GLAUCARUBINONE

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII YVP3DCD53V
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 WRBGCYVAJRRQKP-STDAJNJZSA-N
Smiles CC[C@](C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O
InChI
InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-12,14-18,20,27-28,31-32H,6,8-9H2,1-5H3/t11-,12+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H34O10
Molecular Weight 494.53
AlogP 0.15
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 159.82
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL458347
FDA SRS YVP3DCD53V
PubChem 441796
SureChEMBL SCHEMBL1276887
CONTENTS