Summary

IMPPAT Phytochemical identifier: IMPHY007352

Phytochemical name: (5R,10R)-10-Methyl-6-methylene-2-(propan-2-ylidene)spiro[4.5]dec-7-ene

Synonymous chemical names:
beta-vetispirene, beta-vetispirine, β-vetispirene

External chemical identifiers:
CID:91714783, ZINC:ZINC000085892620

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Chemical structure information

SMILES:
CC(=C1CC[C@@]2(C1)[C@H](C)CC=CC2=C)C

InChI:
InChI=1S/C15H22/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h5-6,13H,3,7-10H2,1-2,4H3/t13-,15+/m1/s1

InChIKey:
CSRZVTLTICSDRH-HIFRSBDPSA-N

DeepSMILES:
CC=CCC[C@@]C5)[C@H]C)CC=CC6=C))))))))))C

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
CC1CCC2(CCCCC2C)C1

Scaffold Graph level:
CC1CCC2(CCCCC2C)C1

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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: Acorane sesquiterpenoids, Eremophilane sesquiterpenoids

NP-Likeness score: 2.869

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Chemical structure download