CAMELLIASIDE B

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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 LLPRITPJQPQXIR-BVDHFOMSSA-N
Smiles C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)30(47-10)46-9-17-21(39)24(42)29(51-31-25(43)20(38)15(36)8-45-31)32(49-17)50-28-22(40)18-14(35)6-13(34)7-16(18)48-27(28)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3/t10-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H38O19
Molecular Weight 726.63
AlogP -2.15
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 8.0
Polar Surface Area 304.2
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 51.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rhizoctonia solani
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Cross References

Resources Reference
ChEMBL CHEMBL501769
PubChem 25115190
CONTENTS