9,11-Dehydro-beta-boswellic acid

CNP0273314.1 · C30H46O3 · View on COCONUT ↗

2D Structure

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Identifiers

Name	9,11-Dehydro-beta-boswellic acid
IUPAC Name	(3~{R},4~{R},4~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},11~{R},12~{S},12~{a}~{R},14~{b}~{S})-3-hydroxy-4,6~{a},6~{b},8~{a},11,12,14~{b}-heptamethyl-2,3,4~{a},5,6,7,8,9,10,11,12,12~{a}-dodecahydro-1~{H}-picene-4-carboxylic acid
COCONUT ID	CNP0273314.1
CAS	471-65-8
InChIKey	TWPITYZFXPKIQX-XRPAIOGXSA-N
InChI	InChI=1S/C30H46O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8-9,18-19,22-24,31H,10-17H2,1-7H3,(H,32,33)/t18-,19+,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1
SMILES	C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12

Properties

Molecular Formula	C30H46O3
Molecular Weight	454.70
Exact Mass	454.34470
Log P (ALogP)	7.01
TPSA	57.53
H-Bond Donors / Acceptors	2 / 2
Rotatable Bonds	1
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.45
NP-likeness	3.02

Classification

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

Reported in GR-MAPs Plants

Boswellia serrata	as “Boswellia serrata” 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