Details of the Drug

General Information of Drug (ID: DMUOLES)

Drug Name
4alpha-PDH
Synonyms 4alpha-phorbol 12,13-dihexanoate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 560.7
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C32H48O8
IUPAC Name
[(1S,2S,6S,10S,11R,13S,14R,15R)-13-hexanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
Canonical SMILES
CCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCCCC)O)C
InChI
InChI=1S/C32H48O8/c1-7-9-11-13-24(34)39-28-20(4)31(38)22(16-21(18-33)17-30(37)23(31)15-19(3)27(30)36)26-29(5,6)32(26,28)40-25(35)14-12-10-8-2/h15-16,20,22-23,26,28,33,37-38H,7-14,17-18H2,1-6H3/t20-,22+,23-,26-,28-,30+,31-,32-/m1/s1
InChIKey
XGPRSRGBAHBMAF-QYSBVNMQSA-N
Cross-matching ID
PubChem CID
42638006
TTD ID
D0J1SX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transient receptor potential cation channel V4 (TRPV4) TTKP2SU TRPV4_HUMAN Activator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4105).
2 Modulation of the transient receptor potential vanilloid channel TRPV4 by 4alpha-phorbol esters: a structure-activity study. J Med Chem. 2009 May 14;52(9):2933-9.