(Z)-2-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol

CNP0291793.1 · C20H34O3 · View on COCONUT ↗

2D Structure

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Identifiers

Name	(Z)-2-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol
IUPAC Name	(~{Z})-2-[2-[(1~{R},4~{a}~{S},5~{R},8~{a}~{S})-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]ethyl]but-2-ene-1,4-diol
COCONUT ID	CNP0291793.1
InChIKey	FUHGIRXMYOFRFO-MBLHVHFBSA-N
InChI	InChI=1S/C20H34O3/c1-15-5-8-18-19(2,14-23)10-4-11-20(18,3)17(15)7-6-16(13-22)9-12-21/h9,17-18,21-23H,1,4-8,10-14H2,2-3H3/b16-9-/t17-,18-,19+,20+/m1/s1
SMILES	C=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(C)[C@@H]1CC/C(=C/CO)CO

Properties

Molecular Formula	C20H34O3
Molecular Weight	322.49
Exact Mass	322.25079
Log P (ALogP)	3.45
TPSA	60.69
H-Bond Donors / Acceptors	3 / 3
Rotatable Bonds	6
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.66
NP-likeness	3.32

Classification

NP Pathway	Terpenoids
NP Superclass	Diterpenoids
NP Class	Labdane diterpenoids
Chemical Superclass	Lipids and lipid-like molecules
Chemical Class	Prenol lipids
Chemical Subclass	Diterpenoids

Reported in GR-MAPs Plants

Andrographis paniculata	as “Andrographis paniculata” in COCONUT

References (2)

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