NAV

Lividomycin A

Identification

Generic Name
Lividomycin A
DrugBank Accession Number
DB04728
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 761.7697
Monoisotopic: 761.354209981
Chemical Formula
C29H55N5O18
Synonyms
  • lividomicina
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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
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
Not Available
Chemical TaxonomyProvided by Classyfire
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
1,2-aminoalcohol / 4,5-disubstituted 2-deoxystreptamine / Acetal / Alcohol / Aliphatic heteromonocyclic compound / Amine / Aminocyclitol or derivatives / Cyclic alcohol / Cyclitol or derivatives / Cyclohexanol
show 17 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
lividomycins (CHEBI:71961)
Affected organisms
Not Available

Chemical Identifiers

UNII
A606AJ494W
CAS number
36441-41-5
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
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

References

General References
Not Available
KEGG Compound
C17707
PubChem Compound
72394
PubChem Substance
46505425
ChemSpider
65327
ChEBI
71961
ChEMBL
CHEMBL389029
ZINC
ZINC000253673980
PDBe Ligand
LIV
PDB Entries
2esj / 2fd0 / 3c5d / 6cey

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 Solubility66.1 mg/mLALOGPS
logP-2.9ALOGPS
logP-9.4Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)12.02Chemaxon
pKa (Strongest Basic)9.77Chemaxon
Physiological Charge5Chemaxon
Hydrogen Acceptor Count23Chemaxon
Hydrogen Donor Count15Chemaxon
Polar Surface Area406.24 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity165.56 m3·mol-1Chemaxon
Polarizability74.39 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/MSsplash10-01r5-0703011900-05b579a83798fa698f20
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0001001900-8d1562ed886319151209
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0403111900-2ad6fc57dd83188773ad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0200103900-f8697517f91f597bc4cb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2642329300-1cb9a9dfe6a7c92da2de
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fu-2415940800-b556d832442adcd268ab
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-258.0247408
predicted
DarkChem Lite v0.1.0
[M-H]-253.16617
predicted
DeepCCS 1.0 (2019)
[M+H]+256.6810408
predicted
DarkChem Lite v0.1.0
[M+H]+254.88988
predicted
DeepCCS 1.0 (2019)
[M+Na]+261.13303
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52