Secondary Metabolites Search

URS-12-ENE-2-BETA-3-BETA-22-ALPHA-TRIOL

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Structure

2D structure of URS-12-ENE-2-BETA-3-BETA-22-ALPHA-TRIOL
2D structure
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3D model

Drawn and modelled with RDKit, 3D viewer 3Dmol.js.

Names and identifiers

Name

URS-12-ENE-2-BETA-3-BETA-22-ALPHA-TRIOL

IUPAC name

(2S,3R,4aR,6aR,6bS,9R,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-2,3,9-triol

SMILES

C[C@@H]5C[C@H](C4(CC[C@@]1(C(=CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(C[C@@H]([C@@H](C3(C)C)O)O)C)C)[C@@H]4[C@H]5C)C)C)O

General information

Molecular formula

C30H50O3

Molecular weight

458.73 g/mol

Monoisotopic mass

458.3760 Da

Classification

Pathway:
Terpenoids
Superclass:
Triterpenoids
Class:
Ursane and Taraxastane triterpenoids
Glycoside:
No

Chemical classification: NPClassifier (Kim et al., 2021)

Plants with the compound

Plant Plant part Amount Reference
Picris hieracioides L. subsp. hieracioides root -
Shiojima, K., Suzuki, H., Ageta, H. (1995). Composite constituents: three new triterpene triols isolated from fresh roots of Picris hieracioides subsp. japonica. Chem Pharm Bull, 43(10), 1640-1642 doi:10.1248/cpb.43.1640