NP-MRD: Showing NP-Card for Polyneurine M (NP0332071)

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Record Information

Version

2.0

Created at

2023-10-31 20:23:27 UTC

Updated at

2024-09-03 04:17:52 UTC

NP-MRD ID

NP0332071

Natural Product DOI

https://doi.org/10.57994/1199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyneurine M

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10312320232D          

 30 34  0  0  1  0            999 V2000
    8.5942    0.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026   -0.3227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4982    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577    0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006   -1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508   -1.5565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5343   -0.9103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2132   -1.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614    0.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537   -0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228   -2.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950   -2.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219   -2.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879   -1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101   -0.8505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1923   -0.1810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7619    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5310   -0.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    0.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106    0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    1.5918    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  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 19 22  1  6  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
  4 30  2  0  0  0  0
M  END


  Mrv2104 10312320232D          

 30 34  0  0  1  0            999 V2000
    8.5942    0.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026   -0.3227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4982    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577    0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006   -1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508   -1.5565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5343   -0.9103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2132   -1.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614    0.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537   -0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228   -2.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950   -2.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219   -2.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879   -1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101   -0.8505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1923   -0.1810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7619    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5310   -0.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    0.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106    0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    1.5918    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  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 19 22  1  6  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
  4 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332071

> <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@@]1(CN2C)O[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O4/c1-11-21(27-11)10-23(2)16-8-13-12-6-4-5-7-15(12)22-19(13)17(24)9-14(21)18(16)20(25)26-3/h4-7,11,14,16,18,22H,8-10H2,1-3H3/t11?,14-,16+,18+,21+/m1/s1

> <INCHI_KEY>
BRWYCRLKASLULK-WTNIYCJESA-N

> <FORMULA>
C21H24N2O4

> <MOLECULAR_WEIGHT>
368.433

> <EXACT_MASS>
368.173607261

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.967417004972056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1'S,2S,3S,14'R,18'S)-3,17'-dimethyl-12'-oxo-10',17'-diazaspiro[oxirane-2,15'-tetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadecane]-3'(11'),4'(9'),5',7'-tetraene-18'-carboxylate

> <JCHEM_LOGP>
1.6640807866666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.081016226229846

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.334266111497254

> <JCHEM_PKA_STRONGEST_BASIC>
7.181038881079914

> <JCHEM_POLAR_SURFACE_AREA>
74.93

> <JCHEM_REFRACTIVITY>
99.93610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'S,2S,3S,14'R,18'S)-3,17'-dimethyl-12'-oxo-10',17'-diazaspiro[oxirane-2,15'-tetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadecane]-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      16.043   0.471   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      14.938  -0.602   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.997   0.738   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.445   1.158   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.121   0.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.823  -1.178   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.761  -2.500   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.348  -2.906   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.064  -1.699   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      15.331  -2.574   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      13.204  -0.288   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.368   1.526   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.101   1.766   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.047  -1.403   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0      12.736  -4.319   0.000  0.00  0.00           H+0
HETATM   16  N   UNK     0      14.737  -3.791   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      14.601  -5.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.217  -3.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.259  -1.588   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.159  -0.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.222   0.852   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.791  -1.742   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.294  -1.361   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.647   0.036   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       9.776   1.083   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.113   0.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.226  -1.084   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.873  -2.481   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.407  -2.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.416   2.971   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   30                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7   23                                                  
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   22                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   19                                                       
CONECT   23    6   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24    5                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   23                                                       
CONECT   30    4                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₂O₄

Average Mass

368.4330 Da

Monoisotopic Mass

368.17361 Da

IUPAC Name

methyl (1'S,2S,3S,14'R,18'S)-3,17'-dimethyl-12'-oxo-10',17'-diazaspiro[oxirane-2,15'-tetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadecane]-3'(11'),4'(9'),5',7'-tetraene-18'-carboxylate

Traditional Name

methyl (1'S,2S,3S,14'R,18'S)-3,17'-dimethyl-12'-oxo-10',17'-diazaspiro[oxirane-2,15'-tetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadecane]-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@@]1(CN2C)O[C@H]1C

InChI Identifier

InChI=1S/C21H24N2O4/c1-11-21(27-11)10-23(2)16-8-13-12-6-4-5-7-15(12)22-19(13)17(24)9-14(21)18(16)20(25)26-3/h4-7,11,14,16,18,22H,8-10H2,1-3H3/t11?,14-,16+,18+,21+/m1/s1

InChI Key

BRWYCRLKASLULK-WTNIYCJESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 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, 400 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, 400 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, 400 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, 101 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, 400 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

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	1.66	ChemAxon
pKa (Strongest Acidic)	12.33	ChemAxon
pKa (Strongest Basic)	7.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.93 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.94 m³·mol⁻¹	ChemAxon
Polarizability	38.97 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

DOI: 10.1016/j.tet.2023.133706

Showing NP-Card for Polyneurine M (NP0332071)

MOL for NP0332071 (Polyneurine M)

3D MOL for NP0332071 (Polyneurine M)

3D SDF for NP0332071 (Polyneurine M)

3D-SDF for NP0332071 (Polyneurine M)

PDB for NP0332071 (Polyneurine M)

3D PDB for NP0332071 (Polyneurine M)

SMILES for NP0332071 (Polyneurine M)

INCHI for NP0332071 (Polyneurine M)

Structure for NP0332071 (Polyneurine M)

3D Structure for NP0332071 (Polyneurine M)