Summary

IMPPAT Phytochemical identifier: IMPHY003467

Phytochemical name: Dithymoquinone

Synonymous chemical names:
dithymoquinone, nigellone

External chemical identifiers:
CID:398941

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Chemical structure information

SMILES:
CC(C1=CC(=O)C2(C(C1=O)C1(C2C(=O)C(=CC1=O)C(C)C)C)C)C

InChI:
InChI=1S/C20H24O4/c1-9(2)11-7-13(21)19(5)17(15(11)23)20(6)14(22)8-12(10(3)4)16(24)18(19)20/h7-10,17-18H,1-6H3

InChIKey:
FPRGRROJPRIHJP-UHFFFAOYSA-N

DeepSMILES:
CCC=CC=O)CCC6=O))CC4C=O)C=CC6=O)))CC)C)))))C)))C)))))C

Functional groups:
CC1=CC(=O)CCC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C2C1C1C(=O)C=CC(=O)C21

Scaffold Graph/Node level:
OC1CCC(O)C2C1C1C(O)CCC(O)C21

Scaffold Graph level:
CC1CCC(C)C2C1C1C(C)CCC(C)C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abeoabietane diterpenoids

NP-Likeness score: 0.879

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Chemical structure download