Summary

IMPPAT Phytochemical identifier: IMPHY008004

Phytochemical name: Dtxsid60996152

Synonymous chemical names:
hibiscoquinone b

External chemical identifiers:
CID:156511

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Chemical structure information

SMILES:
CC(C1=CC(=O)C(=O)c2c1cc(C)c(c2O)O)C

InChI:
InChI=1S/C14H14O4/c1-6(2)8-5-10(15)13(17)11-9(8)4-7(3)12(16)14(11)18/h4-6,16,18H,1-3H3

InChIKey:
VDMDXGNTZWPHEP-UHFFFAOYSA-N

DeepSMILES:
CCC=CC=O)C=O)cc6ccC)cc6O))O))))))))))C

Functional groups:
CC1=CC(=O)C(=O)cc1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2ccccc2C1=O

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1O

Scaffold Graph level:
CC1CCC2CCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.836

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Chemical structure download