(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
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Identification
- Generic Name
- (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
- DrugBank Accession Number
- DB07703
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 296.4018
Monoisotopic: 296.198759384 - Chemical Formula
- C17H28O4
- 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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Macrolides and analogues
- Sub Class
- Not Available
- Direct Parent
- Macrolides and analogues
- Alternative Parents
- Secondary alcohols / Lactones / Cyclic ketones / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic ketone / Hydrocarbon derivative / Ketone / Lactone / Macrolide
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- macrolide (CHEBI:29461) / Macrolides and lactone polyketides (C11993) / Macrolides and lactone polyketides (LMPK04000034)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NZUJVBSYQXETNF-PQWITYJESA-N
- InChI
- InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1
- IUPAC Name
- (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
- SMILES
- [H][C@@]1(C)C[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@]([H])(C)\C=C\C1=O
References
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 0.245 mg/mL ALOGPS logP 2.6 ALOGPS logP 3.6 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 14.45 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.6 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 82.8 m3·mol-1 Chemaxon Polarizability 33.24 Å3 Chemaxon Number of Rings 1 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 + 0.9913 Blood Brain Barrier + 0.9566 Caco-2 permeable + 0.5795 P-glycoprotein substrate Non-substrate 0.5501 P-glycoprotein inhibitor I Non-inhibitor 0.5562 P-glycoprotein inhibitor II Non-inhibitor 0.6881 Renal organic cation transporter Non-inhibitor 0.9489 CYP450 2C9 substrate Non-substrate 0.8243 CYP450 2D6 substrate Non-substrate 0.8635 CYP450 3A4 substrate Non-substrate 0.5628 CYP450 1A2 substrate Non-inhibitor 0.8676 CYP450 2C9 inhibitor Non-inhibitor 0.9142 CYP450 2D6 inhibitor Non-inhibitor 0.9592 CYP450 2C19 inhibitor Non-inhibitor 0.8794 CYP450 3A4 inhibitor Non-inhibitor 0.7577 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9708 Ames test Non AMES toxic 0.6641 Carcinogenicity Non-carcinogens 0.8533 Biodegradation Not ready biodegradable 0.8281 Rat acute toxicity 2.5797 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9605 hERG inhibition (predictor II) Non-inhibitor 0.9687
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0059-2090000000-546d8c0c5dee18131312 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-dffd60f33337e9a3196e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-6140eddd00a8487635aa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-c22ec62d4692ea753665 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002b-0090000000-1422f0e6c4d3caa07caa Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ta-0090000000-32faf2d75206458be5db Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-4dfd2be5692ddabfe4d5 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]- 177.8397658 predictedDarkChem Lite v0.1.0 [M-H]- 174.39348 predictedDeepCCS 1.0 (2019) [M+H]+ 177.8177658 predictedDarkChem Lite v0.1.0 [M+H]+ 176.21837 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.7357658 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.8242 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 21:25 / Updated at June 12, 2020 16:52