3.49653-26.6144-0.247595-11.0108-13.5659-3.49653
137alpinoid_A-73.4076-27.4076-1.46815-19.9259-0.107507-8.33628-7.43956-1.52932
138nonadecanoic_acid-73.3929-39.3929-3.4949-26.602-0.24671-10.9942-14.2783-3.4949
1393-hydroxy-glabrol-73.3806-57.3806-2.44602-23.6161-0.179646-9.88993-18.4668-2.44602
140methyl_heneicosanoate-73.347-33.347-3.05612-25.428-0.215364-10.503-11.5608-3.05612
141(4E)-1_5-bis(4-hydroxyphenyl)-2-(methoxymethyl)-4-penten-1-ol-73.3331-53.3331-3.1884-25.7864-0.233273-10.785-18.7537-3.1884
142(3R)-3-hydroxy-12-[(1R_4S_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-73.261-45.261-3.18526-25.761-0.223043-10.618-15.9153-3.05254
143methyl_arachidate-73.2517-35.2517-3.18486-25.7578-0.224323-10.6374-12.3957-3.18486
144(3S)-3-O-beta-D-glucopyranosyloxy-3_4-dihydro-2_2_8-trimethyl-2H_6H-benzo[1_2-b5_4-b]dipyran-6-one-73.2492-47.2492-2.36288-23.3175-0.166312-9.62741-15.0409-2.28904
1459-hydroxy-(10E)-octadecenoic_acid-73.2395-41.2395-3.48759-26.5464-0.24623-10.9718-14.9477-3.32907
146dehydro-gamma-tocopherol-73.1838-47.1838-2.43946-23.5527-0.176496-9.81421-15.1852-2.43946
147(Z)-1-methyl-2-(tridec-8-enyl)quinolin-4(1H)-one-73.1376-51.1376-2.9255-25.0127-0.215425-10.484-17.4888-2.9255
148sophoranochromene-73.0895-61.0895-2.14969-22.5612-0.159385-9.47805-18.857-2.14969
149sedumoside_E3-73.0598-41.0598-2.08742-22.3352-0.143651-9.15282-12.5524-1.82649
150tristin-73.0279-59.0279-3.84357-27.3676-0.280577-11.4378-22.1211-3.65139
151n-hexadec-9_11-dienyl_cinnamate-72.9952-40.9952-2.70352-24.3317-0.198067-10.1812-13.6651-2.70352
152prunasin-72.9772-54.9772-3.4751-26.4513-0.247141-10.9591-19.927-3.4751
1536-hydroxy-2-(2-hydroxy-2-phenylethyl)chromone-72.9702-62.9702-3.47477-26.4488-0.258501-11.1238-22.8242-3.31683
15411-hydroxy-(9Z)-octadecenoic_acid-72.938-40.938-3.47324-26.4371-0.245216-10.9266-14.8384-3.31536
155tonkinochromane_G-72.9265-50.9265-2.08362-22.2944-0.153018-9.33622-15.5688-2.08362
156gamma-tocopherol-72.8619-46.8619-2.42873-23.4491-0.17487-9.75525-15.0815-2.51248
157(3R)-3-hydroxy-12-1(1R_4R_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-3-O-beta-D-glucopyranoside-72.7687-32.7687-2.14026-22.4622-0.148325-9.22645-10.115-2.02135
158alpha-D-glucopyranose-1-hexadecanoate-72.7447-30.7447-2.50844-23.6775-0.173799-9.72486-10.007-2.50844
159methyl_lignoserate-72.7351-26.7351-2.69389-24.245-0.190083-10.0187-8.91168-2.69389
160prim-O-beta-D-glucosylcimifugin-72.7109-38.7109-2.13856-22.4443-0.149469-9.24522-11.9492-2.01975
161beta_-cyclogeraniol_diglycoside-72.7026-44.7026-2.20311-22.6662-0.151931-9.29498-13.9367-2.27195
162belamcandol_A-72.6482-38.6482-2.69067-24.2161-0.19192-10.0428-12.8827-2.79416
163stilbostemin_Q-72.6415-58.6415-3.63207-26.7613-0.264821-11.18-21.6037-3.45912
1643-[(6-O-protocatechuoyl-beta-D-glucopyranosyloxy)methyl]-2(5H)-furanone-72.5493-48.5493-2.5017-23.6139-0.175089-9.73139-15.8022-2.5017
165(-)-baptifoline-72.5417-70.5417-3.81798-27.1855-0.278653-11.3609-26.4359-3.81798
166(-)-anagyrine-72.54-72.54-4.03-27.6792-0.296894-11.6034-27.6792-4.03
167benzyl_beta_-D-apiofuranosyl-(1-6)-beta_-D-glucopyranoside-72.531-46.531-2.59039-23.8857-0.180251-9.82446-15.3234-2.59039
168belamcandol_B-72.4593-40.4593-2.89837-24.7807-0.207913-10.2965-13.8369-2.7869
169sedumoside_E2-72.4413-42.4413-2.01226-21.9391-0.138612-8.99341-12.8535-2.06975
170osmanthuside_H-72.4375-42.4375-2.41458-23.3126-0.167519-9.57923-13.6577-2.26367
171trans-sulfuric_acid_allyl_ester_3-allylsulfanyl-allyl_ester-72.436-54.436-4.82906-29.3713-0.289371-11.4936-22.0727-4.82906
172(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-72.4334-50.4334-3.14928-25.47-0.230411-10.6527-17.7341-2.68272
1739_17-octadecadienal-72.4263-42.4263-3.81191-27.1422-0.27389-11.2838-15.8995-3.81191
1741_5-Dihydroxy-1_7-bis(4-hydroxyphenyl)-4_6-heptadien-3-one-72.405-52.405-3.01687-25.1014-0.221874-10.5167-18.1678-3.01687
1756-O-trans-feruloylnodakenin-72.3331-46.3331-1.72222-20.8091-0.12374-8.65091-13.3293-1.68217
1765_6_7_8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenethyl)-5_6_7_8-tetrahydro-4H-chromen-4-one-72.328-54.328-2.78185-24.4146-0.198518-10.1268-18.3386-2.67882
177chaihuxinoside_b-72.3035-44.3035-2.12657-22.3186-0.148946-9.19988-13.6756-2.06581
1781-methyl-2-tridecylquinolin-4(1H)-one-72.3021-48.3021-2.89209-24.727-0.211707-10.3438-16.5191-2.89209
179salvianolic_acid_C-72.1906-46.1906-2.0053-21.8632-0.146904-9.14813-13.989-2.0053
180[6]-isoshogaol-72.1564-52.1564-3.60782-26.5827-0.261094-11.0777-19.2146-3.43602
1813_5-di-o-caffeoylquinic_acid-72.1541-42.1541-1.8501-21.2768-0.132762-8.84161-12.4304-1.80385
1823-O-[beta-D-xylopyranosyl-(1-6)-beta-D-glucopyranosyl]-(3R)-1-octen-3-ol-72.1521-40.1521-2.488-23.4846-0.17079-9.61582-13.069-2.40507
183piperrolein_B-72.142-56.142-2.88568-24.6722-0.21005-10.3015-19.2003-2.88568
1845-(alpha-D-glucopyranosyl_-(1-6)-alpha-D-glucopyranosyloxym-72.0852-42.0852-2.32533-22.947-0.160051-9.4041-13.397-2.57447
185(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one-72.0751-56.0751-3.43215-26.1244-0.25709-11.0125-20.325-3.27614
186dotriacontane-72.071-14.071-2.25222-22.7009-0.159857-9.39905-4.43209-2.40237
187alpha-tocopherol-72.0699-46.0699-2.32484-22.9421-0.167336-9.54331-14.6655-2.40233
188hexadecyl-oxirane-72.0088-42.0088-3.78994-26.9857-0.268221-11.1623-15.7431-3.78994
1899-octadecenoic_acid-71.965-41.965-3.59825-26.5121-0.255699-10.9814-15.46-3.59825
19010-gingerdiol_(3R_5S)-71.9464-37.9464-2.87786-24.6053-0.204104-10.1849-12.9775-2.66468
191phytoene-71.9297-31.9297-1.79824-21.0324-0.132002-8.80642-9.33629-1.79824
192sec-O-beta-D-glucosylhamaudol-71.923-43.923-2.24759-22.6543-0.157576-9.34132-13.8349-2.05494
193panaxytriol-71.9078-43.9078-3.59539-26.4911-0.25831-11.0128-16.1758-3.42418
194beta-tocotrienol-71.8964-51.8964-2.39655-23.1384-0.175094-9.67302-16.7018-2.39655
195p-synephrine-71.8947-61.8947-5.99123-31.4029-0.429982-13.0501-27.035-4.79298
196cordyceamides_A-71.8708-47.8708-2.11385-22.185-0.156066-9.30689-14.7767-1.99641
19713-octadecenoic_acid-71.8288-41.8288-3.59144-26.4619-0.255215-10.9606-15.4099-3.59144
198polygalatenosides_A-71.8263-47.8263-2.47677-23.3785-0.173327-9.63409-15.5668-2.31698
199alpha-tocotrienol-71.8257-51.8257-2.31696-22.8644-0.169144-9.55591-16.4977-2.31696
2007_12_13-trihydroxybisabola-3_10-diene-71.7808-53.7808-3.98782-27.3895-0.282204-11.329-20.5212-3.41813

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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