Coumermycin A1

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

Identification

Name
Coumermycin A1
Accession Number
DB13912
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Coumamycin
  • Coumermycin
  • Notomycin A1
Categories
UNII
PCH9QZ1IIH
CAS number
4434-05-3
Weight
Average: 1110.092
Monoisotopic: 1109.37533932
Chemical Formula
C55H59N5O20
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[[email protected]]1[[email protected]](OC(=O)C2=CC=C(C)N2)[[email protected]](O)[[email protected]@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[[email protected]]2OC(C)(C)[[email protected]@H](OC)[[email protected]](OC(=O)C5=CC=C(C)N5)[[email protected]@H]2O)C=C4)C(=O)O3)OC1(C)C

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteractionDrug group
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of Coumermycin A1.Approved
AcetyldigoxinAcetyldigoxin may decrease the cardiotoxic activities of Coumermycin A1.Experimental
BevacizumabBevacizumab may increase the cardiotoxic activities of Coumermycin A1.Approved, Investigational
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with Coumermycin A1.Approved
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of Coumermycin A1.Approved, Investigational
CymarinCymarin may decrease the cardiotoxic activities of Coumermycin A1.Experimental
DeslanosideDeslanoside may decrease the cardiotoxic activities of Coumermycin A1.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of Coumermycin A1.Approved, Investigational
DigoxinDigoxin may decrease the cardiotoxic activities of Coumermycin A1.Approved
Digoxin Immune Fab (Ovine)Digoxin Immune Fab (Ovine) may decrease the cardiotoxic activities of Coumermycin A1.Approved
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with Coumermycin A1.Approved, Investigational
GitoformateGitoformate may decrease the cardiotoxic activities of Coumermycin A1.Experimental
Lanatoside CLanatoside C may decrease the cardiotoxic activities of Coumermycin A1.Experimental
MetildigoxinMetildigoxin may decrease the cardiotoxic activities of Coumermycin A1.Experimental
OleandrinOleandrin may decrease the cardiotoxic activities of Coumermycin A1.Experimental, Investigational
OuabainOuabain may decrease the cardiotoxic activities of Coumermycin A1.Approved
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with Coumermycin A1.Approved, Vet Approved
PeruvosidePeruvoside may decrease the cardiotoxic activities of Coumermycin A1.Experimental
ProscillaridinProscillaridin may decrease the cardiotoxic activities of Coumermycin A1.Experimental
TrastuzumabTrastuzumab may increase the cardiotoxic activities of Coumermycin A1.Approved, Investigational
Food Interactions
Not Available

References

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

Clinical Trials

Clinical Trials
Not Available

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
Not Available

Taxonomy

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
Coumarin-7-o-glycoside / Coumarin o-glycoside / Phenolic glycoside / 4-hydroxycoumarin / Hydroxycoumarin / Glycosyl compound / O-glycosyl compound / Benzopyran / 1-benzopyran / 2-heteroaryl carboxamide
show 36 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on September 22, 2017 09:49 / Updated on November 09, 2017 05:20