NAV

AUROVERTIN B

Identification

Generic Name
AUROVERTIN B
DrugBank Accession Number
DB07394
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 460.5168
Monoisotopic: 460.209718
Chemical Formula
C25H32O8
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UATP synthase subunit alpha, mitochondrialNot AvailableHumans
UATP synthase subunit beta, mitochondrialNot AvailableHumans
UATP synthase subunit gamma, mitochondrialNot AvailableHumans
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
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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
PubChem Compound
444853
PubChem Substance
99443865
ChemSpider
392661
ZINC
ZINC000028539463
PDBe Ligand
AUR
PDB Entries
1cow

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.011 mg/mLALOGPS
logP4.02ALOGPS
logP2.55Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)12.91Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area100.52 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity125.5 m3·mol-1Chemaxon
Polarizability50.42 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.802
Blood Brain Barrier+0.7751
Caco-2 permeable-0.5485
P-glycoprotein substrateSubstrate0.6995
P-glycoprotein inhibitor IInhibitor0.8416
P-glycoprotein inhibitor IINon-inhibitor0.5094
Renal organic cation transporterNon-inhibitor0.8604
CYP450 2C9 substrateNon-substrate0.7568
CYP450 2D6 substrateNon-substrate0.8718
CYP450 3A4 substrateSubstrate0.5903
CYP450 1A2 substrateNon-inhibitor0.8755
CYP450 2C9 inhibitorNon-inhibitor0.8281
CYP450 2D6 inhibitorNon-inhibitor0.9303
CYP450 2C19 inhibitorNon-inhibitor0.6936
CYP450 3A4 inhibitorNon-inhibitor0.7491
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7666
Ames testAMES toxic0.5193
CarcinogenicityNon-carcinogens0.9117
BiodegradationNot ready biodegradable0.975
Rat acute toxicity3.4157 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9858
hERG inhibition (predictor II)Non-inhibitor0.9124
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-0002900000-4ab821765df9649d7bf6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2003900000-8bd1d1be8612e8c8161a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-c84ade5049772f76f349
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfu-0035900000-84a9c77fe146e2f47dfb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056u-5319600000-d95ebf377a47786db842
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-3292000000-4aae6912bc624f517c08
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-246.0251145
predicted
DarkChem Lite v0.1.0
[M-H]-204.01242
predicted
DeepCCS 1.0 (2019)
[M+H]+245.7181145
predicted
DarkChem Lite v0.1.0
[M+H]+205.90782
predicted
DeepCCS 1.0 (2019)
[M+Na]+245.7401145
predicted
DarkChem Lite v0.1.0
[M+Na]+211.61311
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. ATP synthase subunit alpha, mitochondrial
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
  1. 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]
Details2. ATP 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
  1. 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]
Details3. ATP synthase subunit gamma, mitochondrial
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
  1. 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