Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008572

Phytochemical name: Digitolutein

Synonymous chemical names:
digitolutein, 1-methoxy-2-hydroxy-3-methyl-anthraquinone

External chemical identifiers:
CID:CID_160475, ZINC:ZINC000006070310, SureChEMBL:SCHEMBL6361693, MolPort-019-998-484

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Chemical structure information

SMILES:
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1O)C

InChI:
InChI=1S/C16H12O4/c1-8-7-11-12(16(20-2)13(8)17)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3

InChIKey:
WCRMDMYSQWZTSF-UHFFFAOYSA-N

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

Functional groups:
cOC, cC(=O)c, 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: 1.111

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Chemical structure download