Summary

IMPPAT Phytochemical identifier: IMPHY007947

Phytochemical name: Diosindigo B

Synonymous chemical names:
diosindigo b

External chemical identifiers:
CID:11200524, ZINC:ZINC000015121605, SureChEMBL:SCHEMBL11919735

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Chemical structure information

SMILES:
COC1=C/C(=C2/C=C(OC)c3c(C2=O)cc(cc3O)C)/C(=O)c2c1c(O)cc(c2)C

InChI:
InChI=1S/C24H20O6/c1-11-5-15-21(17(25)7-11)19(29-3)9-13(23(15)27)14-10-20(30-4)22-16(24(14)28)6-12(2)8-18(22)26/h5-10,25-26H,1-4H3/b14-13+

InChIKey:
HVSMANGMDQFHLH-BUHFOSPRSA-N

DeepSMILES:
COC=C/C=C/C=COC))ccC/6=O))cccc6O)))C))))))))/C=O)cc6cO)ccc6)C

Functional groups:
COC1=C/C(=C2/C=C(OC)ccC2=O)C(=O)cc1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=C2C=Cc3ccccc3C2=O)C=Cc2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2CCC1C1CCC2CCCCC2C1O

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthols and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Bisnaphthalenes

NP-Likeness score: 0.867

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Chemical structure download