Summary

IMPPAT Phytochemical identifier: IMPHY009709

Phytochemical name: Salvial-4(14)-en-1-one

Synonymous chemical names:
salvial- 4(14)-en-1-one, salvial- 4(14)-en-l-one, salvial-4(14) en-1-one, salvial-4(14)-en-1-one, salvial-4(14)-en-1-one (mint ketone), salvial-4(14)en-1-one, salvial-4,(14)-en-1-one, salvial-4-(14)-en-1-one

External chemical identifiers:
CID:42608172, ZINC:ZINC000059778794

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Chemical structure information

SMILES:
C=C1CCC(=O)[C@]2([C@@H](C1)[C@@H](CC2)C(C)C)C

InChI:
InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(12)9-11(3)5-6-14(15)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13-,15+/m0/s1

InChIKey:
JBOONPKUPONSIB-KCQAQPDRSA-N

DeepSMILES:
C=CCCC=O)[C@][C@@H]C7)[C@@H]CC5))CC)C))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC(=O)C2CCCC2C1

Scaffold Graph/Node level:
CC1CCC(O)C2CCCC2C1

Scaffold Graph level:
CC1CCC(C)C2CCCC2C1

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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: Isodaucane sesquiterpenoids

NP-Likeness score: 2.469

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Chemical structure download