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Chemical structure of Rhodiosin

GC37528

Rhodiosin

Also known as 7-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Rhodiosin, isolated from the root of Rhodiola crenulata, is a specific non-competitive cytochrome P450 2D6 inhibitor with an IC50 of 0·420 μM and a Ki of 0·535 μM

ChemicalCAS86831-54-1MW610.52FormulaC27H30O16
CAS number
86831-54-1
Molecular weight
610.52
Formula
C27H30O16
Solubility
DMSO ： 33·33 mg/mL (54·59 mM; Need ultrasonic)
InChIKey
WXBBQBYCUTXTJQ-ULMXTSOFSA-N
Catalogue number
GC37528
Brand
GLPBIO
Computed properties PubChem CID 76959646 · XLogP -0.7 · TPSA 266 Ų · H-bond donors 10
XLogP
-0.7
TPSA
266 Ų
H-bond donors
10
H-bond acceptors
16
Rotatable bonds
6
Heavy atoms
43

SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

Computed descriptors from PubChem (CID 76959646), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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