ContaminantDB: Ternatin heptapeptide

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:41:27 UTC

Update Date

2016-11-09 01:21:04 UTC

Accession Number

CHEM034133

Identification

Common Name

Ternatin heptapeptide

Class

Small Molecule

Description

"Ternatin" is a term used for two unrelated categories of biochemical compounds: The ternatin heptapeptide — derived from the mushroom Coriolus versicolor Delphinidin ternatins — derivatives of delphinidin, an anthocyanidin

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4',5-Dihydroxy-3,3',7,8-tetramethoxy-flavone	MeSH
Ternatin (flavonoid)	MeSH
4',5-Dihydroxy-3,3',7,8-tetramethoxyflavone	MeSH
5,4'-Dihydroxy-3,7,8,3'-tetramethoxyflavone	HMDB
5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxy-4H-1-benzopyran-4-one	HMDB
cyclo(-OH-Leu-ile-(nme)ala-(nme)leu-leu-(nme)ala-(nme)ala-)	HMDB, MeSH
Gossypetin 3,7,8,3'-tetramethyl ether	HMDB
Ternatin a1	HMDB
Ternatin heptapeptide	HMDB
cyclo(-OH-Leucyl-isoleucyl-(N-methyl)alanyl-(N-methyl)leucyl-leucyl-(N-methyl)alanyl-(N-methyl)alanyl-)	MeSH, HMDB

Chemical Formula

C₃₇H₆₇N₇O₈

Average Molecular Mass

737.970 g/mol

Monoisotopic Mass

737.505 g/mol

CAS Registry Number

148619-41-4

IUPAC Name

15-(butan-2-yl)-18-(1-hydroxy-2-methylpropyl)-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

Traditional Name

18-(1-hydroxy-2-methylpropyl)-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-15-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

SMILES

[H][C@@]1(NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@]([H])(NC1=O)[C@@H](C)CC)[C@H](O)C(C)C

InChI Identifier

InChI=1S/C37H67N7O8/c1-16-22(8)28-37(52)43(14)25(11)35(50)44(15)27(18-20(4)5)32(47)38-26(17-19(2)3)36(51)42(13)24(10)34(49)41(12)23(9)31(46)40-29(33(48)39-28)30(45)21(6)7/h19-30,45H,16-18H2,1-15H3,(H,38,47)(H,39,48)(H,40,46)/t22-,23+,24-,25-,26-,27-,28+,29+,30+/m0/s1

InChI Key

ZMFVAIFXJWEOMH-PTPSPKLBSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113247 )
a flavone (CPD-7954 )

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	0.079 g/L	ALOGPS
logP	2.54	ALOGPS
logP	1.24	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	188.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	196.57 m³·mol⁻¹	ChemAxon
Polarizability	81.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9000006400-4dce4913f2a9ad8ed9f9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-0000000900-55d2fd913ac031437936	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1000000900-a0e2db357cb8a93e02ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pi0-9000000300-c5275daf2469810dc38b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01p9-0000007900-c2417cafe903b15bf518	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fs-1000009300-d75f40ab7a6b5aec2478	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r2-2000009100-e03f67f5ded4ce48b9da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-ec5cb3203a3d54046c14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000003900-0adf5a79207b65569f44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-074j-3000009000-6170bb2fa3566b43a0a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-a2cf53b88b12af9c0781	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000900-0f870912f86bcad16e57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0nmi-1000009000-99e8ca322f55678f6be4	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

HMDB0145696

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00004737

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Ternatin

Chemspider ID

4573009

ChEBI ID

Not Available

PubChem Compound ID

5459184

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

Ternatin heptapeptide (CHEM034133)

Structure for CHEM034133: Ternatin heptapeptide