KHAYANOLIDE A

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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 SZIDPCXTWHHMAY-MLJCREAYSA-N
Smiles COC(=O)[C@H](O)[C@H]1[C@]2(C)C[C@]3(O)[C@H](C(=O)[C@H]2O)[C@]45O[C@]46CC(=O)O[C@H](c7cocc7)[C@]6(C)CC[C@@H]5[C@]13C
InChI
InChI=1S/C27H32O10/c1-22-11-25(33)18(15(29)19(22)31)27-13(24(25,3)17(22)16(30)21(32)34-4)5-7-23(2)20(12-6-8-35-10-12)36-14(28)9-26(23,27)37-27/h6,8,10,13,16-20,30-31,33H,5,7,9,11H2,1-4H3/t13-,16-,17+,18+,19-,20-,22+,23+,24-,25+,26+,27+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32O10
Molecular Weight 516.54
AlogP -0.24
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 156.03
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2269378
PubChem 76330468
CONTENTS