ContaminantDB: Cyclosquamosin E

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:12:17 UTC

Update Date

2016-11-09 01:18:36 UTC

Accession Number

CHEM028078

Identification

Common Name

Cyclosquamosin E

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅₀H₆₅N₉O₁₃

Average Molecular Mass

1000.120 g/mol

Monoisotopic Mass

999.470 g/mol

CAS Registry Number

Not Available

IUPAC Name

15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

Traditional Name

15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

SMILES

CC(C)CC1NC(=O)C(NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CO)NC1=O)C(C)C

InChI Identifier

InChI=1S/C50H65N9O13/c1-27(2)20-35-44(66)57-39(26-60)47(69)54-36(21-29-7-13-32(61)14-8-29)45(67)53-37(22-30-9-15-33(62)16-10-30)46(68)56-38(23-31-11-17-34(63)18-12-31)50(72)59-19-5-6-40(59)48(70)52-24-41(64)51-25-42(65)58-43(28(3)4)49(71)55-35/h7-18,27-28,35-40,43,60-63H,5-6,19-26H2,1-4H3,(H,51,64)(H,52,70)(H,53,67)(H,54,69)(H,55,71)(H,56,68)(H,57,66)(H,58,65)

InChI Key

UJEMFVIJLNQIEH-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
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.058 g/L	ALOGPS
logP	1.11	ALOGPS
logP	-0.54	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.02	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	334.03 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	258.39 m³·mol⁻¹	ChemAxon
Polarizability	99.1 Å³	ChemAxon
Number of Rings	5	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, Negative	splash10-0fry-1000000049-f12de3d7291ba12b0ed0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-8261009287-a569896e0a78b78618a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06xx-9442011271-5835049078921fa9d029	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-9000000001-444e0743847b4f458556	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-9100000027-01b457a19d851029479b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-6400000009-da458087457bc9160c16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000000009-b3c8cdb8e392ecc3b164	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-0000000297-e26ce24fee90c1f55548	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-2100000492-3ef25bff0fc6716ab111	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

HMDB0303370

FooDB ID

FDB012182

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

73194488

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

Cyclosquamosin E (CHEM028078)

Structure for CHEM028078: Cyclosquamosin E