Summary

IMPPAT Phytochemical identifier: IMPHY004545

Phytochemical name: 3-methyl-8a-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde

Synonymous chemical names:
1,7-cyclogermacra-1(10)4-dien-15-al

External chemical identifiers:
CID:527167

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Chemical structure information

SMILES:
O=CC1=CCC2(C(=C(C)CC2)CC1)C(C)C

InChI:
InChI=1S/C15H22O/c1-11(2)15-8-6-12(3)14(15)5-4-13(10-16)7-9-15/h7,10-11H,4-6,8-9H2,1-3H3

InChIKey:
MWDZEHCTRAXXDY-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCCC=CC)CC5)))CC7)))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2CCC=C2CC1

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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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: Cadinane sesquiterpenoids

NP-Likeness score: 2.198

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Chemical structure download