Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002097

Phytochemical name: Anthraquinone

Synonymous chemical names:
anthraquinones, anthraquinone

External chemical identifiers:
CID:CID_6780, ChEMBL:CHEMBL55659, ChEBI:CHEBI:40448, ZINC:ZINC000003847491, FDASRS:030MS0JBDO, SureChEMBL:SCHEMBL14943, MolPort-001-783-170

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Chemical structure information

SMILES:
O=C1c2ccccc2C(=O)c2c1cccc2

InChI:
InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H

InChIKey:
RZVHIXYEVGDQDX-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C=O)cc%10cccc6

Functional groups:
cC(=O)c

Link to spectral information:
MSBNK-Eawag-EQ01132708, MSBNK-Eawag-EQ01132707, MSBNK-Eawag-EQ01132706, MSBNK-Eawag-EQ01132705, MSBNK-Eawag-EQ01132701, MSBNK-Eawag-EQ01132703, MSBNK-Eawag-EQ01132702, MSBNK-Eawag-EQ01132704

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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: 0.108

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Chemical structure download