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Chemical structure of 3'-Hydroxymirificin

GC68533

3'-Hydroxymirificin

Also known as 8-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one

3'-Hydroxymirificin (compound 3) is a natural product that can be obtained from the roots of Pueraria lobata· It has estrogenic and anti-proliferative activity against MCF-7 human breast cancer cells

ChemicalCAS168035-02-7MW564.49FormulaC26H28O14
CAS number
168035-02-7
Molecular weight
564.49
Formula
C26H28O14
InChIKey
UXSOWCXXXQKAGC-QOIVFALESA-N
Catalogue number
GC68533
Brand
GLPBIO
Computed properties PubChem CID 145874175 · XLogP -2.1 · TPSA 236 Ų · H-bond donors 9
XLogP
-2.1
TPSA
236 Ų
H-bond donors
9
H-bond acceptors
14
Rotatable bonds
6
Heavy atoms
40

SMILES C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)(CO)O

Computed descriptors from PubChem (CID 145874175), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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