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]
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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

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]

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Drug Off-Target (DOT)

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.
3	Phorboid 20-homovanillates induce apoptosis through a VR1-independent mechanism. Chem Biol. 2000 Jul;7(7):483-92. doi: 10.1016/s1074-5521(00)00132-0.