Details of the Drug

General Information of Drug (ID: DMWVZFK)

Drug Name
PPAHV
Synonyms phorbol-12-phenylacetate-13-acetate-20-homovanillate
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): 3 Molecular Weight (mw) 688.8
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C39H44O11
IUPAC Name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate
Canonical SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)COC(=O)CC5=CC(=C(C=C5)O)OC)O)C)O)OC(=O)C)OC(=O)CC6=CC=CC=C6
InChI
InChI=1S/C39H44O11/c1-21-14-30-37(45,34(21)44)19-26(20-48-31(42)18-25-12-13-28(41)29(16-25)47-6)15-27-33-36(4,5)39(33,50-23(3)40)35(22(2)38(27,30)46)49-32(43)17-24-10-8-7-9-11-24/h7-16,22,27,30,33,35,41,45-46H,17-20H2,1-6H3/t22-,27+,30-,33-,35-,37-,38-,39-/m1/s1
InChIKey
OGRGWTXWAZBJKF-JXWJAAHMSA-N
Cross-matching ID
PubChem CID
3035862
ChEBI ID
CHEMBL104647
CAS Number
175796-50-6
TTD ID
D06CDW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transient receptor potential cation channel V1 (TRPV1) TTMI6F5 TRPV1_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: 2490).
2 Pharmacological differences between the human and rat vanilloid receptor 1 (VR1). Br J Pharmacol. 2001 Mar;132(5):1084-94.