S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE
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Identification
- Generic Name
- S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE
- DrugBank Accession Number
- DB04702
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 330.275
Monoisotopic: 330.045582086 - Chemical Formula
- C10H20O6P2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPrenyltransferase Not Available Streptomyces sp. (strain CL190) - 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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Monoterpenoids
- Direct Parent
- Acyclic monoterpenoids
- Alternative Parents
- Organic phosphoric acids and derivatives / Sulfenyl compounds / Organothiophosphorus compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Acyclic monoterpenoid / Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic phosphoric acid derivative / Organosulfur compound / Organothiophosphorus compound / Sulfenyl compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AKIXWSDUEPPMKM-JXMROGBWSA-N
- InChI
- InChI=1S/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
- IUPAC Name
- [({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl}(hydroxy)phosphoryl)oxy]phosphonic acid
- SMILES
- [H]\C(CSP(O)(=O)OP(O)(O)=O)=C(\C)CCC=C(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288476
- PubChem Substance
- 46507778
- ChemSpider
- 4450653
- ChEMBL
- CHEMBL1233134
- PDBe Ligand
- GST
- PDB Entries
- 1zb6 / 1zdw / 3sdu / 3v1v / 3vc1 / 4lls / 4od5 / 5kcq / 5kcy / 5kd0 … show 13 more
Clinical Trials
- Clinical Trials
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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 1.4 mg/mL ALOGPS logP 1.59 ALOGPS logP 2.45 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 2.03 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.06 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 79.43 m3·mol-1 Chemaxon Polarizability 31.15 Å3 Chemaxon Number of Rings 0 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 - 0.6707 Blood Brain Barrier + 0.7849 Caco-2 permeable - 0.5989 P-glycoprotein substrate Substrate 0.5222 P-glycoprotein inhibitor I Non-inhibitor 0.7409 P-glycoprotein inhibitor II Non-inhibitor 0.7184 Renal organic cation transporter Non-inhibitor 0.9272 CYP450 2C9 substrate Non-substrate 0.7724 CYP450 2D6 substrate Non-substrate 0.8188 CYP450 3A4 substrate Non-substrate 0.5454 CYP450 1A2 substrate Non-inhibitor 0.7732 CYP450 2C9 inhibitor Non-inhibitor 0.7454 CYP450 2D6 inhibitor Non-inhibitor 0.8731 CYP450 2C19 inhibitor Non-inhibitor 0.7273 CYP450 3A4 inhibitor Non-inhibitor 0.8392 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8597 Ames test Non AMES toxic 0.7158 Carcinogenicity Non-carcinogens 0.5926 Biodegradation Ready biodegradable 0.7134 Rat acute toxicity 2.7904 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7679 hERG inhibition (predictor II) Non-inhibitor 0.84
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014j-9531000000-95e4fe2e3e264490b516 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0129000000-2bf800f4bffedd7bbfae Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-d6c67177682137a543a5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-2930000000-07302bf16e432b2c8069 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9507000000-6aa0af61bee2c3588b34 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-066u-9600000000-dee9d5fe849eab4135a7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-f06c76fd42524853c864 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]- 153.94853 predictedDeepCCS 1.0 (2019) [M+H]+ 156.30653 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.81831 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPrenyltransferase
- Kind
- Protein
- Organism
- Streptomyces sp. (strain CL190)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- metal ion binding
- Gene Name
- Not Available
- Uniprot ID
- Q4R2T2
- Uniprot Name
- Prenyltransferase
- Molecular Weight
- 33743.98 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 September 11, 2007 17:49 / Updated at June 12, 2020 16:52