Summary

IMPPAT Phytochemical identifier: IMPHY000965

Phytochemical name: beta-Vetivone

Synonymous chemical names:
beta vetivone, beta-vetivone, vetivone, beta-, vetivone,beta-, β-vetivone

External chemical identifiers:
CID:442406, ChEBI:10448, FDASRS:V86K3R7R4P, SureChEMBL:SCHEMBL1544899

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Chemical structure information

SMILES:
O=C1C[C@@H](C)[C@@]2(C(=C1)C)CCC(=C(C)C)C2

InChI:
InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1

InChIKey:
ISLOGSAEQNKPGG-DOMZBBRYSA-N

DeepSMILES:
O=CC[C@@H]C)[C@@]C=C6)C))CCC=CC)C))C5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2(C=CC(=O)CC2)C1

Scaffold Graph/Node level:
CC1CCC2(CCC(O)CC2)C1

Scaffold Graph level:
CC1CCC2(CC1)CCC(C)C2

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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: Spirovetivane sesquiterpenoids

NP-Likeness score: 2.82

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Chemical structure download