Summary

IMPPAT Phytochemical identifier: IMPHY001218

Phytochemical name: Thymoquinone

Synonymous chemical names:
th ymoquinone, thymoquinone

External chemical identifiers:
CID:10281, ChEMBL:CHEMBL1672002, ChEBI:113532, ZINC:ZINC000000164367, FDASRS:O60IE26NUF, SureChEMBL:SCHEMBL542535, MolPort-001-779-768

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Chemical structure information

SMILES:
CC(C1=CC(=O)C(=CC1=O)C)C

InChI:
InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

InChIKey:
KEQHJBNSCLWCAE-UHFFFAOYSA-N

DeepSMILES:
CCC=CC=O)C=CC6=O)))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C=C1

Scaffold Graph/Node level:
OC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 1.552

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Covalent inhibitor information

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Chemical structure download