Molecular Identity
enoxolone
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID: 10114
Glycyrrhetinic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a carboxy group at position 30. It has a role as an immunomodulator and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cyclic terpene ketone. It is a conjugate acid of a glycyrrhetinate. It derives from a hydride of an oleanane.
2D Structure
Properties
C30H46O4
Molecular Formula
470.70
Molecular Weight
g/mol
470.3396
Exact Mass
Da
6.4
XLogP
Above Lipinski threshold
74.6
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
4
H-Bond Acceptors
965
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
enoxolone471-53-4Glycyrrhetic acidGLYCYRRHETINIC ACIDUralenic acid18-beta-Glycyrrhetinic acidEnoxolona3beta-Hydroxy-11-oxoolean-12-en-30-oic acidEnoxolonumRhetinic AcidDTXSID9020669NSC-35347P540XA09DR(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acidJintan
Data from PubChem (NCBI)
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