Summary

IMPPAT Phytochemical identifier: IMPHY017354

Phytochemical name: Incensole acetate

Synonymous chemical names:
incensole acetat, incensole acetate

External chemical identifiers:
CID:53386731, ChEMBL:CHEMBL3979367, ZINC:ZINC000199290344, MolPort-046-684-152

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC/C(=C/CC/C(=C/C[C@]2(O[C@]1(C)CC2)C(C)C)/C)/C

InChI:
InChI=1S/C22H36O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3/b17-8+,18-12+/t20-,21+,22+/m0/s1

InChIKey:
HVBACKJYWZTKCA-XSLBTUIJSA-N

DeepSMILES:
CC=O)O[C@H]CC/C=C/CC/C=C/C[C@]O[C@]%13C)CC5))))CC)C)))))/C)))))/C

Functional groups:
C/C=C(/C)C, CC(=O)OC, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC2CCC(CC=CCC1)O2

Scaffold Graph/Node level:
C1CCCCCC2CCC(CCCC1)O2

Scaffold Graph level:
C1CCCCCC2CCC(CCCC1)C2

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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: Diterpenoids

NP Classifier Class: Cembrane diterpenoids

NP-Likeness score: 2.902

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Chemical structure download