Summary

IMPPAT Phytochemical identifier: IMPHY013871

Phytochemical name: Tricyclo(4.1.0.02,7)hept-3-ene

Synonymous chemical names:
homobenzvalene

External chemical identifiers:
CID:142020, SureChEMBL:SCHEMBL15798081

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Chemical structure information

SMILES:
C1=CC2C3C(C1)C23

InChI:
InChI=1S/C7H8/c1-2-4-6-5(3-1)7(4)6/h1-2,4-7H,3H2

InChIKey:
DPUKPSVYXFHXAF-UHFFFAOYSA-N

DeepSMILES:
C=CCCCC6)C43

Functional groups:
CC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3C(C1)C23

Scaffold Graph/Node level:
C1CC2C3C(C1)C23

Scaffold Graph level:
C1CC2C3C(C1)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Polycyclic hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.071

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Chemical structure download