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Chemical structure of 4-Hydroxyderricin

GC60519

4-Hydroxyderricin

Also known as (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

4-Hydroxyderricin, the major active ingredients of Angelica keiskei Koidzumi, is a potent selective MAO-B (Monoamine oxidase inhibitors) inhibitor with an IC50 of 3·43 μM

ChemicalCAS55912-03-3MW338.4FormulaC21H22O4
CAS number
55912-03-3
Molecular weight
338.4
Formula
C21H22O4
Solubility
DMSO ： 100 mg/mL (295·51 mM; Need ultrasonic)
InChIKey
XDKYBPGIBVMHHB-KPKJPENVSA-N
Catalogue number
GC60519
Brand
GLPBIO
Computed properties PubChem CID 6438503 · XLogP 5.4 · TPSA 66.8 Ų · H-bond donors 2
XLogP
5.4
TPSA
66.8 Ų
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
6
Heavy atoms
25

SMILES CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)C

Computed descriptors from PubChem (CID 6438503), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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