(E,6R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol

CNP0289734.2 · C30H52O8 · View on COCONUT ↗

2D Structure

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Identifiers

Name	(E,6R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
IUPAC Name	(~{E},6~{R})-6-[(2~{R},5~{S})-5-[(2~{R},5~{R})-5-[(2~{S},5~{R})-5-[(~{E},1~{R})-5-hydroperoxy-1-hydroxy-1,5-dimethyl-hex-3-enyl]-2-methyl-tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-2-methyl-hept-3-ene-2,6-diol
COCONUT ID	CNP0289734.2
InChIKey	QLFRXAKUUDRERJ-QICCULDKSA-N
InChI	InChI=1S/C30H52O8/c1-25(2,31)15-9-17-27(5,32)21-13-19-29(7,36-21)23-11-12-24(35-23)30(8)20-14-22(37-30)28(6,33)18-10-16-26(3,4)38-34/h9-10,15-16,21-24,31-34H,11-14,17-20H2,1-8H3/b15-9+,16-10+/t21-,22-,23-,24-,27-,28-,29+,30+/m1/s1
SMILES	CC(C)(O)/C=C/C[C@@](C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@H]([C@]3(C)CC[C@H]([C@](C)(O)C/C=C/C(C)(C)OO)O3)O2)O1

Properties

Molecular Formula	C30H52O8
Molecular Weight	540.74
Exact Mass	540.36622
Log P (ALogP)	4.84
TPSA	117.84
H-Bond Donors / Acceptors	4 / 8
Rotatable Bonds	11
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.17
NP-likeness	2.24

Classification

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

Reported in GR-MAPs Plants

Vitex negundo	as “Vitex negundo” in COCONUT

References (1)

10.1246/CL.1991.2221

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