Lividomycin A

Identification

Name
Lividomycin A
Accession Number
DB04728
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
A606AJ494W
CAS number
36441-41-5
Weight
Average: 761.7697
Monoisotopic: 761.354209981
Chemical Formula
C29H55N5O18
InChI Key
DBLVDAUGBTYDFR-SWMBIRFSSA-N
InChI
InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1
IUPAC Name
(2R,3S,4S,5S,6R)-2-{[(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C17707
PubChem Compound
72394
PubChem Substance
46505425
ChemSpider
65327
ChEBI
71961
ChEMBL
CHEMBL389029
HET
LIV
PDB Entries
2esj / 2fd0 / 3c5d

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 Solubility66.1 mg/mLALOGPS
logP-2.9ALOGPS
logP-9.4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)12.02ChemAxon
pKa (Strongest Basic)9.99ChemAxon
Physiological Charge5ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area406.24 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity165.56 m3·mol-1ChemAxon
Polarizability74.38 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8536
Blood Brain Barrier-0.9632
Caco-2 permeable-0.7539
P-glycoprotein substrateSubstrate0.5505
P-glycoprotein inhibitor INon-inhibitor0.795
P-glycoprotein inhibitor IINon-inhibitor0.884
Renal organic cation transporterNon-inhibitor0.7952
CYP450 2C9 substrateNon-substrate0.8269
CYP450 2D6 substrateNon-substrate0.8012
CYP450 3A4 substrateNon-substrate0.6393
CYP450 1A2 substrateNon-inhibitor0.9094
CYP450 2C9 inhibitorNon-inhibitor0.9252
CYP450 2D6 inhibitorNon-inhibitor0.9171
CYP450 2C19 inhibitorNon-inhibitor0.9012
CYP450 3A4 inhibitorNon-inhibitor0.9583
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8716
Ames testNon AMES toxic0.7092
CarcinogenicityNon-carcinogens0.9487
BiodegradationNot ready biodegradable0.9131
Rat acute toxicity1.7059 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9637
hERG inhibition (predictor II)Non-inhibitor0.7472
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as 4,5-disubstituted 2-deoxystreptamines. These are 2-deoxystreptamine aminoglycosides that a glycosidically linked to a pyranose of furanose unit at the C4- and C5-positions.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
4,5-disubstituted 2-deoxystreptamines
Alternative Parents
O-glycosyl compounds / Disaccharides / Aminocyclitols and derivatives / Cyclohexylamines / Cyclohexanols / Oxanes / Tetrahydrofurans / 1,2-aminoalcohols / Polyols / Oxacyclic compounds
show 5 more
Substituents
4,5-disubstituted 2-deoxystreptamine / Disaccharide / Glycosyl compound / O-glycosyl compound / Aminocyclitol or derivatives / Cyclohexanol / Cyclohexylamine / Cyclitol or derivatives / Oxane / Tetrahydrofuran
show 17 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
lividomycins (CHEBI:71961)

Drug created on September 11, 2007 11:49 / Updated on November 09, 2017 03:46