Keyword(s): Natural Toxins
Molecule Category Free-form

Structure

InChI Key UPASGSSMBIZMDX-WNENLGFLSA-N
Smiles COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O
InChI
InChI=1S/C24H28O10/c1-31-18-12-15(4-8-17(18)26)5-9-20(27)33-13-19-21(28)22(29)23(30)24(34-19)32-11-10-14-2-6-16(25)7-3-14/h2-9,12,19,21-26,28-30H,10-11,13H2,1H3/b9-5+/t19-,21-,22+,23-,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28O10
Molecular Weight 476.17
AlogP 0.73
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 155.14
Heavy Atoms 34.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 11733480
ChemSpider 9908193.0