7-Deacetyl-17-epinimolicinol

CNP0219963.1 · C26H32O6 · View on COCONUT ↗

2D Structure

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Identifiers

Name	7-Deacetyl-17-epinimolicinol
IUPAC Name	(1~{R},4~{b}~{R},5~{R},6~{a}~{R},10~{a}~{R},10~{b}~{R},12~{a}~{R})-1-(3-furyl)-1,5-dihydroxy-4~{b},7,7,10~{a},12~{a}-pentamethyl-5,6,6~{a},10~{b},11,12-hexahydronaphtho[2,1-f]isochromene-3,8-dione
COCONUT ID	CNP0219963.1
CAS	1281766-59-3
InChIKey	KBHQRXUIHKRZTP-GRSHXKAVSA-N
InChI	InChI=1S/C26H32O6/c1-22(2)17-12-20(28)25(5)16(23(17,3)9-7-19(22)27)6-10-24(4)18(25)13-21(29)32-26(24,30)15-8-11-31-14-15/h7-9,11,13-14,16-17,20,28,30H,6,10,12H2,1-5H3/t16-,17+,20-,23-,24-,25-,26+/m1/s1
SMILES	CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)O[C@@]4(O)C4=COC=C4)[C@]3(C)[C@H](O)C[C@@H]12

Properties

Molecular Formula	C26H32O6
Molecular Weight	440.54
Exact Mass	440.21989
Log P (ALogP)	3.88
TPSA	96.97
H-Bond Donors / Acceptors	2 / 6
Rotatable Bonds	1
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.64
NP-likeness	3.28

Classification

NP Pathway	Terpenoids
NP Superclass	Triterpenoids
NP Class	Limonoids
Chemical Superclass	Organoheterocyclic compounds
Chemical Class	Naphthopyrans
Chemical Subclass	Naphthopyrans

Reported in GR-MAPs Plants

Azadirachta indica	as “Azadirachta indica” 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