Summary

IMPPAT Phytochemical identifier: IMPHY004497

Phytochemical name: 1,4-Dihydroxy-6,7-dimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid

Synonymous chemical names:
fistulic acid

External chemical identifiers:
CID:53438729, ZINC:ZINC000013484845

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)C(=O)c1c(C2=O)c(O)c(c(c1O)C)C(=O)O

InChI:
InChI=1S/C18H14O8/c1-6-11(18(23)24)17(22)13-12(14(6)19)15(20)7-4-9(25-2)10(26-3)5-8(7)16(13)21/h4-5,19,22H,1-3H3,(H,23,24)

InChIKey:
YPTILGBPXYYBCV-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))C=O)ccC6=O))cO)ccc6O))C))C=O)O

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

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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: 1.003

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Chemical structure download