Summary

IMPPAT Phytochemical identifier: IMPHY000701

Phytochemical name: 3-[(1S,4aS,4bR,7R,8aS,10aS)-4b,7,8a,10a-tetramethyl-7-(4-methylpent-3-enyl)-2-propan-2-ylidene-3,4,4a,5,6,8,9,10-octahydro-1H-phenanthren-1-yl]propan-1-ol

Synonymous chemical names:
sasanquol, triterpene alcohol

External chemical identifiers:
CID:10094117, ZINC:ZINC000005854155

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Chemical structure information

SMILES:
OCCC[C@@H]1C(=C(C)C)CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC[C@@](C1)(C)CCC=C(C)C)C

InChI:
InChI=1S/C30H52O/c1-22(2)11-9-15-27(5)16-19-30(8)26-14-13-24(23(3)4)25(12-10-20-31)29(26,7)18-17-28(30,6)21-27/h11,25-26,31H,9-10,12-21H2,1-8H3/t25-,26+,27-,28+,29+,30-/m1/s1

InChIKey:
GEDCRNDZBLEQJG-YPIBMZQWSA-N

DeepSMILES:
OCCC[C@@H]C=CC)C))CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@]C6)C)CCC=CC)C)))))))))C

Functional groups:
CC(C)=C(C)C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(CCC3CCCCC32)C1

Scaffold Graph/Node level:
CC1CCC2C(CCC3CCCCC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Baccharane triterpenoids

NP-Likeness score: 2.975

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Chemical structure download