Summary

IMPPAT Phytochemical identifier: IMPHY003529

Phytochemical name: 3,3'-Bisjuglone

Synonymous chemical names:
3,3'-bisjuglone

External chemical identifiers:
CID:329584, ZINC:ZINC000001570586

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Chemical structure information

SMILES:
O=C1C=C(C(=O)c2c1cccc2O)C1=CC(=O)c2c(C1=O)c(O)ccc2

InChI:
InChI=1S/C20H10O6/c21-13-5-1-3-9-15(23)7-11(19(25)17(9)13)12-8-16(24)10-4-2-6-14(22)18(10)20(12)26/h1-8,21-22H

InChIKey:
YSWLZVWSHJYBPI-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC=O)cc6cccc6O))))))))C=CC=O)ccC6=O))cO)ccc6

Functional groups:
O=C1C=C(C2=CC(=O)ccC2=O)C(=O)cc1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2=CC(=O)c3ccccc3C2=O)C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CC(O)C3CCCCC3C2O)C(O)C2CCCCC12

Scaffold Graph level:
CC1CC(C2CC(C)C3CCCCC3C2C)C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 0.991

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Chemical structure download