Summary

IMPPAT Phytochemical identifier: IMPHY013565

Phytochemical name: 1,3,5,8-Tetrahydroxy-2-methylanthracene-9,10-dione

Synonymous chemical names:
1,3,5,8-tetrahydroxy-2-methylanthraquinone

External chemical identifiers:
CID:91664814, ZINC:ZINC000014760877

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Chemical structure information

SMILES:
Oc1cc2c(c(c1C)O)C(=O)c1c(C2=O)c(O)ccc1O

InChI:
InChI=1S/C15H10O6/c1-5-9(18)4-6-10(13(5)19)15(21)12-8(17)3-2-7(16)11(12)14(6)20/h2-4,16-19H,1H3

InChIKey:
PPPZPUPPGQRSKR-UHFFFAOYSA-N

DeepSMILES:
Occcccc6C))O))C=O)ccC6=O))cO)ccc6O

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: 1.536

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Chemical structure download