Summary

IMPPAT Phytochemical identifier: IMPHY014002

Phytochemical name: 2,3-Naphthalenedione, 1,4-dihydro-1,1,4,4-tetramethyl-

Synonymous chemical names:
(1,1,4,4-tetramethyl-2,3-tetralindione)

External chemical identifiers:
CID:589501, SureChEMBL:SCHEMBL10758620

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Chemical structure information

SMILES:
O=C1C(=O)C(C)(C)c2c(C1(C)C)cccc2

InChI:
InChI=1S/C14H16O2/c1-13(2)9-7-5-6-8-10(9)14(3,4)12(16)11(13)15/h5-8H,1-4H3

InChIKey:
MJHPJDOKQOLLMJ-UHFFFAOYSA-N

DeepSMILES:
O=CC=O)CC)C)ccC6C)C))cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cc2ccccc2CC1=O

Scaffold Graph/Node level:
OC1CC2CCCCC2CC1O

Scaffold Graph level:
CC1CC2CCCCC2CC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Tetralins

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Cyclic polyketides, Diterpenoids

NP Classifier Class: Podocarpane diterpenoids, Simple cyclic polyketides

NP-Likeness score: 0.591

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Chemical structure download