Summary

IMPPAT Phytochemical identifier: IMPHY001478

Phytochemical name: Munjistin

Synonymous chemical names:
munjistin, munjistin (xanthopurpurin-2-carboxylic acid)

External chemical identifiers:
CID:160476, ZINC:ZINC000006117131, SureChEMBL:SCHEMBL6548219

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Chemical structure information

SMILES:
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O

InChI:
InChI=1S/C15H8O6/c16-9-5-8-10(14(19)11(9)15(20)21)13(18)7-4-2-1-3-6(7)12(8)17/h1-5,16,19H,(H,20,21)

InChIKey:
PLDISGVCDWLKQC-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C=O)cc%10cO)ccc6)O))C=O)O

Functional groups:
cC(=O)O, cC(c)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthracenecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.217

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Chemical structure download