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Chemical structure of Brevifolincarboxylic acid

GC35553

Brevifolincarboxylic acid

Also known as 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid

Brevifolincarboxylic acid is extracted from Polygonum capitatum, has inhibitory effect on the aryl hydrocarbon receptor (AhR)

ChemicalCAS18490-95-4MW292.2FormulaC13H8O8
CAS number
18490-95-4
Molecular weight
292.2
Formula
C13H8O8
Solubility
DMSO : 33·33 mg/mL (114·07 mM; Need ultrasonic)
InChIKey
JFJWMFPFMLRLMI-UHFFFAOYSA-N
Catalogue number
GC35553
Brand
GLPBIO
Computed properties PubChem CID 9838995 · XLogP -0.4 · TPSA 141 Ų · H-bond donors 4
XLogP
-0.4
TPSA
141 Ų
H-bond donors
4
H-bond acceptors
8
Rotatable bonds
1
Heavy atoms
21

SMILES C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O

Computed descriptors from PubChem (CID 9838995), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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