(2~{E},6~{E},10~{E})-13-[(1~{R},2~{R},4~{a}~{S},6~{S},8~{a}~{S})-2,6-dihydroxy-2,5,5,8~{a}-tetramethyl-decalin-1-yl]-2,6,10-trimethyl-trideca-2,6,10-trienoic acid

CNP0130863.3 · C30H50O4 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	(2~{E},6~{E},10~{E})-13-[(1~{R},2~{R},4~{a}~{S},6~{S},8~{a}~{S})-2,6-dihydroxy-2,5,5,8~{a}-tetramethyl-decalin-1-yl]-2,6,10-trimethyl-trideca-2,6,10-trienoic acid
COCONUT ID	CNP0130863.3
InChIKey	XKZRMBOWVKGAPH-LPOKTJNISA-N
InChI	InChI=1S/C30H50O4/c1-21(13-9-15-23(3)27(32)33)11-8-12-22(2)14-10-16-25-29(6)19-18-26(31)28(4,5)24(29)17-20-30(25,7)34/h11,14-15,24-26,31,34H,8-10,12-13,16-20H2,1-7H3,(H,32,33)/b21-11+,22-14+,23-15+/t24-,25-,26+,29+,30-/m1/s1
SMILES	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)CC/C=C(\C)C(=O)O

Properties

Molecular Formula	C30H50O4
Molecular Weight	474.73
Exact Mass	474.37091
Log P (ALogP)	7.21
TPSA	77.76
H-Bond Donors / Acceptors	3 / 3
Rotatable Bonds	10
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.23
NP-likeness	2.67

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 (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