Details of the Drug

General Information of Drug (ID: DMKH0OC)

Drug Name
12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin
Synonyms CHEMBL251695; CHEBI:68038; 12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin; BDBM50226460
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) 402.6
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H38O4
IUPAC Name
(5aS,5bR,7aR,8R,11aR,11bR,13R,13aS,13bR)-13-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
Canonical SMILES
C[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CC=C5[C@@H]4COC5=O)C)O)C)C)CO
InChI
InChI=1S/C25H38O4/c1-22(14-26)9-5-10-23(2)17(22)8-11-24(3)18-7-6-15-16(13-29-21(15)28)25(18,4)20(27)12-19(23)24/h6,16-20,26-27H,5,7-14H2,1-4H3/t16-,17-,18-,19+,20+,22-,23-,24-,25+/m0/s1
InChIKey
LXWMXTKOJPFGPW-NFXGRNOLSA-N
Cross-matching ID
PubChem CID
24178658
ChEBI ID
CHEBI:68038
CAS Number
957131-96-3
TTD ID
D01GUG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Farnesoid X-activated receptor (FXR) TTS4UGC NR1H4_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
Farnesoid X-activated receptor (FXR) DTT NR1H4 5.72E-01 0.39 1.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Scalarane sesterterpenes from a marine sponge of the genus Spongia and their FXR antagonistic activity. J Nat Prod. 2007 Nov;70(11):1691-5.