Summary

IMPPAT Phytochemical identifier: IMPHY008405

Phytochemical name: 3,5-Dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione

Synonymous chemical names:
juzunol

External chemical identifiers:
CID:12304766, ChEMBL:CHEMBL485657, ZINC:ZINC000014811228, SureChEMBL:SCHEMBL16226815

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Chemical structure information

SMILES:
COc1c2C(=O)c3cccc(c3C(=O)c2cc(c1CO)O)O

InChI:
InChI=1S/C16H12O6/c1-22-16-9(6-17)11(19)5-8-13(16)14(20)7-3-2-4-10(18)12(7)15(8)21/h2-5,17-19H,6H2,1H3

InChIKey:
IUOYPUBCUGWNGT-UHFFFAOYSA-N

DeepSMILES:
COccC=O)cccccc6C=O)c%10ccc%14CO)))O))))))O

Functional groups:
CO, 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: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.484

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Chemical structure download