Details of the Drug

General Information of Drug (ID: DM9XOE6)

Drug Name
rawsonol
Synonyms 125111-69-5
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): 3 Molecular Weight (mw) 804.1
Logarithm of the Partition Coefficient (xlogp) 8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C29H24Br4O7
IUPAC Name
6-bromo-4-[[3-bromo-5-[[4-bromo-2,3-dihydroxy-6-(methoxymethyl)phenyl]methyl]-2-hydroxyphenyl]methyl]-3-[(3-bromo-4-hydroxyphenyl)methyl]benzene-1,2-diol
Canonical SMILES
COCC1=CC(=C(C(=C1CC2=CC(=C(C(=C2)Br)O)CC3=CC(=C(C(=C3CC4=CC(=C(C=C4)O)Br)O)O)Br)O)O)Br
InChI
InChI=1S/C29H24Br4O7/c1-40-12-17-11-23(33)29(39)27(37)19(17)6-14-4-16(25(35)21(31)8-14)9-15-10-22(32)28(38)26(36)18(15)5-13-2-3-24(34)20(30)7-13/h2-4,7-8,10-11,34-39H,5-6,9,12H2,1H3
InChIKey
KCFBHVMAGOSSRA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
180306
CAS Number
125111-69-5
TTD ID
D0Y6DJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
HMG-CoA reductase (HMGCR) TTPADOQ HMDH_HUMAN Modulator [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
HMG-CoA reductase (HMGCR) DTT HMGCR 1.01E-05 0.65 1.53
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Bromophenols in Marine Algae and Their Bioactivities