Np mrd loader

Showing NP-Card for Cyclo-(Gly-Pro) (NP0332006)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2023-10-18 12:01:04 UTC
Updated at2024-09-03 04:17:40 UTC
NP-MRD IDNP0332006
Natural Product DOIhttps://doi.org/10.57994/1129
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyclo-(Gly-Pro)
Description Cyclo-(Gly-Pro) was first documented in 2004 (PMID: 15509170). Based on a literature review a small amount of articles have been published on Cyclo-(Gly-Pro) (PMID: 21141489) (PMID: 24697743) (PMID: 37794774).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0332006 (Cyclo-(Gly-Pro))


  Mrv2104 10182312012D          

 11 12  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for NP0332006 (Cyclo-(Gly-Pro))

Download
3D SDF for NP0332006 (Cyclo-(Gly-Pro))

  Mrv2104 10182312012D          

 11 12  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CNC(=O)C2CCCN12

> <INCHI_IDENTIFIER>
InChI=1/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)

> <INCHI_KEY>
OWOHLURDBZHNGG-UHFFFAOYNA-N

> <FORMULA>
C7H10N2O2

> <MOLECULAR_WEIGHT>
154.169

> <EXACT_MASS>
154.07422757

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.1204955130932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <JCHEM_LOGP>
-1.3691366593333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.612921430377053

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.351038609752516

> <JCHEM_PKA_STRONGEST_BASIC>
-4.194191740672263

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
37.790000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332006 (Cyclo-(Gly-Pro))
Download
PDB for NP0332006 (Cyclo-(Gly-Pro))
HEADER    PROTEIN                                 18-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-OCT-23         0                                  
HETATM    1  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.787   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3   10                                                       
CONECT    5    2    6    9                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    6    4   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

Download
3D PDB for NP0332006 (Cyclo-(Gly-Pro))
Download
SMILES for NP0332006 (Cyclo-(Gly-Pro))
O=C1CNC(=O)C2CCCN12
Download
INCHI for NP0332006 (Cyclo-(Gly-Pro))
InChI=1/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC7H10N2O2
Average Mass154.1690 Da
Monoisotopic Mass154.07423 Da
IUPAC Nameoctahydropyrrolo[1,2-a]pyrazine-1,4-dione
Traditional Namehexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CAS Registry NumberNot Available
SMILES
O=C1CNC(=O)C2CCCN12
InChI Identifier
InChI=1/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)
InChI KeyOWOHLURDBZHNGG-UHFFFAOYNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 300, C2D6OS, simulated)zhanglihua200061@163.comTianjin University of Traditional Chinese Medicinezhanglihua2024-05-09View Spectrum
Species
Species of Origin
Species NameSourceReference
sp. YK-03
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)11.35ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.41 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.79 m³·mol⁻¹ChemAxon
Polarizability15.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00011257  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Li W, Wang G, Zhang X, Wang Y, Ye W: [Chemical constituents of Gekko swinhonis]. Zhongguo Zhong Yao Za Zhi. 2010 Sep;35(18):2412-5. [PubMed:21141489  ] 
  2. Chen Y, Peng Y, Gao C, Huang R: A new diketopiperazine from South China Sea marine sponge Callyspongia sp. Nat Prod Res. 2014;28(13):1010-4. doi: 10.1080/14786419.2014.903397. Epub 2014  Apr 4. [PubMed:24697743  ] 
  3. Houston DR, Synstad B, Eijsink VG, Stark MJ, Eggleston IM, van Aalten DM: Structure-based exploration of cyclic dipeptide chitinase inhibitors. J Med Chem. 2004 Nov 4;47(23):5713-20. doi: 10.1021/jm049940a. [PubMed:15509170  ] 
  4. Gao WK, Song XY, Li SW, Xue BX, Wu HH, Zhang LH, Pei YH: A rare tetrahydroimidazopyridine from the marine-derived fungus Paraconiothyrium sp. YK-03. Nat Prod Res. 2023 Oct 5:1-7. doi: 10.1080/14786419.2023.2262720. [PubMed:37794774  ]