Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000723

Phytochemical name: Carvotanacetone

Synonymous chemical names:
carvotancetone, carvotanace- tone, carvotanacetone, canrotanacetone, Carvotanacetone

External chemical identifiers:
CID:CID_6432475, ChEBI:CHEBI:171922, ZINC:ZINC000012153091, SureChEMBL:SCHEMBL11902533

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Chemical structure information

SMILES:
CC([C@H]1CC=C(C(=O)C1)C)C

InChI:
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m0/s1

InChIKey:
WPGPCDVQHXOMQP-VIFPVBQESA-N

DeepSMILES:
CC[C@H]CC=CC=O)C6))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: 2.02

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Chemical structure download