Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015547

Phytochemical name: 1,4,5-Trihydroxy-2-methoxy-7-methylanthracene-9,10-dione

Synonymous chemical names:
xanthorin, Xanthorin

External chemical identifiers:
CID:CID_12444971, ChEBI:CHEBI:144252, ZINC:ZINC000014760819, MolPort-035-705-749

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)cc(c1)C

InChI:
InChI=1S/C16H12O6/c1-6-3-7-11(8(17)4-6)16(21)12-9(18)5-10(22-2)15(20)13(12)14(7)19/h3-5,17-18,20H,1-2H3

InChIKey:
GLLRIXZGBQOFLM-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6O))C=O)ccC6=O))cO)ccc6)C

Functional groups:
cOC, 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: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.375

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Chemical structure download