NP-MRD: Showing NP-Card for Polyneurine O (NP0332069)

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Record Information

Version

1.0

Created at

2023-10-31 20:21:35 UTC

Updated at

2024-05-09 07:36:38 UTC

NP-MRD ID

NP0332069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyneurine O

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10312320212D          

 31 35  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
    7.0573   -0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1678    0.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423   -0.7499    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
    7.7958   -2.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879   -1.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2846   -2.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101   -0.8505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1923   -0.1810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7214    0.4940    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
    6.6605    1.5898    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
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 20 23  1  1  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 10312320212D          

 31 35  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
    7.0573   -0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1678    0.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423   -0.7499    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
    7.7958   -2.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879   -1.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2846   -2.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101   -0.8505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1923   -0.1810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7214    0.4940    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
    6.6605    1.5898    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
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 20 23  1  1  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>
NP0332069

> <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(O[C@@H]1C)[C@@H](O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O5/c1-10-21(28-10)13-9-16(24)18-12(11-6-4-5-7-14(11)22-18)8-15(23(2)20(21)26)17(13)19(25)27-3/h4-7,10,13,15,17,20,22,26H,8-9H2,1-3H3/t10?,13-,15+,17+,20-,21-/m1/s1

> <INCHI_KEY>
XYKAVVQBJVULGM-SNTNEJOQSA-N

> <FORMULA>
C21H24N2O5

> <MOLECULAR_WEIGHT>
384.432

> <EXACT_MASS>
384.168521881

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.90208243880829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1'S,2S,3R,14'R,16'R,18'S)-16'-hydroxy-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>
1.2998568449999988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.639955562245785

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.037722323787484

> <JCHEM_PKA_STRONGEST_BASIC>
5.862042632267991

> <JCHEM_POLAR_SURFACE_AREA>
95.16

> <JCHEM_REFRACTIVITY>
100.96600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'S,2S,3R,14'R,16'R,18'S)-16'-hydroxy-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      13.174  -0.292   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.380   1.520   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.120   1.706   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.026  -1.400   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      14.552  -5.381   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  O   UNK     0      17.331  -4.350   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.259  -1.588   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.159  -0.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.147   0.922   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.791  -1.742   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.294  -1.361   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.647   0.036   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.776   1.083   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       7.113   0.175   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.226  -1.084   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.873  -2.481   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.407  -2.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.433   2.968   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9   20                                             
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   20                                                  
CONECT   19   18                                                            
CONECT   20   18    2   21   23                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   20                                                       
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   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₂O₅

Average Mass

384.4320 Da

Monoisotopic Mass

384.16852 Da

IUPAC Name

methyl (1'S,2S,3R,14'R,16'R,18'S)-16'-hydroxy-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,3R,14'R,16'R,18'S)-16'-hydroxy-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(O[C@@H]1C)[C@@H](O)N2C

InChI Identifier

InChI=1S/C21H24N2O5/c1-10-21(28-10)13-9-16(24)18-12(11-6-4-5-7-14(11)22-18)8-15(23(2)20(21)26)17(13)19(25)27-3/h4-7,10,13,15,17,20,22,26H,8-9H2,1-3H3/t10?,13-,15+,17+,20-,21-/m1/s1

InChI Key

XYKAVVQBJVULGM-SNTNEJOQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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	2024-05-04	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	2024-05-04	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	2024-05-04	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	2024-05-04	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	2024-05-04	View Spectrum
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	2024-05-04	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
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	1.3	ChemAxon
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	5.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.16 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	100.97 m³·mol⁻¹	ChemAxon
Polarizability	39.9 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

Not Available

References

General References

Not Available

Showing NP-Card for Polyneurine O (NP0332069)

MOL for NP0332069 (Polyneurine O)

3D MOL for NP0332069 (Polyneurine O)

3D SDF for NP0332069 (Polyneurine O)

3D-SDF for NP0332069 (Polyneurine O)

PDB for NP0332069 (Polyneurine O)

3D PDB for NP0332069 (Polyneurine O)

SMILES for NP0332069 (Polyneurine O)

INCHI for NP0332069 (Polyneurine O)

Structure for NP0332069 (Polyneurine O)

3D Structure for NP0332069 (Polyneurine O)