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Chemical structure of Obtusifoliol

GC69602

Obtusifoliol

Also known as (3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Obtusifoliol is a specific CYP51 inhibitor, with Kd values of 1·2 μM and 1·4 μM for the affinity to Brucella melitensis (TB) and human CYP51, respectively

ChemicalCAS16910-32-0MW426.72FormulaC30H50O
CAS number
16910-32-0
Molecular weight
426.72
Formula
C30H50O
InChIKey
MMNYKQIDRZNIKT-VSADUBDNSA-N
Catalogue number
GC69602
Brand
GLPBIO
Computed properties PubChem CID 65252 · XLogP 9 · TPSA 20.2 Ų · H-bond donors 1
XLogP
9
TPSA
20.2 Ų
H-bond donors
1
H-bond acceptors
1
Rotatable bonds
5
Heavy atoms
31

SMILES C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C

Computed descriptors from PubChem (CID 65252), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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