6'-O-P-COUMAROYLGENIPIN GENTIOBIOSIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key QIWWLKDHHMGRQL-QJIBEZHESA-N
Smiles COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)\C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]5[C@@H]1CC=C5CO
InChI
InChI=1S/C32H40O17/c1-43-29(42)18-11-45-30(22-15(10-33)5-8-17(18)22)49-32-28(41)26(39)24(37)20(48-32)13-46-31-27(40)25(38)23(36)19(47-31)12-44-21(35)9-4-14-2-6-16(34)7-3-14/h2-7,9,11,17,19-20,22-28,30-34,36-41H,8,10,12-13H2,1H3/b9-4+/t17-,19-,20-,22-,23-,24-,25+,26+,27-,28-,30+,31-,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H40O17
Molecular Weight 696.65
AlogP -1.54
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 13.0
Polar Surface Area 260.58
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 49.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- 78710 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296791
PubChem 6324973
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