ContaminantDB: oleandomycin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:17:42 UTC

Update Date

2016-11-09 01:22:48 UTC

Accession Number

CHEM042826

Identification

Common Name

oleandomycin

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₅H₆₁NO₁₂

Average Molecular Mass

687.868 g/mol

Monoisotopic Mass

687.419 g/mol

CAS Registry Number

3922-90-5

IUPAC Name

14-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-hydroxy-12-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione

Traditional Name

oleandomycin

SMILES

COC1CC(OC2C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)CC3(CO3)C(=O)C(C)C(O)C(C)C(C)OC(=O)C2C)OC(C)C1O

InChI Identifier

InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3

InChI Key

RZPAKFUAFGMUPI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Organonitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	1.46	ALOGPS
logP	2.98	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.67	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	173.69 m³·mol⁻¹	ChemAxon
Polarizability	73.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03ni-0102094000-fb4f6e315819d7bfc89e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-0308090000-573161e9b1ae574b8021	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-029j-7509060000-67851057a1d3475590e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ri-0400097000-1748ac2d7f6445ad772c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-1201492000-deed8dceeab7b1c159cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-4300920000-8c8203519682f715495e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0255933

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4426

ChEBI ID

Not Available

PubChem Compound ID

4587

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

oleandomycin (CHEM042826)

Structure for CHEM042826: oleandomycin