Summary

IMPPAT Phytochemical identifier: IMPHY016086

Phytochemical name: (E)-3-((4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylallyl 3-methylbutanoate

Synonymous chemical names:
(e)-valerenyl isovalerate

External chemical identifiers:
CID:91730081

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Chemical structure information

SMILES:
CC(CC(=O)OC/C(=C/C1CCC(C2C1=C(C)CC2)C)/C)C

InChI:
InChI=1S/C20H32O2/c1-13(2)10-19(21)22-12-14(3)11-17-8-6-15(4)18-9-7-16(5)20(17)18/h11,13,15,17-18H,6-10,12H2,1-5H3/b14-11+

InChIKey:
QFANMAOKAWEBQA-SDNWHVSQSA-N

DeepSMILES:
CCCC=O)OC/C=C/CCCCCC6=CC)CC5)))))C))))))/C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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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: Valerenane sesquiterpenoids

NP-Likeness score: 1.759

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Chemical structure download