Summary

IMPPAT Phytochemical identifier: IMPHY002828

Phytochemical name: (2,2'-Binaphthalene)-5,5',8,8'-tetrone, 1,1'-dihydroxy-6,6'-dimethyl-

Synonymous chemical names:
elliptinone

External chemical identifiers:
CID:146680, ChEMBL:CHEMBL2023568

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Chemical structure information

SMILES:
O=C1C=C(C)C(=O)c2c1c(O)c(cc2)c1ccc2c(c1O)C(=O)C=C(C2=O)C

InChI:
InChI=1S/C22H14O6/c1-9-7-15(23)17-13(19(9)25)5-3-11(21(17)27)12-4-6-14-18(22(12)28)16(24)8-10(2)20(14)26/h3-8,27-28H,1-2H3

InChIKey:
TXVAHWOABLOYCD-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)C=O)cc6cO)ccc6))cccccc6O))C=O)C=CC6=O))C

Functional groups:
CC1=CC(=O)ccC1=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2cc(-c3ccc4c(c3)C(=O)C=CC4=O)ccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CC(C3CCC4C(O)CCC(O)C4C3)CCC12

Scaffold Graph level:
CC1CCC(C)C2CC(C3CCC4C(C)CCC(C)C4C3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Bisnaphthalenes, Naphthoquinones

NP-Likeness score: 0.99

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Chemical structure download