Summary

IMPPAT Phytochemical identifier: IMPHY003895

Phytochemical name: (2E,6Z,10E)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-2,6,10-trien-1-ol

Synonymous chemical names:
allyl-cembrol, allylcembrol

External chemical identifiers:
CID:5368823

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Chemical structure information

SMILES:
C/C/1=CCC/C(=CCC/C(=C/C(C(CC1)C(C)C)O)/C)/C

InChI:
InChI=1S/C20H34O/c1-15(2)19-13-12-17(4)10-6-8-16(3)9-7-11-18(5)14-20(19)21/h9-10,14-15,19-21H,6-8,11-13H2,1-5H3/b16-9-,17-10+,18-14+

InChIKey:
HVZNIISBCURSMR-UIZUMLDBSA-N

DeepSMILES:
C/C=CCC/C=CCC/C=C/CCCC%14))CC)C)))O)))/C)))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=CCCCCC=CCC1

Scaffold Graph/Node level:
C1CCCCCCCCCCCCC1

Scaffold Graph level:
C1CCCCCCCCCCCCC1

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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: Diterpenoids

NP Classifier Class: Cembrane diterpenoids

NP-Likeness score: 2.137

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Chemical structure download