NP-MRD: Showing NP-Card for Polyneurine G (NP0332055)

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Record Information

Version

2.0

Created at

2023-10-31 20:01:39 UTC

Updated at

2024-09-03 04:17:50 UTC

NP-MRD ID

NP0332055

Natural Product DOI

https://doi.org/10.57994/1183

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyneurine G

Description

Based on a literature review very few articles have been published on Polyneurine G.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10312320012D          

 31 35  0  0  1  0            999 V2000
   -0.6427    0.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    0.7820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1299   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5152   -0.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.9181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3153   -0.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009   -0.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -2.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    0.7756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2567    1.6451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    2.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -0.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    1.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    0.0606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7813   -1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -1.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 24  1  0  0  0  0
 11 25  1  1  0  0  0
 11 26  1  0  0  0  0
 26 17  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 26 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END


  Mrv2104 10312320012D          

 31 35  0  0  1  0            999 V2000
   -0.6427    0.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    0.7820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1299   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5152   -0.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.9181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3153   -0.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009   -0.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -2.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    0.7756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2567    1.6451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    2.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -0.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    1.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    0.0606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7813   -1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -1.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 24  1  0  0  0  0
 11 25  1  1  0  0  0
 11 26  1  0  0  0  0
 26 17  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 26 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332055

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(CO)[C@@]1([H])C[C@@]2([H])CN3CCC4=C(NC5=CC=CC=C45)[C@@](C2)(C(=O)OC)[C@]13[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O4/c1-27-20(26)21-9-12-8-15(17(25)11-24)19(21)23(10-12)7-6-14-13-4-2-3-5-16(13)22-18(14)21/h2-5,12,15,17,19,22,24-25H,6-11H2,1H3/t12-,15-,17-,19+,21-/m1/s1

> <INCHI_KEY>
WCBIVMTYYFTMDH-SCHWCARMSA-N

> <FORMULA>
C21H26N2O4

> <MOLECULAR_WEIGHT>
370.449

> <EXACT_MASS>
370.189257325

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.29900984466412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,15R,17S,18S)-17-[(1S)-1,2-dihydroxyethyl]-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_LOGP>
1.048843197333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.607895677315195

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.017587489594383

> <JCHEM_PKA_STRONGEST_BASIC>
7.780981482331602

> <JCHEM_POLAR_SURFACE_AREA>
85.78999999999999

> <JCHEM_REFRACTIVITY>
101.1299

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,15R,17S,18S)-17-[(1S)-1,2-dihydroxyethyl]-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-OCT-23         0                                  
HETATM    1  H   UNK     0      -1.200   1.702   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.321   1.460   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.242  -0.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.850  -0.200   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       0.962  -1.458   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       2.482  -1.714   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.322  -1.789   0.000  0.00  0.00           O+0
HETATM    8  H   UNK     0       3.362  -0.450   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       2.328  -3.438   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.931  -4.086   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.676   1.448   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.346   3.071   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.739   2.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.495   4.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.976   3.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.484   2.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.810   0.798   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.918  -0.271   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       7.277   0.453   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.725  -0.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.904   0.918   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.635   2.434   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.188   2.960   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.009   1.969   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       4.136   1.938   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       3.316   0.113   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.325  -1.867   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.999  -3.405   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.087  -4.645   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.567  -2.495   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.749   0.863   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13   31                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   11                                             
CONECT    5    4                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12   25   26                                             
CONECT   12   11   13   14                                                  
CONECT   13   12    2                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   16                                                  
CONECT   25   11                                                            
CONECT   26   11   17   27   31                                             
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   26    2                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆N₂O₄

Average Mass

370.4490 Da

Monoisotopic Mass

370.18926 Da

IUPAC Name

methyl (1S,15R,17S,18S)-17-[(1S)-1,2-dihydroxyethyl]-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Traditional Name

methyl (1S,15R,17S,18S)-17-[(1S)-1,2-dihydroxyethyl]-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)[C@@]1([H])C[C@@]2([H])CN3CCC4=C(NC5=CC=CC=C45)[C@@](C2)(C(=O)OC)[C@]13[H]

InChI Identifier

InChI=1S/C21H26N2O4/c1-27-20(26)21-9-12-8-15(17(25)11-24)19(21)23(10-12)7-6-14-13-4-2-3-5-16(13)22-18(14)21/h2-5,12,15,17,19,22,24-25H,6-11H2,1H3/t12-,15-,17-,19+,21-/m1/s1

InChI Key

WCBIVMTYYFTMDH-SCHWCARMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 100 MHz, CDCL3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 100 MHz, CDCL3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 396 MHz, CDCL3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCL3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCL3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 396 MHz, CDCL3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 396 MHz, CDCL3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.05	ChemAxon
pKa (Strongest Acidic)	14.02	ChemAxon
pKa (Strongest Basic)	7.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.79 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.13 m³·mol⁻¹	ChemAxon
Polarizability	40.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Polyneurine G (NP0332055)

MOL for NP0332055 (Polyneurine G)

3D MOL for NP0332055 (Polyneurine G)

3D SDF for NP0332055 (Polyneurine G)

3D-SDF for NP0332055 (Polyneurine G)

PDB for NP0332055 (Polyneurine G)

3D PDB for NP0332055 (Polyneurine G)

SMILES for NP0332055 (Polyneurine G)

INCHI for NP0332055 (Polyneurine G)

Structure for NP0332055 (Polyneurine G)

3D Structure for NP0332055 (Polyneurine G)