[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID
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Identification
- Generic Name
- [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID
- DrugBank Accession Number
- DB08759
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 266.2711
Monoisotopic: 266.128310358 - Chemical Formula
- C11H23O5P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UType I polyketide synthase PikAIV Not Available Streptomyces venezuelae - 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 beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Beta-hydroxy ketones
- Alternative Parents
- Secondary alcohols / Primary alcohols / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic acyclic compound / Beta-hydroxy ketone / Hydrocarbon derivative / Organic oxide / Organophosphorus compound / Organopnictogen compound / Primary alcohol / Secondary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OMENZZONRIXNPG-HJGDQZAQSA-N
- InChI
- InChI=1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1
- IUPAC Name
- [(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphinic acid
- SMILES
- [H][C@](C)(CO)C[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)C[P@@]([H])(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937177
- PubChem Substance
- 99445230
- ChemSpider
- 25057989
- ZINC
- ZINC000053683337
- PDBe Ligand
- YML
- PDB Entries
- 2hfj
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 4.31 mg/mL ALOGPS logP -0.21 ALOGPS logP 0.017 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 2.09 Chemaxon pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 65.33 m3·mol-1 Chemaxon Polarizability 26.85 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 + 0.7385 Blood Brain Barrier + 0.914 Caco-2 permeable - 0.6097 P-glycoprotein substrate Non-substrate 0.6394 P-glycoprotein inhibitor I Non-inhibitor 0.8907 P-glycoprotein inhibitor II Non-inhibitor 0.9524 Renal organic cation transporter Non-inhibitor 0.9372 CYP450 2C9 substrate Non-substrate 0.8009 CYP450 2D6 substrate Non-substrate 0.8313 CYP450 3A4 substrate Non-substrate 0.5899 CYP450 1A2 substrate Non-inhibitor 0.8614 CYP450 2C9 inhibitor Non-inhibitor 0.8807 CYP450 2D6 inhibitor Non-inhibitor 0.8968 CYP450 2C19 inhibitor Non-inhibitor 0.852 CYP450 3A4 inhibitor Non-inhibitor 0.6425 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9818 Ames test Non AMES toxic 0.7057 Carcinogenicity Carcinogens 0.5936 Biodegradation Not ready biodegradable 0.6096 Rat acute toxicity 2.0982 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9385 hERG inhibition (predictor II) Non-inhibitor 0.8847
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-2910000000-e69f3a818e7d35236256 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00u2-0960000000-f42278a72d0904dafda4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0190000000-272862216f308d7497db Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-8930000000-4c412a4437fa585044df Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002v-1910000000-1e195fd7938bf6c96ecb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9200000000-6a39f5db0ab96b9eb5b2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9200000000-39de96194d69ebd9d0ee 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]- 155.0533 predictedDeepCCS 1.0 (2019) [M+H]+ 157.44884 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.36137 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsType I polyketide synthase PikAIV
- Kind
- Protein
- Organism
- Streptomyces venezuelae
- Pharmacological action
- Unknown
- General Function
- Transferase activity
- Specific Function
- Not Available
- Gene Name
- pikAIV
- Uniprot ID
- Q9ZGI2
- Uniprot Name
- Type I polyketide synthase PikAIV
- Molecular Weight
- 141912.755 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 15, 2010 21:34 / Updated at June 12, 2020 16:52