Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016967

Phytochemical name: Nigellic acid

Synonymous chemical names:
nigellic acid, Nigellic acid

External chemical identifiers:
CID:CID_131751913

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Chemical structure information

SMILES:
OCC1=CC(=O)CC(C1(O)/C=C/C(=C/C(=O)O)/C)(C)C

InChI:
InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+

InChIKey:
ZGHRCSAIMSBFLK-UMCKCUICSA-N

DeepSMILES:
OCC=CC=O)CCC6O)/C=C/C=C/C=O)O)))/C)))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 2.782

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Chemical structure download