(2~{S},4~{a}~{R},5~{R},6~{R},8~{a}~{R})-5-[(3~{E},7~{E},11~{E})-13-hydroxy-4,8,12-trimethyl-trideca-3,7,11-trienyl]-1,1,4~{a},6-tetramethyl-decalin-2,6-diol

CNP0200414.3 · C30H52O3 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	(2~{S},4~{a}~{R},5~{R},6~{R},8~{a}~{R})-5-[(3~{E},7~{E},11~{E})-13-hydroxy-4,8,12-trimethyl-trideca-3,7,11-trienyl]-1,1,4~{a},6-tetramethyl-decalin-2,6-diol
COCONUT ID	CNP0200414.3
InChIKey	KKOJENOIJUTRDK-SCWGCWQCSA-N
InChI	InChI=1S/C30H52O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-27,31-33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26+,27-,29+,30+/m0/s1
SMILES	C/C(=C\CC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@@]1(C)O)CO

Properties

Molecular Formula	C30H52O3
Molecular Weight	460.74
Exact Mass	460.39165
Log P (ALogP)	7.12
TPSA	60.69
H-Bond Donors / Acceptors	3 / 3
Rotatable Bonds	10
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.30
NP-likeness	2.63

Classification

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

Reported in GR-MAPs Plants

Commiphora wightii	as “Commiphora mukul; Commiphora wightii” in COCONUT

References (1)

10.1248/CPB.52.1200

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