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Identification
Name13-Acetylphorbol
Accession NumberDB04376  (EXPT02656)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
Categories
CAS numberNot Available
WeightAverage: 406.4694
Monoisotopic: 406.199153314
Chemical FormulaC22H30O7
InChI KeySDSVJYOOAPRSDA-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassPrenol Lipids
SubclassDiterpenes
Direct parentTigliane Diterpenes
Alternative parentsCyclohexanols; Tertiary Alcohols; Ketones; Carboxylic Acid Esters; Polyols; Cyclic Alcohols and Derivatives; Enolates; Primary Alcohols; Ethers; Polyamines
Substituentscyclohexanol; tertiary alcohol; cyclic alcohol; polyol; carboxylic acid ester; secondary alcohol; ketone; primary alcohol; polyamine; ether; carboxylic acid derivative; enolate; alcohol; carbonyl group
Classification descriptionThis compound belongs to the tigliane diterpenes.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.6084
CYP450 2D6 substrate Non-inhibitor 0.9221
CYP450 2C19 substrate Non-inhibitor 0.8804
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.44ALOGPS
logP0.63ALOGPS
logP-0.34ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)12.54ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity104.93 m3·mol-1ChemAxon
Polarizability43.05 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound499953
PubChem Substance46507195
ChemSpider437370
ChEBI45127
ChEMBL
HETPRB
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Protein kinase C delta type

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Protein kinase C delta type Q05655 Details

References:

  1. 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. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24