Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018222

Phytochemical name: 2-(4A,8-Dimethyl-7-oxo-1,2,3,4,4a,7-hexahydronaphthalen-2-yl)-propionic acid

Synonymous chemical names:
2-(4a,8-Dimethyl-7-oxo-1,2,3,4,4a,7-hexahydronaphthalen-2-yl)-propionic acid

External chemical identifiers:
CID:CID_600308

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Chemical structure information

SMILES:
OC(=O)C(C1CCC2(C(=C(C)C(=O)C=C2)C1)C)C

InChI:
InChI=1S/C15H20O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h5,7,9,11H,4,6,8H2,1-3H3,(H,17,18)

InChIKey:
QKFJHXNECSARGZ-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCCCCC=CC)C=O)C=C6))))C6))C)))))C

Functional groups:
CC(=O)O, CC1=C(C)C(=O)C=CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCCCC2=C1

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 2.182

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Chemical structure download