Summary

IMPPAT Phytochemical identifier: IMPHY004482

Phytochemical name: 1,3,6-Trihydroxy-2-methylanthracene-9,10-dione

Synonymous chemical names:
2-methyl-1,3,6-trihydroxy-9,10-anthraquinone

External chemical identifiers:
CID:5319801, ChEMBL:CHEMBL251491, ChEBI:69519, ZINC:ZINC000014814150, SureChEMBL:SCHEMBL22719980, MolPort-035-706-532

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Chemical structure information

SMILES:
Oc1ccc2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)C

InChI:
InChI=1S/C15H10O5/c1-6-11(17)5-10-12(13(6)18)15(20)8-3-2-7(16)4-9(8)14(10)19/h2-5,16-18H,1H3

InChIKey:
JKJVBHYKKRDSPP-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)C=O)ccC6=O))cO)ccc6)O))C

Functional groups:
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: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.668

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Chemical structure download