ChemFOnt: Showing chemical card for Antibiotic A 41030 (CFc000335513)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:28:06 UTC

Chemfont ID

CFc000335513

Molecule Identification

Common Name

Antibiotic A 41030

Definition

Production by Streptomyces virginiae. Growth promotor and feed additive for poultry, swine, and ruminants.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅₈H₄₄Cl₃N₇O₁₈

Average Molecular Weight

1233.37

Monoisotopic Molecular Weight

1231.1808407

IUPAC Name

22-amino-43,63,65-trichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29(60),30,32,41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid

Traditional Name

CAS Registry Number

89147-18-2

SMILES

NC1C2=CC=C(O)C(OC3=CC(=CC(O)=C3)C3NC(=O)C(CC4=CC=C(OC5=CC6=CC(OC7=CC=C(C=C7Cl)C(O)C7NC(=O)C(NC(=O)C6NC3=O)C3=CC(Cl)=C(O)C(=C3)C3=C(O)C=C(O)C=C3C(NC7=O)C(O)=O)=C5O)C(Cl)=C4)NC1=O)=C2

InChI Identifier

InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)

InChI Key

KJTFTWQSEBLIPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Alpha-amino acid amide
Diaryl ether
Alpha-amino acid or derivatives
2-halophenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Aryl chloride
Aryl halide
Benzenoid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid
Amino acid or derivatives
Lactam
Oxacycle
Azacycle
Carboxylic acid
Organoheterocyclic compound
Ether
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Organooxygen compound
Primary aliphatic amine
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	3.11	ALOGPS
logP	1.42	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	6.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	407.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	299.97 m³·mol⁻¹	ChemAxon
Polarizability	115.84 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011537

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16132365

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Antibiotic A 41030 (CFc000335513)

MOL for CFc000335513 (Antibiotic A 41030)

3D MOL for CFc000335513 (Antibiotic A 41030)

3D SDF for CFc000335513 (Antibiotic A 41030)

3D-SDF for CFc000335513 (Antibiotic A 41030)

PDB for CFc000335513 (Antibiotic A 41030)

3D PDB for CFc000335513 (Antibiotic A 41030)

SMILES for CFc000335513 (Antibiotic A 41030)

INCHI for CFc000335513 (Antibiotic A 41030)

Structure for CFc000335513 (Antibiotic A 41030)

3D Structure for CFc000335513 (Antibiotic A 41030)