ContaminantDB: Citrusin IV

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:05:27 UTC

Update Date

2016-11-09 01:19:23 UTC

Accession Number

CHEM032025

Identification

Common Name

Citrusin IV

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[3,18-Bis(2-carboxyethyl)-1,4,7,10,13,16,19-heptahydroxy-12-[(1H-indol-3-yl)methyl]-6-methyl-22-oxo-21-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-9-yl]propanoate	Generator

Chemical Formula

C₄₁H₅₅N₉O₁₄

Average Molecular Mass

897.940 g/mol

Monoisotopic Mass

897.387 g/mol

CAS Registry Number

139626-31-6

IUPAC Name

3-[3,9-bis(2-carboxyethyl)-12-[(1H-indol-3-yl)methyl]-6-methyl-1,4,7,10,13,16,19,22-octaoxo-21-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanoic acid

Traditional Name

3-[3,9-bis(2-carboxyethyl)-12-(1H-indol-3-ylmethyl)-21-isopropyl-6-methyl-1,4,7,10,13,16,19,22-octaoxo-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanoic acid

SMILES

CC(C)C1NC(=O)C(CCC(O)=O)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C41H55N9O14/c1-20(2)34-41(64)50-16-6-9-29(50)40(63)47-26(11-14-32(54)55)37(60)44-21(3)35(58)46-27(12-15-33(56)57)38(61)48-28(17-22-18-42-24-8-5-4-7-23(22)24)36(59)43-19-30(51)45-25(39(62)49-34)10-13-31(52)53/h4-5,7-8,18,20-21,25-29,34,42H,6,9-17,19H2,1-3H3,(H,43,59)(H,44,60)(H,45,51)(H,46,58)(H,47,63)(H,48,61)(H,49,62)(H,52,53)(H,54,55)(H,56,57)

InChI Key

BZZYMYLXSCBOFH-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
3-alkylindole
Indole
Indole or derivatives
Tricarboxylic acid or derivatives
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
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	0.43 g/L	ALOGPS
logP	-0.3	ALOGPS
logP	-3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	351.7 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	218.65 m³·mol⁻¹	ChemAxon
Polarizability	91.03 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	splash10-001i-0000000090-8eff5e4dc59111328710	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-930cb137484068bf761d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067s-9813040100-65e707e7544e0903c6c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f92-1110000290-bcb9f2dd0b743cb93d2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-1001000290-ac0f1b3922d96d44f58b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dj-4913113220-2d02aceca19d59d05b2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-5bbc519a3112661b6925	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-0000000190-2db73fd08ee343bb89e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-6800000920-da0b5961b916cd5d636f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000000090-4a4e6377ac80de57a77e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-0000000390-ced43f9b08c819a7278e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05cu-4900007730-6c1a99d4c00f16dd9b2a	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

HMDB0303683

FooDB ID

FDB018077

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

Not Available

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

Citrusin IV (CHEM032025)

Structure for CHEM032025: Citrusin IV