Gymnestrogenin

CNP0130438.1 · C30H50O5 · View on COCONUT ↗

2D Structure

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Identifiers

Name	Gymnestrogenin
IUPAC Name	(3~{S},4~{a}~{S},5~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{S},12~{a}~{R},14~{b}~{S})-4~{a},9-bis(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-3,5,10-triol
COCONUT ID	CNP0130438.1
CAS	19942-02-0
InChIKey	SIBYGGBNBRCVQI-DGNDGBPUSA-N
InChI	InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)14-24(35)30(19,17-32)15-23(25)34/h7,19-24,31-35H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,26-,27-,28+,29+,30+/m0/s1
SMILES	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)C[C@@H]1O

Properties

Molecular Formula	C30H50O5
Molecular Weight	490.73
Exact Mass	490.36582
Log P (ALogP)	4.06
TPSA	101.15
H-Bond Donors / Acceptors	5 / 5
Rotatable Bonds	2
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.38
NP-likeness	3.05

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

Gymnema sylvester	as “Gymnema sylvestre” in COCONUT

References (3)

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