11-Deoxoglycyrrhetinic acid

CNP0239618.3 · C30H48O3 · View on COCONUT ↗

2D Structure

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Identifiers

Name	11-Deoxoglycyrrhetinic acid
IUPAC Name	(2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{R})-10-hydroxy-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-2-carboxylic acid
COCONUT ID	CNP0239618.3
CAS	564-16-9
InChIKey	JZFSMVXQUWRSIW-BTJIZOSBSA-N
InChI	InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1
SMILES	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

Properties

Molecular Formula	C30H48O3
Molecular Weight	456.71
Exact Mass	456.36035
Log P (ALogP)	7.23
TPSA	57.53
H-Bond Donors / Acceptors	2 / 2
Rotatable Bonds	1
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.41
NP-likeness	3.22

Classification

NP Pathway	Terpenoids
NP Superclass	Triterpenoids
NP Class	Oleanane triterpenoids
Chemical Superclass	Lipids and lipid-like molecules
Chemical Class	Prenol lipids
Chemical Subclass	Triterpenoids

Reported in GR-MAPs Plants

Glycyrrhiza glabra	as “Glycyrrhiza glabra” in COCONUT

References (1)

10.1002/CHIN.200411160

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.

COCONUT Compound