Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000818

Phytochemical name: Emodin

Synonymous chemical names:
rheum-emodin, Emodol, emodol, frangula emodin, Rheum-emodin, Emodin, emodin, archin(emodin), Frangula emodin

External chemical identifiers:
CID:CID_3220, ChEMBL:CHEMBL289277, ChEBI:CHEBI:42223, ZINC:ZINC000003824868, FDASRS:KA46RNI6HN, SureChEMBL:SCHEMBL177689, MolPort-000-165-354

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Chemical structure information

SMILES:
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O

InChI:
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

InChIKey:
RHMXXJGYXNZAPX-UHFFFAOYSA-N

DeepSMILES:
CcccO)ccc6)C=O)ccC6=O))cO)ccc6)O

Functional groups:
cO, cC(=O)c

Link to spectral information:
MSBNK-HBM4EU-HB003782, MSBNK-HBM4EU-HB003296, MSBNK-HBM4EU-HB003297, MSBNK-HBM4EU-HB003298, MSBNK-HBM4EU-HB003780, MSBNK-HBM4EU-HB003781, MSBNK-HBM4EU-HB004095, MSBNK-Washington_State_Univ-BML81157, MSBNK-HBM4EU-HB004097, MSBNK-MetaboLights-ML003851, MSBNK-Washington_State_Univ-BML81155, MSBNK-Washington_State_Univ-BML81156, MSBNK-HBM4EU-HB003295, MSBNK-Washington_State_Univ-BML81158, MSBNK-HBM4EU-HB004096, MSBNK-HBM4EU-HB003294, MSBNK-HBM4EU-HB003293, MSBNK-Fiocruz-FIO00066, MSBNK-AAFC-AC000130, MSBNK-AAFC-AC000132, MSBNK-AAFC-AC000133, MSBNK-AAFC-AC000134, MSBNK-Fiocruz-FIO00057, MSBNK-Fiocruz-FIO00058, MSBNK-AAFC-AC000131, MSBNK-Fiocruz-FIO00060, MSBNK-Fiocruz-FIO00061, MSBNK-Fiocruz-FIO00062, MSBNK-Fiocruz-FIO00063, MSBNK-Fiocruz-FIO00064, MSBNK-Fiocruz-FIO00065, MSBNK-Fiocruz-FIO00059

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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: 1.194

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Chemical structure download