Protein sequence
Chain 1:
HVLSIAEEMPDVVERNDLRDFGPALLIRETCFNASGVPVVXSVDXHRGSHFSFSLARK

Chain 2:
XAVTAGQLRLA

Chain 3:
GSGERVIRLER

Chain 4:
XLRLHKDEPIL

Chain 5:
AXCLDXIPRSI

Chain 6:
TIPSRLXDIEW

Chain 7:
VGGSLLDLLDQ

Chain 8:
NXRHRPRMSAA

Chain 9:
KTVTAVMLPED

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
1(2S)-1-O-palmitoyl-2-O-oleoyl-3-O-bata-D-galactopyranosylglycerol-123.718-37.7179-2.29107-32.7316-0.160444-13.4916-9.9789-2.29107
2tocopherol_Trimer_IVb-123.547-51.5467-1.32846-27.2691-0.0960683-11.3609-11.3773-1.50667
3ferocerebrosides_A-122.248-38.2484-2.26386-32.3429-0.158741-13.337-10.1193-2.18301
41-O-(-D-glucopyranosyloxy)-(2S_3S_4R_8Z)-2-[(2R)-2-hydro-xytricosanoylamino]-8-nonadecene-3_4-diol-118.645-24.6448-2.0456-30.6506-0.14291-12.6237-6.36673-1.97741
5ferotocotrimers_C-116.733-44.7332-1.26884-25.8582-0.091771-10.7737-9.90909-1.47764
61-O-beta-Dglucopyranosyl-(2S_3R)-3-hydroxymethyl-N-(2-hydroxynonacosanoyl)-trideca-9E-sphingenine-115.925-17.925-1.93208-29.6115-0.13507-12.1984-4.57871-1.81133
7(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-[alpha-D-galactopyranosyl-(1-6)-bata-D-galactopyranosyl]glycerol-114.395-22.3951-1.78742-28.5988-0.124998-11.7825-5.59878-1.84508
8hypoglaucin_G-114.34-52.3397-1.50447-26.9935-0.104029-11.0794-12.3564-1.5663
96-O-stearoyl-bata-sitosterol-3-O-glucoside-112.694-30.6941-2.04898-29.6333-0.144651-12.2473-8.07113-2.01239
10methyl_protoneogracillin-112.374-50.374-1.44069-26.3007-0.100218-10.8167-11.7898-1.44069
11phytoene-111.199-71.1993-2.77998-32.5149-0.204068-13.6142-20.8188-2.77998
121-O-beta-D-glucopyranosyl-_(2S_3R_4E_8Z)-2-[(2R-hydroxyoctadecanoyl)amido]-4_8-octadecadiene-_1_3-diol-111.137-27.1372-2.0581-29.4032-0.144313-12.1248-7.1796-2.02068
13(2R)-2-hydroxy-N-[(2S_3S_4R_11E)-1_3_4-trihydroxydocos-11-en-2-yl]heneicosanamide-110.992-24.9923-2.26515-30.3315-0.159444-12.5237-6.8298-2.17632
14isoacteoside-110.455-70.4555-2.51035-31.2874-0.176848-12.9219-19.9571-2.25419
15lycopic_acid_A-110.306-70.3059-2.12127-29.5527-0.153933-12.3266-18.8361-2.16286
16compound5_Arisaema_amurense-109.167-29.1669-2.09936-29.2476-0.147113-12.0581-7.81428-2.09936
17(2S)-1-O-linolenoyl-2-O-linolenoyl-3-O-[alpha-D-galactopyranosyl-(1-6)-bata-D-galactopyranosyl]glycerol-108.748-18.7484-1.6477-26.9096-0.116038-11.1126-4.63926-1.55355
181-O-(beta-D-glucopyranosyloxy)-(2S_3R_4E_8Z)-2-[(2R)-2-hydroxynonadecanoylamino]-4_13-nonadecene-3-diol-107.765-23.7654-1.99566-28.5111-0.139934-11.7569-6.28754-2.07241
193-O-[6-O-(8Z-octadecenoyl)-beta-D-glucopyranosyl]-clerosterol-107.173-49.1733-1.78622-27.376-0.127701-11.362-12.5607-1.8165
20notoginsenosides_P-107.009-51.0092-1.44607-25.4885-0.100643-10.4844-12.1499-1.37191
216-O-trans-p-coumaroylgenipin_gentiobioside-106.756-64.7556-2.17869-29.1737-0.153244-12.0426-17.6962-2.22408
22compound2_Arisaema_amurense-105.663-25.663-2.03198-28.3088-0.142391-11.671-6.87554-2.03198
234-(2-docosyloxycarbonyl-vinyl)-benzoic_acid-105.503-55.5025-2.93063-31.9518-0.21112-13.2949-16.8091-2.93063
24plantainoside_C-105.042-65.0419-2.33427-29.5319-0.164487-12.1979-18.2862-2.28352
25bis(7-hydroxyheptyl)_heptadecane-dioate-105.028-37.0285-2.83861-31.5191-0.19862-12.9881-11.1122-2.69304
26soya-cerebroside_II-104.936-24.9365-2.01801-28.1142-0.141412-11.5908-6.68088-1.94327
27vina-ginsenoside_R6-104.42-56.4198-1.53559-25.5827-0.106645-10.5156-13.8228-1.55851
28digalactosyldiacylglycerol-104.407-22.407-1.93346-27.6226-0.133675-11.3371-5.92815-1.86441
29ferocerebrosides_B-104.369-16.3686-1.86372-27.2798-0.130761-11.2514-4.27841-1.83103
30(25S)-kingianoside_F-104.19-40.1897-1.35311-24.4903-0.0937657-10.0592-9.44679-1.55507
31specnuezhenide-104.135-60.1354-2.16949-28.654-0.151658-11.8038-16.5469-2.16949
32compound1_Arisaema_amurense-103.878-19.8776-1.92366-27.4826-0.134886-11.3328-5.25896-1.99765
33(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-bata-D-galactopyranosylglycerol-103.724-23.7237-1.95705-27.6134-0.13774-11.4009-6.31575-1.95705
34(2S_3R)-3-hydroxymethyl-N-(2-hydroxynonacosanoyl)-trideca-9E-sphingenine-102.276-16.2762-2.08727-27.9496-0.146923-11.5402-4.44788-1.96685
35palmitic_acid_ester_of_coniferyl_alcohol-102.153-62.1534-3.40511-32.876-0.244038-13.6559-20.0028-3.29527
36pentagalloyglucose-102.09-32.0896-1.43788-24.6545-0.10242-10.22-7.74959-1.45842
37asiaticoside-102.051-56.0508-1.50075-25.0023-0.104656-10.2912-13.7324-1.50075
38celogenamide_A-101.749-59.7492-1.28796-23.7131-0.0932445-9.88314-13.9248-1.61507
39caffeoyl_calceolarioside_C-101.485-47.4848-1.87935-26.8495-0.131339-11.0594-12.5629-1.78043
40floralginsenoside_O-100.979-40.9793-1.34639-23.9448-0.093564-9.84444-9.71726-1.36458
41compound3_Arisaema_amurense-100.969-24.9691-2.01938-27.4072-0.141411-11.2968-6.77765-1.94171
42(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-[alpha-D-galactopyranosyl-(1-6)-(3-O-linoleoyl)-bata-D-galactopyranosyl]glycerol-99.878522.1215-1.20336-22.897-0.0848149-9.458135.07133-1.33171
43esculentoside_M-99.8659-51.8659-1.44733-24.3482-0.100968-10.0232-12.6454-1.38703
44suspensaside_A_isomer-99.8605-67.8605-2.21912-28.0752-0.160403-11.695-19.0786-2.12469
45tonkinochromane_G-99.7413-77.7413-2.84975-30.492-0.209282-12.7691-23.7663-2.77059
46malonyl-ginsenoside_Rb1-99.2118-29.2118-1.18109-22.6536-0.0806751-9.26023-6.67009-1.48077
4726-O-beta-D-glucopyranosyl-5alpha-furost-25(27)-ene-3beta_12beta_22_26-tetraol-_3-O-beta-D-glucopyranosyl_(1-2)_[beta-Dglucopyranosyl(1-3)]-beta-D-glucopyranosyl_(1-4)-beta-D-gal-98.9708-22.9708-1.1376-22.3358-0.0785902-9.16489-5.18405-1.31961
48timosaponin_BI-98.5829-48.5829-1.51666-24.5187-0.105427-10.0813-12.0831-1.59005
49luteolin-7-O-beta-D-neohesperidoside-98.5441-68.5441-2.34629-28.3496-0.165757-11.7195-19.7191-2.18987
50lapathoside_A-98.4019-36.4019-1.38594-23.7639-0.0997081-9.88354-8.791-1.42611
51tetragalloyglucose-98.2719-40.2719-1.66562-25.2432-0.118308-10.4542-10.3447-1.55987
52notoginsenosides_O-98.2246-40.2246-1.30966-23.2916-0.0911784-9.58173-9.53831-1.61024
53squalene-98.2178-68.2178-3.27393-31.6094-0.239147-13.2134-21.9545-3.27393
54demethyl_suspensaside_A-98.1474-66.1474-2.2825-28.0149-0.161284-11.582-18.8809-2.33684
55oleoyl_neocryptotanshinone-97.68-57.68-2.32571-28.101-0.168762-11.7209-16.5937-2.442
56(R)-beta-Methoxylcalceolarioside_C-97.5955-55.5955-2.16879-27.4384-0.152355-11.3215-15.6303-2.03324
571_2_3_6-tetra-o-galloyl-bata-d-glucose-97.5935-45.5935-1.74274-25.5089-0.123761-10.5635-11.9172-1.71217
58ethyl_lithospermate_B-97.5407-51.5407-1.80631-25.806-0.130814-10.7566-13.636-1.77347
592_5-dihydroxyl_4-caffeoyl-97.2767-69.2767-2.49427-28.6849-0.181982-11.9862-20.4283-2.43192
60lonijaposides_A2-97.2273-17.2273-2.11364-27.1354-0.148209-11.1897-4.80801-1.98423
61(2S)-1-O-stearoyl-2-O-linoleoyl-3-O-[alpha-D-galactopyranosyl-(1-6)-bata-D-galactopyranosyl]glycerol-96.88421.11575-1.46794-23.9739-0.102496-9.871990.276092-1.53785
62kansuiphorin_A-96.7792-30.7792-1.64032-24.8598-0.116996-10.3097-7.90629-1.61299
63kukoamine_A-96.7438-50.7438-2.54589-28.7759-0.18231-11.9496-15.0934-2.41859
64Paris_polyphylla_Smith._var._yunnanensis-1bmol2-96.7226-38.7226-1.34337-23.2497-0.093803-9.57394-9.30794-1.46549
65kansuiphorin_B-96.6592-26.6592-1.5103-24.1648-0.107487-10.0142-6.66479-1.55902
66triacontanol-96.5464-38.5464-3.1144-30.7338-0.220026-12.7052-12.2705-3.1144
67oleonuezhenide-96.4976-28.4976-1.28663-22.8821-0.089933-9.42578-6.75753-1.34024
68n-hexadec-9_11-dienyl_cinnamate-96.3282-64.3282-3.56771-32.1094-0.261379-13.4357-21.4427-3.56771
6926-O-beta-D-glucopyranosyl-(25R)-furost-4-ene-3_beta_33_xi_26-triol_3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-96.0834-50.0834-1.52513-24.1473-0.1064-9.9406-12.5868-1.62853
7026-O-beta-D-glucopyranosyl-(25R)-5_alpha-furostane-2_alpha_3_beta_22_xi_26-tetraol_3-O-alpha-L-rhamnopyranosyl(1-_2)-beta-D-glucopyranoside-96.0562-48.0562-1.50088-24.0141-0.104289-9.87256-12.0141-1.5247
71chebulinic_acid-96.0493-48.0493-1.37213-23.3057-0.097644-9.65779-11.6588-1.54918
72parishin_B-96.0381-44.0381-1.8831-25.8973-0.131987-10.6776-11.8751-1.74615
73oldenlandoside_III-95.9557-63.9557-2.23153-27.3893-0.157422-11.3171-18.2553-2.13235
74methyl_protogracillin-95.7989-35.7989-1.24414-22.518-0.086673-9.26549-8.41471-1.34928
75(4-hydroxyphenyl)-ethyl-6-O-(E)-caffeoyl-beta-D-glucopyranoside-95.7333-65.7333-2.90101-29.8464-0.207019-12.3797-20.4934-2.5193
764_5-O-dicaffeoyl_quinic_acid-95.7299-61.7299-2.45461-28.2288-0.176141-11.7306-18.2029-2.33488
77lonijaposides_A-95.6043-61.6043-2.33181-27.7257-0.165252-11.4736-17.8655-2.27629
78oleuropein-95.4759-61.4759-2.51252-28.3988-0.176642-11.7209-18.2857-2.51252
79saikosaponin_v-95.4725-29.4725-1.2399-22.4413-0.086227-9.22855-6.92766-1.70487
801-o-octacosanoylgerol-95.4438-31.4438-2.72697-29.1782-0.191722-12.0427-9.61271-2.65122
816-O-trans-sinapoylgenipin_gentiobioside-95.3659-49.3659-1.79936-25.3884-0.12603-10.4653-13.1422-1.76604
82officinaruminane_A-95.2995-67.2995-2.26904-27.4162-0.172739-11.6196-19.361-2.26904
8326-O-beta-D-glucopyranosyl-(25R)-5alpha-furost-20(22)-en-12-one-2alpha_3beta_26-triol-3-O-beta-Dglucopyranosyl(1-4)-beta-D-galactopyranoside-95.2876-45.2876-1.46596-23.6991-0.102127-9.7515-11.2635-1.48887
84dimeric_sulfur-containing_iridoid_glucoside-2-95.2348-45.2348-1.58725-24.3264-0.106666-9.89021-11.5546-1.53604
85sulfoquinovosyldiacylglycerol-95.2145-17.2145-1.67043-24.7407-0.11526-10.1476-4.47305-1.70026
86lablaboside_C-95.1527-35.1527-1.08128-21.3924-0.075375-8.8042-7.90311-1.18941
87codonopilates_B-95.0465-51.0465-1.90093-25.7996-0.137531-10.7504-13.8562-1.90093
88Vaccarosides_C-94.9961-22.9961-1.04391-21.1199-0.0723299-8.67447-5.11259-1.09191
89neobavaisoflavone-94.8816-82.8816-3.79526-32.449-0.278768-13.5895-28.3451-3.51413
90caffeoyl_phillygenin-94.7877-72.7877-2.43045-27.951-0.177983-11.6939-21.4636-2.36969
91cibotiglycerol-94.6389-42.6389-2.42664-27.9071-0.163253-11.3501-12.5734-2.25331
92quinquenoside_IV-94.6173-30.6173-1.21304-22.1448-0.0842342-9.10213-7.16587-1.24496
93laxogenin_3-O-{O-alpha-L-arabinopyranosyl-(1-6)-_beta-D-glucopyranoside}-94.3096-72.3096-1.84921-25.4311-0.130107-10.4988-19.4987-1.92469
94papyrioside_L-IIa-94.2974-56.2974-1.38673-23.1027-0.0973044-9.52893-13.7928-1.7145
9511(S)_16(R)-dihydroxy-octadeca-9Z_17-dien-12_14-diyn-1-yl_acetate-94.2143-62.2143-3.92559-32.6623-0.283416-13.6004-21.5685-3.62363
96verbascose-93.8893-29.8893-1.64718-24.3963-0.111409-9.93996-7.76648-1.73869
97pulsatilloside_B-93.7878-55.7878-1.6454-24.3699-0.115365-10.049-14.496-1.6454
98(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-[alpha-D-galactopyranosyl-(1-6)-(3-O-linolenoyl)-bata-D-galactopyranosyl]glycerol-93.686526.3135-1.12875-21.4775-0.0796932-8.876846.03234-1.64362
99sophoranone-93.6674-75.6674-2.75492-28.9132-0.203365-12.1288-23.3569-2.67621
100floranotoginsenosides_D-93.5722-29.5722-1.23121-22.0907-0.0854342-9.07769-6.98145-1.35612
101cordyceamides_B-93.5035-67.5035-2.67153-28.585-0.196224-11.9712-20.6365-2.46062
1021F-fructofuranosylnystose-93.4038-25.4038-1.66793-24.4138-0.112709-9.94404-6.64003-1.58312
103eugeniin-93.3807-45.3807-1.39374-22.9914-0.099484-9.53724-11.1733-1.43663
104isovitexin-2-O-Bata-D-glc-93.3762-61.3762-2.22324-26.8629-0.157064-11.1049-17.657-2.02992
1056-O-palmitoyl-bata-sitosterol-3-O-glucoside-93.3179-15.3179-1.69669-24.5383-0.120404-10.1591-4.02789-1.69669
106forsythoside_A-93.1817-53.1817-2.11777-26.3945-0.149191-10.901-15.0641-1.90167
107salvianolic_acid_C-93.1485-67.1485-2.58746-28.2103-0.189553-11.8039-20.3361-2.45128
108magnesium_lithospermate_B-93.14-51.14-1.79115-24.9537-0.129978-10.4083-13.7012-1.79115
109phytol-93.0853-63.0853-4.43263-33.7397-0.311806-13.9278-22.8659-4.43263
1103-O-galloyl-procyanidin_B-2-92.8766-56.8766-1.75239-24.7256-0.127122-10.312-15.1417-1.68867
111dimeric_sulfur-containing_iridoid_glucoside-1-92.7755-38.7755-1.52091-23.568-0.102077-9.57779-9.85024-1.44962
11226-O-beta-D-glucopyranosyl-(25S)-5_alpha-furostane-2_alpha_3_beta_22_xi_26-tetraol_3-O-alpha-L-rhamnopyranosyl(1-_2)-beta-D-glucopyranoside-92.7741-44.7741-1.4496-23.1935-0.100726-9.53523-11.1935-1.52089
113Moralbanone-92.7311-66.7311-2.57586-28.0839-0.18901-11.7574-20.2097-2.50625
114phytofluene-92.6874-54.6874-2.31718-27.102-0.170728-11.3618-15.9907-2.31718
1153_5-dicaffeoylquinic_acid_buthyl_ester-92.6841-54.6841-2.26059-26.8788-0.161881-11.1618-15.8586-2.15544
116punicalagin-92.4879-58.4879-1.18574-21.6465-0.0852654-9.00149-13.6889-1.65157
117narirutin-4-O-glucoside-92.4862-52.4862-1.77858-24.7785-0.124533-10.2128-14.0619-1.71271
118scorzoneroside_B-92.4613-38.4613-1.40093-22.8794-0.0978345-9.42187-9.5172-1.42248
119neonuezhenide-92.4098-46.4098-1.88591-25.2534-0.131517-10.3946-12.6827-1.77711
1201_2-di-O-galloyl-4_6-HHDP-bata-D-glucose-92.3931-52.3931-1.62093-24.0075-0.115125-9.9422-13.6139-1.62093
1211_2_4_6-tetra-o-galloyl-bata-d-glucose-92.3308-40.3308-1.64876-24.1333-0.117087-9.99388-10.5416-1.56493
122Sanguisorba_officinalis-3-92.1866-64.1866-1.73937-24.5419-0.122769-10.1424-17.0878-1.67612
123compound4_Arisaema_amurense-92.0444-8.04436-1.70453-24.3519-0.11952-10.0418-2.12827-1.64365
124forsythoside_B-92.0433-42.0433-1.73667-24.5038-0.121639-10.1007-11.1928-1.56006
125descurainoside-92.0321-54.0321-1.39443-22.7732-0.0975886-9.38482-13.3702-1.39443
126indole_glycoside-92.0084-64.0084-2.78813-28.6851-0.19516-11.8218-19.9556-2.55579
127salvianolic_acid_A-91.9745-61.9745-2.55485-27.8548-0.186399-11.6393-18.7692-2.4858
128methyl_3_5-di-O-caffeoyl_quinic_acid-91.881-59.881-2.41792-27.3295-0.173207-11.3503-17.8113-2.29703
129bupleuroside_II-91.8634-45.8634-1.35093-22.5064-0.0942048-9.26373-11.2365-1.39187
130lonijaposides_A1-91.8482-7.84824-1.9135-25.273-0.134268-10.4241-2.15953-1.87445
131casuarictin-91.8195-55.8195-1.37044-22.607-0.0980313-9.38451-13.7434-1.61087
132cuneataside_C-91.8175-59.8175-2.96186-29.2284-0.204761-11.9959-19.0418-2.55049
1331_2-di-O-Galloyl-4_6-O-(S)-hexahydroxydiphenoyl_beta-D-glucopyranoside-91.7781-53.7781-1.6389-23.9889-0.116685-9.94254-14.0565-1.61014
134gracillin-91.7402-55.7402-1.43344-22.935-0.100691-9.46317-13.935-1.58173
135magnesium_tanshinoate_B-91.7287-49.7287-1.76401-24.5756-0.128008-10.2506-13.3231-1.87202
136(25S)-kingianoside_E-91.686-29.686-1.20639-21.6454-0.0837185-8.89493-7.00831-1.17546
137(3R_8S)-falcarindiol-91.593-67.593-4.82068-34.325-0.351791-14.344-25.3309-4.36157
138tris[4-(beta-D-glucopyranosyloxy)_benzyl]_citrate-91.5007-39.5007-1.79413-24.6737-0.125751-10.1731-10.6516-2.28752
139RosA-91.4498-69.4498-3.5173-30.8692-0.254522-12.8636-23.443-3.26606
140monogalactosyldiacylglycerol-91.4323-21.4323-2.12633-26.0982-0.147731-10.7289-6.11758-2.03183
141kurarinol-91.2029-67.2029-2.76372-28.434-0.19978-11.8447-20.9516-2.6058
142(-)-anabellamide-91.0897-67.0897-2.3971-27.0941-0.179813-11.4267-19.9554-2.3971
143macranthoidin_A-91.0373-29.0373-1.05857-20.6246-0.0735736-8.47983-6.57845-1.21383
144kingianoside_E-91.0226-29.0226-1.19767-21.4888-0.0831128-8.83057-6.85171-1.2642
145lucidumoside_C-90.9295-52.9295-2.21779-26.37-0.155553-10.875-15.3498-2.16499
146alpinoid_A-90.8862-44.8862-1.81772-24.6703-0.133104-10.3212-12.184-1.81772
147cordyceamides_A-90.8187-66.8187-2.67114-28.0338-0.197212-11.7606-20.6255-2.52274
148tetracosanoic-2__3-dihydroxypropylester-90.8173-34.8173-2.92959-28.91-0.205143-11.916-11.0834-2.92959
149lithospermic_acid_B-90.8156-48.8156-1.74645-24.331-0.127084-10.1579-13.0785-1.7807
150gallotannin-90.7056-50.7056-2.01568-25.5013-0.142959-10.5558-14.2556-1.8897
151rosmarinic_acid_ethyl_ester-90.699-64.699-3.23925-29.8687-0.233544-12.4315-21.3065-2.92577
152lonijaposides_B-90.6381-58.6381-2.38521-26.9598-0.168626-11.1476-17.4415-2.38521
153bis(7-hydroxy-heptyl)_icosanedioate-90.5356-16.5356-2.26339-26.4728-0.158593-10.9138-4.83505-2.20819
1544-feruoyl-5-caffeoyl-quinic_acid-90.4804-60.4804-2.38106-26.9129-0.170892-11.1843-17.9895-2.44542
1553_4_5-tricaffeoylquinic_acid-90.4504-50.4504-1.84593-24.7179-0.133492-10.2981-13.7869-1.84593
156methyl_tricosanoate-90.4384-46.4384-3.4784-30.5278-0.245341-12.6132-15.6754-3.4784
157methyl_protodioscin-90.4329-36.4329-1.22207-21.5402-0.0850565-8.8604-8.67794-1.31062
158lycopic_acid_B-90.395-50.395-1.73837-24.2183-0.126147-10.1016-13.5016-1.64355
159desrhamnosyl_acteoside-90.3939-58.3939-2.65864-27.9027-0.188935-11.5575-18.025-2.44308
1603_4-dihydroxyphenethyl_alcohol-6-O-caffeoyl-beta-D-glucoside-90.2976-58.2976-2.65581-27.873-0.188734-11.5452-17.9952-2.37625
161genkwanine_E-90.2454-62.2454-1.96186-25.1868-0.141289-10.479-17.3722-2.05103
162ardisicrenoside_G-90.2181-40.2181-1.18708-21.2988-0.0827527-8.76576-9.49475-1.36694
1633-O-[a-L-rhamnopyranosyl-(1-2)][b-D-xylopyranosyl-(1-3)]-b-D-glucopyranosyl-21-O-b-D-glucopyranoside-90.1703-34.1703-1.21852-21.4776-0.0849672-8.84015-8.13901-1.30682
1641-methyl-2-((6Z_9Z)-pentadeca-6_9-dienyl)quinolin-4(1H)-one-90.1502-66.1502-3.3389-30.0501-0.246622-12.6083-22.0501-3.3389
165chinenoside_III-90.0884-44.0884-1.42997-22.6406-0.0999843-9.32731-11.0801-1.3446
166gypenoside_XVII-89.9946-39.9946-1.36355-22.2691-0.0950176-9.16387-9.89662-1.42849
167Quercetin-3-O-caffeoylgalactoside-89.906-49.906-1.87304-24.7386-0.134076-10.2717-13.7322-1.83482
168mimengoside_D-89.869-49.869-1.4042-22.4672-0.0984242-9.26347-12.4672-1.4495
169(25R_22)-hydroxylwattinoside_C-89.841-37.841-1.36123-22.231-0.0946665-9.14215-9.36371-1.42605
170(2S)-1-O-palmitoyl-2-O-linoleoyl-3-O-bata-D-galactopyranosylglycerol-89.7982-7.79822-1.69431-23.9061-0.11893-9.86147-2.07604-1.79596
171notoginsenoside_B-89.691-29.691-1.14988-20.9918-0.0804258-8.64897-6.94906-1.16482
172phytolaccasaponin_N-5-89.6171-31.6171-1.13439-20.8857-0.0789416-8.59071-7.36851-1.33757
173(2S)-1-O-linolenoyl-2-O-linoleoyl-3-O-[alpha-D-galactopyranosyl-(1-6)-bata-D-galactopyranosyl]glycerol-89.56442.43565-1.35704-22.1626-0.0953626-9.145680.602698-1.44459
174plantainoside_D-89.5543-45.5543-1.9901-25.1777-0.139802-10.3887-12.8073-1.90541
175(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene-89.4902-65.4902-3.44193-30.2077-0.251093-12.622-22.1064-3.31445
176dotriacontane-89.4472-31.4472-2.79523-28.1741-0.198398-11.6651-9.90526-2.79523
177ardisianoside_F-89.4392-29.4392-1.03999-20.2626-0.0722821-8.33097-6.6695-1.29622
178factor_L4-89.4052-47.4052-2.07919-25.5196-0.1483-10.5833-13.5312-2.70925
179aloveroside_A-89.3856-51.3856-1.90182-24.7686-0.132892-10.2018-14.2389-1.78771
180L-phenylalaninosecologanin-89.3545-55.3545-2.35143-26.578-0.166538-10.9963-16.4649-2.55299
181Mullberroside_A-89.3454-53.3454-2.23363-26.1248-0.157155-10.7851-15.5983-1.98545
182procyanidin_B-89.3337-63.3337-2.12699-25.6999-0.154421-10.7213-18.2201-2.12699
1832_5-Dihydroxy-3-[(10Z)-pentadec-10-en-1-yl]cyclohexa-2_5-diene-1_4-dione-89.2674-59.2674-3.5707-30.529-0.256173-12.6855-20.2692-3.5707
184Glucosinolates-89.259-63.259-2.9753-28.7262-0.192178-11.5257-20.3586-2.70482
1853_4-O-dicaffeoyl_quinic_acid-89.2107-55.2107-2.28745-26.3064-0.164145-10.9317-16.2805-2.34765
186sodium_(E)-7-hydroxy-1_7-bis(4-hydroxyphenyl)hept-5-ene-3S-sulfonate-89.0873-65.0873-3.29953-29.6958-0.222491-12.0869-21.6958-3.18169
187isoplantamajoside-89.0764-45.0764-1.97948-25.0433-0.139486-10.3439-12.673-1.78153
188salvianolic_acid_D-89.0555-63.0555-2.96852-28.6607-0.213907-11.9266-20.2931-2.78299
189paederoside_B-89.0416-41.0416-1.50918-22.8723-0.101321-9.29598-10.5424-1.81718
190sophoranochromene-89.0045-77.0045-2.61778-27.4738-0.194091-11.5419-23.7697-2.54299
1916-Tetra-O-galloyl-D-glucose-89.0014-37.0014-1.58931-23.2631-0.112865-9.6335-9.67138-1.67927
192pheophytin_a-88.9847-44.9847-1.39039-22.2462-0.102142-9.31706-11.2462-1.45877
193ardisianoside_I-88.9821-40.9821-1.17082-21.007-0.0815435-8.643-9.67511-1.21893
194laxogenin_3-O-{O-(2-O-acetyl-alpha-L-arabinopyranosyl)-(1-6)-beta-D-glucopyranoside}-88.9771-64.9771-1.64772-23.5404-0.116022-9.72074-17.1908-1.74465
195crocin-88.952-20.952-1.30812-21.7931-0.0910505-8.96461-5.13321-1.38987
19620-O-(2_3-dimethylbutanoyl)-13-O-dodecanoylingenol-88.8563-48.8563-1.93166-24.7991-0.137792-10.2849-13.6354-1.89056
197procyanidin_C-2-88.8418-48.8418-1.41019-22.3273-0.102499-9.31791-12.2747-1.58646
198(2S)-3-O-(9Z_12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside-88.8216-36.8216-2.46727-26.8999-0.171917-11.0693-11.1515-2.33741
199anomalamide-88.7374-66.7374-2.68901-27.6653-0.199628-11.6273-20.8064-2.68901
200ophiopojaponin_B-88.7357-40.7357-1.3865-22.1839-0.0965524-9.12683-10.1839-1.43122

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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