Keyword(s): Natural Toxins
Molecule Category Free-form
UNII EYG3R23SI1
EPA CompTox DTXSID50157250

Structure

InChI Key VSWWTKVILIZDGX-UHFFFAOYSA-N
Smiles CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C(=C(C3=O)OC)C4=C(C(=O)C5=CC6=C(C(=O)C=C(O6)C)C(=C5C4=O)O)OC
InChI
InChI=1S/C30H18O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,35-36H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H18O12
Molecular Weight 570.08
AlogP 3.19
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 187.62
Molecular species None
Aromatic Rings 4.0
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 13191-64-5
NORMAN SUSDAT
FDA SRS EYG3R23SI1
PubChem 99586
ChemSpider 89970.0