Summary

IMPPAT Phytochemical identifier: IMPHY010871

Phytochemical name: Toddacoumaquinone

Synonymous chemical names:
toddacoumaquinone

External chemical identifiers:
CID:10046907, ChEMBL:CHEMBL3236000, MolPort-044-754-148

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Chemical structure information

SMILES:
COC1=CC(=O)c2c(C1=O)c(cc(c2)C)c1c(OC)cc(c2c1oc(=O)cc2)OC

InChI:
InChI=1S/C23H18O7/c1-11-7-13-15(24)9-18(29-4)22(26)20(13)14(8-11)21-17(28-3)10-16(27-2)12-5-6-19(25)30-23(12)21/h5-10H,1-4H3

InChIKey:
SQTLGMZYHSFVGI-UHFFFAOYSA-N

DeepSMILES:
COC=CC=O)ccC6=O))cccc6)C)))ccOC))cccc6oc=O)cc6))))))OC

Functional groups:
COC1=CC(=O)ccC1=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2c1cccc2-c1cccc2ccc(=O)oc12

Scaffold Graph/Node level:
OC1CCC2CCCC(C3CCCC4C(O)CCC(O)C43)C2O1

Scaffold Graph level:
CC1CCC2CCCC(C3CCCC4C(C)CCC(C)C43)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Naphthalenes, Coumarins

NP Classifier Class: Naphthoquinones, Simple coumarins

NP-Likeness score: 1.377

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Chemical structure download