Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015147

Phytochemical name: 1,4-Dihydroxy-2-carboethoxyanthraquinone

Synonymous chemical names:
1,4-Dihydroxy-2-carboethoxyanthraquinone

External chemical identifiers:
CID:CID_129670275

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Chemical structure information

SMILES:
CCOC(=O)c1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1

InChI:
InChI=1S/C17H12O6/c1-2-23-17(22)10-7-11(18)12-13(16(10)21)15(20)9-6-4-3-5-8(9)14(12)19/h3-7,18,21H,2H2,1H3

InChIKey:
QAOZGAHPBXKQQI-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)cccO)ccc6O))C=O)ccC6=O))cccc6

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

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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: 0.628

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Chemical structure download