precursor

Showing entry for Cyclo(isoleucyl-prolyl)

Identification

PhytoHub ID
PHUB002402
Name
Cyclo(isoleucyl-prolyl)
Systematic Name
(3S,8aS)-3-[(2S)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Synonyms
  • Cyclo L-Pro-L-Ile
  • Cyclo L-Pro-L-Ile (Fr. 1-5)
  • Cyclo(Ile-Pro-)
  • cyclo(isoleucyl-prolyl)
CAS Number
Not Available
Average Mass
210.277
Monoisotopic Mass
210.136827828
Chemical Formula
C11H18N2O2
IUPAC Name
(3S,8aS)-3-[(2S)-butan-2-yl]-1-hydroxy-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one
InChI Key
ZDACRNZBFJOLTC-CIUDSAMLSA-N
InChI Identifier
InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1
SMILES
[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]2([H])CCCN2C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.48e+00 g/l
LogS (ALOGPS)
-1.67
LogP (ALOGPS)
0.86
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
52.9
Refractivity
56.40220000000001
Polarizability
22.60126450015337
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
1.4871335101646586
pKa (strongest acidic)
4.792985423959998
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Carboxylic acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Amino acids, peptides, and analogues
Direct Parent Name
Alpha amino acids and derivatives
Alternative Parent Names
["2,5-dioxopiperazines", "Azacyclic compounds", "Carbonyl compounds", "Hydrocarbon derivatives", "Lactams", "N-alkylpiperazines", "Organic oxides", "Organonitrogen compounds", "Pyrrolidines", "Secondary carboxylic acid amides", "Tertiary carboxylic acid amides"]
External Descriptor Annotations
Not Available
Substituent Names
["1,4-diazinane", "2,5-dioxopiperazine", "Aliphatic heteropolycyclic compound", "Alpha-amino acid or derivatives", "Azacycle", "Carbonyl group", "Carboxamide group", "Dioxopiperazine", "Hydrocarbon derivative", "Lactam", "N-alkylpiperazine", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Piperazine", "Pyrrolidine", "Secondary carboxylic acid amide", "Tertiary carboxylic acid amide"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-5f4dd320ea92a4c5b7592019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2290000000-5b8f7821fa5a5d60cc3c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0603-9000000000-ead93d6f20b9192381012019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1190000000-b70b90b6f2126c130a652019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0apm-9210000000-84de5478390272d625802019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-5af8021a23f934b58b0c2019-02-23View Spectrum

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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