Summary

IMPPAT Phytochemical identifier: IMPHY005315

Phytochemical name: 1,4-Dihydroxy-2-ethoxymethylanthraquinone

Synonymous chemical names:
1,4-dihydroxy-2-ethoxymethylanthraquinone, 14-dihydroxy-2-ethoxymethylanthraquinone, christofin

External chemical identifiers:
CID:191290

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Chemical structure information

SMILES:
CCOCc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1

InChI:
InChI=1S/C17H14O5/c1-2-22-8-9-7-12(18)13-14(15(9)19)17(21)11-6-4-3-5-10(11)16(13)20/h3-7,18-19H,2,8H2,1H3

InChIKey:
JVDQQOAWDDMGCE-UHFFFAOYSA-N

DeepSMILES:
CCOCcccO)ccc6O))C=O)ccC6=O))cccc6

Functional groups:
COC, 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: 0.839

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Chemical structure download