13-Acetylphorbol
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Identification
- Generic Name
- 13-Acetylphorbol
- DrugBank Accession Number
- DB04376
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 406.4694
Monoisotopic: 406.199153314 - Chemical Formula
- C22H30O7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProtein kinase C delta type Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Diterpenoids
- Direct Parent
- Phorbol esters
- Alternative Parents
- Tertiary alcohols / Secondary alcohols / Ketones / Cyclic alcohols and derivatives / Carboxylic acid esters / Polyols / Monocarboxylic acids and derivatives / Primary alcohols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic homopolycyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic alcohol / Hydrocarbon derivative / Ketone / Monocarboxylic acid or derivatives / Organic oxide
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- phorbol ester (CHEBI:45127) / Tigliane and ingenane diterpenoids (LMPR0104330003)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SDSVJYOOAPRSDA-RPCQODIISA-N
- 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
- IUPAC Name
- (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl acetate
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 499953
- PubChem Substance
- 46507195
- ChemSpider
- 437370
- ChEBI
- 45127
- ChEMBL
- CHEMBL1235429
- ZINC
- ZINC000013521034
- PDBe Ligand
- PRB
- PDB Entries
- 1ptr
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.44 mg/mL ALOGPS logP 0.63 ALOGPS logP -0.34 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 12.54 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 124.29 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 104.93 m3·mol-1 Chemaxon Polarizability 43.1 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9046 Blood Brain Barrier + 0.633 Caco-2 permeable - 0.6839 P-glycoprotein substrate Substrate 0.7052 P-glycoprotein inhibitor I Non-inhibitor 0.7109 P-glycoprotein inhibitor II Non-inhibitor 0.9293 Renal organic cation transporter Non-inhibitor 0.906 CYP450 2C9 substrate Non-substrate 0.8371 CYP450 2D6 substrate Non-substrate 0.8803 CYP450 3A4 substrate Substrate 0.6857 CYP450 1A2 substrate Non-inhibitor 0.8571 CYP450 2C9 inhibitor Non-inhibitor 0.6084 CYP450 2D6 inhibitor Non-inhibitor 0.9221 CYP450 2C19 inhibitor Non-inhibitor 0.8804 CYP450 3A4 inhibitor Non-inhibitor 0.8718 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8095 Ames test AMES toxic 0.5277 Carcinogenicity Non-carcinogens 0.933 Biodegradation Not ready biodegradable 0.9148 Rat acute toxicity 2.7826 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9958 hERG inhibition (predictor II) Non-inhibitor 0.8528
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0039000000-24724837258e7d3825f5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-f37d0e35114e79fa3b97 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-056s-0009300000-0b6a721b8250874aea9d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052b-1009200000-de819688ac4a177e0192 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02u0-3469100000-3b052ad07c3bd467ac3d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-6029200000-52ab77d6a4f6d12e1286 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.978787 predictedDarkChem Lite v0.1.0 [M-H]- 185.43132 predictedDeepCCS 1.0 (2019) [M+H]+ 204.835787 predictedDarkChem Lite v0.1.0 [M+H]+ 187.25621 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.148587 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.04865 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProtein kinase C delta type
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Calcium-independent, phospholipid- and diacylglycerol (DAG)-dependent serine/threonine-protein kinase that plays contrasting roles in cell death and cell survival by functioning as a pro-apoptotic ...
- Gene Name
- PRKCD
- Uniprot ID
- Q05655
- Uniprot Name
- Protein kinase C delta type
- Molecular Weight
- 77504.445 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52