Summary

IMPPAT Phytochemical identifier: IMPHY008462

Phytochemical name: Isodiospyrin

Synonymous chemical names:
isodiospyrin

External chemical identifiers:
CID:99298, ChEMBL:CHEMBL1992900, ChEBI:6002, ZINC:ZINC000000899329, MolPort-035-706-163

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Chemical structure information

SMILES:
O=C1C=CC(=O)c2c1cc(C)c(c2O)c1c(C)cc(c2c1C(=O)C=CC2=O)O

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

InChIKey:
OEEOHKZVBKYMBA-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC=O)cc6ccC)cc6O))ccC)cccc6C=O)C=CC6=O)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2cc(-c3cccc4c3C(=O)C=CC4=O)ccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CC(C3CCCC4C(O)CCC(O)C43)CCC12

Scaffold Graph level:
CC1CCC(C)C2CC(C3CCCC4C(C)CCC(C)C43)CCC12

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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: 1.321

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Chemical structure download