OBLONGANOSIDE M

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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 SLDDOPKHRWHRBZ-PRKVZQOTSA-N
Smiles CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O
InChI
InChI=1S/C41H66O14/c1-36(2)13-15-41(35(51)55-34-31(49)29(47)28(46)22(17-42)53-34)16-14-39(5)20(26(41)32(36)50)7-8-24-37(3)11-10-25(54-33-30(48)27(45)21(44)18-52-33)38(4,19-43)23(37)9-12-40(24,39)6/h7,21-34,42-50H,8-19H2,1-6H3/t21-,22-,23-,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+,37+,38+,39-,40-,41+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H66O14
Molecular Weight 782.95
AlogP 1.16
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 7.0
Polar Surface Area 236.05
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 55.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 5.2-85.3

Cross References

Resources Reference
ChEMBL CHEMBL2253401
PubChem 76315518
CONTENTS