(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

CNP0227468.17 · C30H48O4 · View on COCONUT ↗

2D Structure

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Identifiers

Name	(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
IUPAC Name	(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{S},10~{R},11~{R},12~{a}~{R},14~{b}~{S})-10,11-dihydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
COCONUT ID	CNP0227468.17
InChIKey	MDZKJHQSJHYOHJ-GEVKYLTOSA-N
InChI	InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22+,23-,27-,28+,29+,30-/m0/s1
SMILES	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1

Properties

Molecular Formula	C30H48O4
Molecular Weight	472.71
Exact Mass	472.35526
Log P (ALogP)	6.20
TPSA	77.76
H-Bond Donors / Acceptors	3 / 3
Rotatable Bonds	1
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.40
NP-likeness	3.30

Classification

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

Reported in GR-MAPs Plants

Salvia officinalis	as “Salvia officinalis” in COCONUT

References (1)

10.1016/0031-9422(83)83052-0

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