(1S,2R,4aS,6aS,6bR,8R,8aR,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-1,2,6a,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

CNP0271680.1 · C30H48O5 · View on COCONUT ↗

2D Structure

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Identifiers

Name	(1S,2R,4aS,6aS,6bR,8R,8aR,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-1,2,6a,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	(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{R},8~{a}~{R},10~{R},11~{R},12~{a}~{R},14~{b}~{S})-8,10,11-trihydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylic acid
COCONUT ID	CNP0271680.1
CAS	26532-66-1
InChIKey	WRACWYWAPQQRKC-QZSWZRGBSA-N
InChI	InChI=1S/C30H48O5/c1-16-10-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)/t16-,17+,19-,20-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1
SMILES	C[C@H]1[C@H](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]5[C@H](O)C[C@]43C)[C@H]12

Properties

Molecular Formula	C30H48O5
Molecular Weight	488.71
Exact Mass	488.35017
Log P (ALogP)	5.03
TPSA	97.99
H-Bond Donors / Acceptors	4 / 4
Rotatable Bonds	1
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.39
NP-likeness	3.30

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

Centella asiatica	as “Centella Asiatica” in COCONUT
Eucalyptus citriodora	as “Eucalyptus citriodora” in COCONUT

References (1)

10.1016/j.bmcl.2014.05.014

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