3BETA,23-DIHYDROXYURS-12,19(29)-DIEN-28-OIC ACID 28-BETA-D-GLUCOPYRANOSYLESTER

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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 LXBHENGHUHPUQC-LTRZQNQSSA-N
Smiles C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)C2C1=C)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O
InChI
InChI=1S/C36H56O9/c1-19-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h7,19,22-30,37-42H,2,8-18H2,1,3-6H3/t19-,22-,23-,24-,25+,26?,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H56O9
Molecular Weight 632.82
AlogP 3.28
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 156.91
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 45.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 29.6

Cross References

Resources Reference
ChEMBL CHEMBL2269907
PubChem 76315915
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