GLAUCARUBIN

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Synonyms
Molecule Category Free-form
UNII EH6H7VS52J
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 LZKVXMYVBSNXER-DCNWDFLTSA-N
Smiles CCC(C)(O)C(=O)OC1C2[C@@H](C)[C@@H](O)[C@@]3(O)OCC24C(CC5C(=C[C@H](O)[C@@H](O)[C@]5(C)C34)C)OC1=O
InChI
InChI=1S/C25H36O10/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/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3/t11-,12?,13+,14?,15?,16?,17-,18-,20?,22?,23-,24?,25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H36O10
Molecular Weight 496.55
AlogP -0.14
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 162.97
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2106871
FDA SRS EH6H7VS52J
PubChem 15063
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