Summary

IMPPAT Phytochemical identifier: IMPHY004838

Phytochemical name: Pseudopurpurin

Synonymous chemical names:
pseudopurpurin, pseudopurpurin(purpurin-3-carboxylic acid)

External chemical identifiers:
CID:442765, ChEBI:8608, SureChEMBL:SCHEMBL5075855

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Chemical structure information

SMILES:
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2O)O)C(=O)O

InChI:
InChI=1S/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22)

InChIKey:
OOKBSCGBRWBGFL-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C=O)cc%10cO)ccc6O))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: 0.971

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Chemical structure download