General Information of Drug (ID: DMRP03X)

Drug Name
1,3,8-Trihydroxy-6-methyl-10H-anthracen-9-one
Synonyms
Emodin anthrone; Emodinanthrone; 491-60-1; 1,3,8-Trihydroxy-6-methylanthrone; 1,3,8-Trihydroxy-6-methyl-10H-anthracen-9-one; UNII-77C500W1A2; 2,4,5-trihydroxy-7-methylanthracen-10(9H)-one; CHEMBL122192; 77C500W1A2; 1,6,8-trihydroxy-3-methyl-10-hydroanthracen-9-one; 9(10H)-Anthracenone, 1,3,8-trihydroxy-6-methyl-; Emodinanthranol; Emodinol; Protophyscihydrone; Frangulaemodinanthrone; Frangulaemodinanthranol; Frangula emodin anthrone; AC1L3UZ6; SCHEMBL6046328; DTXSID80197684; LAJSXCAVRQXZIO-UHFFFAOYSA-N; ZINC6070245; BCP29231
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 256.25
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H12O4
IUPAC Name
1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O
InChI
InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3
InChIKey
LAJSXCAVRQXZIO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122635
ChEBI ID
CHEBI:150013
CAS Number
491-60-1
TTD ID
D00BSX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 5-lipoxygenase (5-LOX) TT2J34L LOX5_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 4.15E-01 -0.06 -0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Simple analogues of anthralin: unusual specificity of structure and antiproliferative activity. J Med Chem. 1997 Nov 7;40(23):3773-80.