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Chemical structure of 6,7-dihydroxy Bergamottin

GC11864

6,7-dihydroxy Bergamottin

Also known as 4-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one

potent inhibitor of CYP3A4

ChemicalCAS145414-76-2MW372.4FormulaC21H24O6
CAS number
145414-76-2
Molecular weight
372.4
Formula
C21H24O6
Solubility
≤10mg/ml in ethanol;30mg/ml in DMSO;30mg/ml in dimethyl formamide
InChIKey
IXZUPBUEKFXTSD-MDWZMJQESA-N
Catalogue number
GC11864
Brand
GLPBIO
Computed properties PubChem CID 6440498 · XLogP 3.4 · TPSA 89.1 Ų · H-bond donors 2
XLogP
3.4
TPSA
89.1 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
27

SMILES C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC(C(C)(C)O)O

Computed descriptors from PubChem (CID 6440498), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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