13-Acetylphorbol

Status : experimental

Category

Protein Kinase C-delta

Chemical Classification

This compound belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.

Phorbol esters

Organic compounds

Lipids and lipid-like molecules

Prenol lipids

Diterpenoids

Calculated Property

kind Value Source
logP 0.63 ALOGPS
logS -2.5 ALOGPS
Water Solubility 1.44e+00 g/l ALOGPS
logP -0.34 ChemAxon
IUPAC Name (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl acetate ChemAxon
Traditional IUPAC Name phorbol-13-acetate ChemAxon
Molecular Weight 406.4694 ChemAxon
Monoisotopic Weight 406.199153314 ChemAxon
SMILES [H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@]([H])(C)[C@@]([H])(O)[C@@]1(OC(C)=O)C2(C)C ChemAxon
Molecular Formula C22H30O7 ChemAxon
InChI InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1 ChemAxon
InChIKey InChIKey=SDSVJYOOAPRSDA-RPCQODIISA-N ChemAxon
Polar Surface Area (PSA) 124.29 ChemAxon
Refractivity 104.93 ChemAxon
Polarizability 43.05 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 12.54 ChemAxon
pKa (strongest basic) -2.7 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Protein kinase C delta type : in Human