Identification
- Generic Name
- Carboxyatractyloside
- DrugBank Accession Number
- DB02426
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Carboxyatractyloside (DB02426)
- Weight
- Average: 786.816
Monoisotopic: 786.20747067 - Chemical Formula
- C31H46O19S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UADP/ATP translocase 1 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.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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Terpene glycosides
- Direct Parent
- Diterpene glycosides
- Alternative Parents
- Kaurane diterpenoids / Saccharolipids / Fatty acyl glycosides of mono- and disaccharides / O-glycosyl compounds / Monosaccharide sulfates / Tricarboxylic acids and derivatives / Fatty acid esters / Alkyl sulfates / Sulfuric acid monoesters / Oxanes show 11 more
- Substituents
- Acetal / Alcohol / Aliphatic heteropolycyclic compound / Alkyl hydroperoxide / Alkyl sulfate / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Cyclic alcohol show 27 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- SNP1XL23E6
- CAS number
- 33286-30-5
- InChI Key
- CYBVQIBJEFQVPD-GWDNDVLHSA-N
- InChI
- InChI=1S/C31H46O19S2/c1-14(2)9-21(32)48-24-23(50-52(42,43)44)22(49-51(39,40)41)18(13-45-38)47-26(24)46-17-11-29(4)19-6-5-16-10-30(19,25(33)15(16)3)8-7-20(29)31(12-17,27(34)35)28(36)37/h14,16-20,22-26,33,38H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44)/t16-,17-,18+,19-,20-,22+,23+,24-,25+,26+,29-,30-/m1/s1
- IUPAC Name
- (1R,4R,7R,9R,10R,13R,15S)-7-{[(2S,3R,4R,5S,6S)-6-(hydroperoxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid
- SMILES
- CC(C)CC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@]3(C)[C@H]4CC[C@@H]5C[C@@]4(CC[C@H]3C(C2)(C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@@H](COO)[C@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46936378
- PubChem Substance
- 46505904
- ChemSpider
- 26329724
- ZINC
- ZINC000096006053
- PDBe Ligand
- CXT
- Wikipedia
- Carboxyatractyloside
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 2.17 mg/mL ALOGPS logP -0.38 ALOGPS logP -1.5 ChemAxon logS -2.6 ALOGPS pKa (Strongest Acidic) -2.3 ChemAxon pKa (Strongest Basic) -0.69 ChemAxon Physiological Charge -4 ChemAxon Hydrogen Acceptor Count 16 ChemAxon Hydrogen Donor Count 6 ChemAxon Polar Surface Area 296.25 Å2 ChemAxon Rotatable Bond Count 14 ChemAxon Refractivity 168.79 m3·mol-1 ChemAxon Polarizability 75.05 Å3 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon Rule of Five No ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6729 Blood Brain Barrier + 0.8116 Caco-2 permeable - 0.663 P-glycoprotein substrate Substrate 0.7666 P-glycoprotein inhibitor I Inhibitor 0.8334 P-glycoprotein inhibitor II Non-inhibitor 0.8965 Renal organic cation transporter Non-inhibitor 0.8597 CYP450 2C9 substrate Non-substrate 0.8639 CYP450 2D6 substrate Non-substrate 0.8248 CYP450 3A4 substrate Substrate 0.6721 CYP450 1A2 substrate Non-inhibitor 0.7302 CYP450 2C9 inhibitor Non-inhibitor 0.7232 CYP450 2D6 inhibitor Non-inhibitor 0.8683 CYP450 2C19 inhibitor Non-inhibitor 0.7042 CYP450 3A4 inhibitor Non-inhibitor 0.8245 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8464 Ames test Non AMES toxic 0.6048 Carcinogenicity Non-carcinogens 0.7699 Biodegradation Not ready biodegradable 0.9679 Rat acute toxicity 2.7066 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8288 hERG inhibition (predictor II) Inhibitor 0.5079
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Adenine transmembrane transporter activity
- Specific Function
- Catalyzes the exchange of cytoplasmic ADP with mitochondrial ATP across the mitochondrial inner membrane.
- Gene Name
- SLC25A4
- Uniprot ID
- P12235
- Uniprot Name
- ADP/ATP translocase 1
- Molecular Weight
- 33064.265 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 July 02, 2020 13:16