NAV

Coumermycin A1

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Coumermycin A1
DrugBank Accession Number
DB13912
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 1110.092
Monoisotopic: 1109.37533932
Chemical Formula
C55H59N5O20
Synonyms
  • Coumamycin
  • Coumermycin
  • Notomycin A1
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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
Not Available
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AcetohexamideThe therapeutic efficacy of Acetohexamide can be increased when used in combination with Coumermycin A1.
AmbroxolThe risk or severity of methemoglobinemia can be increased when Coumermycin A1 is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Coumermycin A1 is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Coumermycin A1 is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Coumermycin A1 is combined with Benzyl alcohol.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Sub Class
Coumarin glycosides
Direct Parent
Coumarin glycosides
Alternative Parents
Phenolic glycosides / 4-hydroxycoumarins / O-glycosyl compounds / 1-benzopyrans / 2-heteroaryl carboxamides / Pyrrole carboxamides / Pyranones and derivatives / Substituted pyrroles / Benzenoids / Dicarboxylic acids and derivatives
show 17 more
Substituents
1-benzopyran / 2-heteroaryl carboxamide / 4-hydroxycoumarin / Acetal / Alcohol / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzopyran / Carboxamide group
show 36 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
PCH9QZ1IIH
CAS number
4434-05-3
InChI Key
WTIJXIZOODAMJT-IYKSDEDASA-N
InChI
InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m0/s1
IUPAC Name
(3S,4R,5S,6S)-5-hydroxy-6-[(4-hydroxy-3-{5-[(4-hydroxy-7-{[(2S,3S,4R,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyloxy)oxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-4-methyl-1H-pyrrole-3-amido}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate
SMILES
CO[C@H]1[C@H](OC(=O)C2=CC=C(C)N2)[C@H](O)[C@@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=C(C)C(=CN2)C(=O)NC2=C(O)C4=C(OC2=O)C(C)=C(O[C@H]2OC(C)(C)[C@@H](OC)[C@H](OC(=O)C5=CC=C(C)N5)[C@@H]2O)C=C4)C(=O)O3)OC1(C)C

References

General References
Not Available
PubChem Compound
54697785
PubChem Substance
347829332
ChemSpider
23287305
BindingDB
50048490
ChEMBL
CHEMBL389471
Wikipedia
Coumermycin_A1

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.0111 mg/mLALOGPS
logP4.59ALOGPS
logP4.39Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)5.21Chemaxon
pKa (Strongest Basic)-4Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area347.07 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity281.22 m3·mol-1Chemaxon
Polarizability115.95 Å3Chemaxon
Number of Rings9Chemaxon
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/MSsplash10-03fr-2930003061-3ad0bcbe014bab83a42a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05i0-9800008020-c4b5e04582c7d2ea4264
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9260001040-7a32ea5a14a2d77ecff5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0c29-5550212094-083640b532b099c6e63e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01pk-9520000080-4e006a9049c334392387
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9200000000-f4de1cf84f768ae92f6e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-308.54193
predicted
DeepCCS 1.0 (2019)
[M+H]+310.1951
predicted
DeepCCS 1.0 (2019)
[M+Na]+316.35196
predicted
DeepCCS 1.0 (2019)

Drug created at September 22, 2017 15:49 / Updated at June 27, 2022 23:58