NAV

Bafilomycin B1

Identification

Generic Name
Bafilomycin B1
DrugBank Accession Number
DB06734
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 815.998
Monoisotopic: 815.445591157
Chemical Formula
C44H65NO13
Synonyms
  • Setamycin
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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
AV-type proton ATPase catalytic subunit A
inhibitor
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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
88899-56-3
InChI Key
KFUFLYSBMNNJTF-MZYUNMTESA-N
InChI
InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12-,18-17+,24-13-,25-20-,34-21+/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42?,44+/m0/s1
IUPAC Name
(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate
SMILES
CO[C@H]1\C=C/C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(\C)/C=C(OC)\C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@H](O1)C(C)C

References

General References
Not Available
PubChem Substance
347910364
ChemSpider
21249786

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 Solubility0.00584 mg/mLALOGPS
logP4.23ALOGPS
logP5.04Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.93Chemaxon
pKa (Strongest Basic)-0.73Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area207.38 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity222.85 m3·mol-1Chemaxon
Polarizability87.47 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001a-0005006900-b471d520fde404821814
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ik9-0300006980-0c6737f391684a2be6c9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05ns-1200425920-f6ca5f4bbc369b136827
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0r6r-0332609620-b32d15664a46ffa26b67
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-4905402320-f058366535cdcc6a5ac1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gy2-4004500910-31787d2dd0d4d82ebb72
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. V-type proton ATPase catalytic subunit A
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Proton-transporting atpase activity, rotational mechanism
Specific Function
Catalytic subunit of the peripheral V1 complex of vacuolar ATPase. V-ATPase vacuolar ATPase is responsible for acidifying a variety of intracellular compartments in eukaryotic cells.
Gene Name
ATP6V1A
Uniprot ID
P38606
Uniprot Name
V-type proton ATPase catalytic subunit A
Molecular Weight
68303.5 Da
References
  1. Schuhmann T, Grond S: Biosynthetic investigations of the V-type ATPase inhibitors bafilomycin A1, B1 and concanamycin A. J Antibiot (Tokyo). 2004 Oct;57(10):655-61. [Article]

Drug created at August 25, 2010 20:42 / Updated at June 12, 2020 16:52