Summary

IMPPAT Phytochemical identifier: IMPHY001656

Phytochemical name: (E)-5-((1R,3R,6S)-2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid

Synonymous chemical names:
alpha santalic acid, alpha-santalic-acid

External chemical identifiers:
CID:14059029, ChEMBL:CHEMBL1469634, SureChEMBL:SCHEMBL12387135, MolPort-001-741-437

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Chemical structure information

SMILES:
OC(=O)/C(=C/CCC1(C)C2CC3C1(C)C3C2)/C

InChI:
InChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+

InChIKey:
NZSCHTYUGUVLHG-WEVVVXLNSA-N

DeepSMILES:
OC=O)/C=C/CCCC)CCCC5C)C3C6))))))))))/C

Functional groups:
C/C=C(C)C(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1C2CC3C1C3C2

Scaffold Graph/Node level:
C1C2CC3C1C3C2

Scaffold Graph level:
C1C2CC3C1C3C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Santalane sesquiterpenoids

NP-Likeness score: 3.12

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Chemical structure download