Summary

IMPPAT Phytochemical identifier: IMPHY015172

Phytochemical name: (1S,3aR,4R,8R,8aS)-1-Isopropyl-3a-methyl-7-methylenedecahydro-4,8-epoxyazulene

Synonymous chemical names:
1,5-epoxisalvial-4(14)ene, 1,5-epoxy-salvial(4)14-ene, 1,5-epoxy-salvial-4(14)-ene, 1,5-epoxysaivial-4(14)-en-1-one, 1,5-epoxysalvial-4(14)-ene, 1,5-epoxysalvial-4-(14)-ene*, 1,5-epoxysalvial4(14)-en

External chemical identifiers:
CID:85669481

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Chemical structure information

SMILES:
CC(C1CCC2(C1C1OC2CCC1=C)C)C

InChI:
InChI=1S/C15H24O/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3

InChIKey:
BITBXAWCPCNKKN-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC5COC5CCC6=C))))))))C)))))C

Functional groups:
C=C(C)C, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2OC1C1CCCC21

Scaffold Graph/Node level:
CC1CCC2OC1C1CCCC21

Scaffold Graph level:
CC1CCC2CC1C1CCCC21

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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: 2.785

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Chemical structure download