NP-MRD: Showing NP-Card for Polyneurine N (NP0332063)

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Record Information

Version

2.0

Created at

2023-10-31 20:12:04 UTC

Updated at

2024-09-03 04:17:51 UTC

NP-MRD ID

NP0332063

Natural Product DOI

https://doi.org/10.57994/1191

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyneurine N

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10312320122D          

 31 34  0  0  1  0            999 V2000
    8.4111    0.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111    0.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3059    0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -1.1035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5349   -0.4076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2757   -0.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156    1.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -0.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576   -1.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889   -0.1744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9747    0.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5946   -0.1333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2762   -0.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2066    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426    0.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    1.9403    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  2  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  6  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
  4 31  2  0  0  0  0
M  END


  Mrv2104 10312320122D          

 31 34  0  0  1  0            999 V2000
    8.4111    0.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111    0.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3059    0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -1.1035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5349   -0.4076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2757   -0.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156    1.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -0.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576   -1.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889   -0.1744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9747    0.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5946   -0.1333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2762   -0.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2066    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426    0.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    1.9403    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  2  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  6  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
  4 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC3=C(NC4=C3C=CC=C4)C(=O)C[C@]([H])([C@]1([H])C(=O)OC)[C@](O)(CN2C)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O5/c1-11(24)21(27)10-23(2)16-8-13-12-6-4-5-7-15(12)22-19(13)17(25)9-14(21)18(16)20(26)28-3/h4-7,11,14,16,18,22,24,27H,8-10H2,1-3H3/t11-,14-,16+,18+,21+/m1/s1

> <INCHI_KEY>
OOKAGCWSEYUXAH-MNBMJRGPSA-N

> <FORMULA>
C21H26N2O5

> <MOLECULAR_WEIGHT>
386.448

> <EXACT_MASS>
386.184171945

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.328390163854706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,14R,15S,18S)-15-hydroxy-15-[(1R)-1-hydroxyethyl]-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7-tetraene-18-carboxylate

> <JCHEM_LOGP>
0.5023772143333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.247771968633218

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.27790818451525

> <JCHEM_PKA_STRONGEST_BASIC>
7.481943356726399

> <JCHEM_POLAR_SURFACE_AREA>
102.85999999999999

> <JCHEM_REFRACTIVITY>
103.44620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,14R,15S,18S)-15-hydroxy-15-[(1R)-1-hydroxyethyl]-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7-tetraene-18-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      15.701   1.678   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      14.767   0.453   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.638   1.639   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.041   1.825   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.854   0.813   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.782  -0.725   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.906  -1.894   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.536  -2.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.065  -0.761   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      15.448  -1.439   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      13.004   0.498   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.909   2.331   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.615   2.804   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.012  -0.743   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0      13.139  -3.548   0.000  0.00  0.00           H+0
HETATM   16  N   UNK     0      15.041  -2.730   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      15.090  -4.331   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.415  -1.913   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.219  -0.326   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.753   1.201   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.910  -0.249   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      19.182  -1.224   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.052   0.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.297  -1.133   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.451   0.154   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.413   1.356   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.913   0.064   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.222  -1.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.069  -2.599   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.606  -2.509   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.794   3.622   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15   16                                             
CONECT    9    8   10    2   11                                             
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15    8                                                            
CONECT   16    8   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    2   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    6   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25    5                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   24                                                       
CONECT   31    4                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆N₂O₅

Average Mass

386.4480 Da

Monoisotopic Mass

386.18417 Da

IUPAC Name

methyl (1S,14R,15S,18S)-15-hydroxy-15-[(1R)-1-hydroxyethyl]-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7-tetraene-18-carboxylate

Traditional Name

methyl (1S,14R,15S,18S)-15-hydroxy-15-[(1R)-1-hydroxyethyl]-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7-tetraene-18-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(NC4=C3C=CC=C4)C(=O)C[C@]([H])([C@]1([H])C(=O)OC)[C@](O)(CN2C)[C@@H](C)O

InChI Identifier

InChI=1S/C21H26N2O5/c1-11(24)21(27)10-23(2)16-8-13-12-6-4-5-7-15(12)22-19(13)17(25)9-14(21)18(16)20(26)28-3/h4-7,11,14,16,18,22,24,27H,8-10H2,1-3H3/t11-,14-,16+,18+,21+/m1/s1

InChI Key

OOKAGCWSEYUXAH-MNBMJRGPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2024-05-04	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 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, 600 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, 600 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, 151 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, 600 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tabernaemontana polyneura		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	0.5	ChemAxon
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	7.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.45 m³·mol⁻¹	ChemAxon
Polarizability	40.33 Å³	ChemAxon
Number of Rings	4	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

Showing NP-Card for Polyneurine N (NP0332063)

MOL for NP0332063 (Polyneurine N)

3D MOL for NP0332063 (Polyneurine N)

3D SDF for NP0332063 (Polyneurine N)

3D-SDF for NP0332063 (Polyneurine N)

PDB for NP0332063 (Polyneurine N)

3D PDB for NP0332063 (Polyneurine N)

SMILES for NP0332063 (Polyneurine N)

INCHI for NP0332063 (Polyneurine N)

Structure for NP0332063 (Polyneurine N)

3D Structure for NP0332063 (Polyneurine N)