NEGUNDOIN C

CNP0230486.1 · C21H32O4 · View on COCONUT ↗

2D Structure

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Identifiers

Name	NEGUNDOIN C
IUPAC Name	[(2~{S},4~{a}~{S},5~{R},5'~{E},6~{R},8~{a}~{S})-1,1,4~{a},6-tetramethyl-5'-(2-oxoethylidene)spiro[decalin-5,2'-tetrahydrofuran]-2-yl] acetate
COCONUT ID	CNP0230486.1
InChIKey	YUIOUOHLEHUTMC-CXDIRSQKSA-N
InChI	InChI=1S/C21H32O4/c1-14-6-7-17-19(3,4)18(24-15(2)23)9-11-20(17,5)21(14)12-8-16(25-21)10-13-22/h10,13-14,17-18H,6-9,11-12H2,1-5H3/b16-10+/t14-,17+,18+,20+,21-/m1/s1
SMILES	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23CC/C(=C\C=O)O3)C1(C)C

Properties

Molecular Formula	C21H32O4
Molecular Weight	348.48
Exact Mass	348.23006
Log P (ALogP)	4.42
TPSA	52.60
H-Bond Donors / Acceptors	0 / 4
Rotatable Bonds	2
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.42
NP-likeness	3.19

Classification

NP Pathway	Terpenoids
NP Superclass	Diterpenoids
NP Class	Norlabdane diterpenoids
Chemical Superclass	Organoheterocyclic compounds
Chemical Class	Tetrahydrofurans
Chemical Subclass	Tetrahydrofurans

Reported in GR-MAPs Plants

Vitex negundo	as “Vitex negundo” 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