Summary

IMPPAT Phytochemical identifier: IMPHY007829

Phytochemical name: Omega-hydroxyemodin

Synonymous chemical names:
citreorosein

External chemical identifiers:
CID:361512, ChEMBL:CHEMBL290932, ChEBI:81348, ZINC:ZINC000005812872, FDASRS:O2H2Z421AP, SureChEMBL:SCHEMBL18048123, MolPort-019-931-672

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Chemical structure information

SMILES:
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O

InChI:
InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2

InChIKey:
YQHZABGPIPECSQ-UHFFFAOYSA-N

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

Functional groups:
CO, 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: 1.493

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Chemical structure download