Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- AUROVERTIN B
- DrugBank Accession Number
- DB07394
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for AUROVERTIN B (DB07394)
- Weight
- Average: 460.5168
Monoisotopic: 460.209718 - Chemical Formula
- C25H32O8
- 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
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Not Available
- Mechanism of action
Target Actions Organism UATP synthase subunit alpha, mitochondrial Not Available Humans UATP synthase subunit beta, mitochondrial Not Available Humans UATP synthase subunit gamma, mitochondrial 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. 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- C-glycosyl compounds
- Alternative Parents
- Pyranones and derivatives / 1,4-dioxepanes / Alkyl aryl ethers / Oxanes / Monosaccharides / Vinylogous esters / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Carboxylic acid esters show 7 more
- Substituents
- 1,4-dioxepane / Alcohol / Alkyl aryl ether / Aromatic heteropolycyclic compound / C-glycosyl compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether / Dioxepane show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QXCOFYWOWZJFEA-YJMRODJJSA-N
- InChI
- InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1
- IUPAC Name
- (1S,3S,4S,5S,7R,8S)-7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate
- SMILES
- [H][C@]1(CC)O[C@]2(C)[C@]([H])(OC(C)=O)[C@@]1(C)O[C@@]([H])(\C=C\C=C\C=C\C1=C(C)C(OC)=CC(=O)O1)[C@]2([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444853
- PubChem Substance
- 99443865
- ChemSpider
- 392661
- ZINC
- ZINC000028539463
- PDBe Ligand
- AUR
- PDB Entries
- 1cow
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 0.011 mg/mL ALOGPS logP 4.02 ALOGPS logP 2.55 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 12.91 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 100.52 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 125.5 m3·mol-1 Chemaxon Polarizability 50.42 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.802 Blood Brain Barrier + 0.7751 Caco-2 permeable - 0.5485 P-glycoprotein substrate Substrate 0.6995 P-glycoprotein inhibitor I Inhibitor 0.8416 P-glycoprotein inhibitor II Non-inhibitor 0.5094 Renal organic cation transporter Non-inhibitor 0.8604 CYP450 2C9 substrate Non-substrate 0.7568 CYP450 2D6 substrate Non-substrate 0.8718 CYP450 3A4 substrate Substrate 0.5903 CYP450 1A2 substrate Non-inhibitor 0.8755 CYP450 2C9 inhibitor Non-inhibitor 0.8281 CYP450 2D6 inhibitor Non-inhibitor 0.9303 CYP450 2C19 inhibitor Non-inhibitor 0.6936 CYP450 3A4 inhibitor Non-inhibitor 0.7491 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7666 Ames test AMES toxic 0.5193 Carcinogenicity Non-carcinogens 0.9117 Biodegradation Not ready biodegradable 0.975 Rat acute toxicity 3.4157 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9858 hERG inhibition (predictor II) Non-inhibitor 0.9124
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0w29-0002900000-4ab821765df9649d7bf6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-2003900000-8bd1d1be8612e8c8161a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-c84ade5049772f76f349 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0zfu-0035900000-84a9c77fe146e2f47dfb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056u-5319600000-d95ebf377a47786db842 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-3292000000-4aae6912bc624f517c08 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]- 246.0251145 predictedDarkChem Lite v0.1.0 [M-H]- 204.01242 predictedDeepCCS 1.0 (2019) [M+H]+ 245.7181145 predictedDarkChem Lite v0.1.0 [M+H]+ 205.90782 predictedDeepCCS 1.0 (2019) [M+Na]+ 245.7401145 predictedDarkChem Lite v0.1.0 [M+Na]+ 211.61311 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport complexes of the respiratory chain. F-type ATPases consist of two structural domains, F(1) - containing the extramembraneous catalytic core, and F(0) - containing the membrane proton channel, linked together by a central stalk and a peripheral stalk. During catalysis, ATP synthesis in the catalytic domain of F(1) is coupled via a rotary mechanism of the central stalk subunits to proton translocation. Subunits alpha and beta form the catalytic core in F(1). Rotation of the central stalk against the surrounding alpha(3)beta(3) subunits leads to hydrolysis of ATP in three separate catalytic sites on the beta subunits. Subunit alpha does not bear the catalytic high-affinity ATP-binding sites (By similarity). Binds the bacterial siderophore enterobactin and can promote mitochondrial accumulation of enterobactin-derived iron ions (PubMed:30146159)
- Specific Function
- Adp binding
- Gene Name
- ATP5F1A
- Uniprot ID
- P25705
- Uniprot Name
- ATP synthase subunit alpha, mitochondrial
- Molecular Weight
- 59750.06 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport complexes of the respiratory chain. F-type ATPases consist of two structural domains, F(1) - containing the extramembraneous catalytic core, and F(0) - containing the membrane proton channel, linked together by a central stalk and a peripheral stalk. During catalysis, ATP synthesis in the catalytic domain of F(1) is coupled via a rotary mechanism of the central stalk subunits to proton translocation. Subunits alpha and beta form the catalytic core in F(1). Rotation of the central stalk against the surrounding alpha(3)beta(3) subunits leads to hydrolysis of ATP in three separate catalytic sites on the beta subunits
- Specific Function
- Angiostatin binding
- Gene Name
- ATP5F1B
- Uniprot ID
- P06576
- Uniprot Name
- ATP synthase subunit beta, mitochondrial
- Molecular Weight
- 56559.42 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport complexes of the respiratory chain. F-type ATPases consist of two structural domains, F(1) - containing the extramembraneous catalytic core, and F(0) - containing the membrane proton channel, linked together by a central stalk and a peripheral stalk. During catalysis, ATP synthesis in the catalytic domain of F(1) is coupled via a rotary mechanism of the central stalk subunits to proton translocation. Part of the complex F(1) domain and the central stalk which is part of the complex rotary element. The gamma subunit protrudes into the catalytic domain formed of alpha(3)beta(3). Rotation of the central stalk against the surrounding alpha(3)beta(3) subunits leads to hydrolysis of ATP in three separate catalytic sites on the beta subunits
- Specific Function
- Proton-transporting atp synthase activity, rotational mechanism
- Gene Name
- ATP5F1C
- Uniprot ID
- P36542
- Uniprot Name
- ATP synthase subunit gamma, mitochondrial
- Molecular Weight
- 32995.665 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 21:21 / Updated at June 12, 2020 16:52