AUROVERTIN B
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Identification
- Generic Name
- AUROVERTIN B
- DrugBank Accession Number
- DB07394
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 460.5168
Monoisotopic: 460.209718 - Chemical Formula
- C25H32O8
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
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
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
- Transmembrane transporter activity
- Specific 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 comp...
- Gene Name
- ATP5A1
- 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]
2. DetailsATP synthase subunit beta, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transporter activity
- Specific 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 comp...
- Gene Name
- ATP5B
- 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
- Transmembrane transporter activity
- Specific 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 comp...
- Gene Name
- ATP5C1
- 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