NP-MRD: Showing NP-Card for n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid (NP0285095)

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Record Information

Version

2.0

Created at

2022-09-09 13:07:07 UTC

Updated at

2022-09-09 13:07:07 UTC

NP-MRD ID

NP0285095

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid

Description

CARZINOPHILIN, also known as carzinophyllin, belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings. n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid is found in Streptomyces sahachiroi. n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid was first documented in 2005 (PMID: 15863925). Based on a literature review very few articles have been published on CARZINOPHILIN.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215072D          

 46 50  0  0  0  0            999 V2000
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  3 46  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092215072D          

 46 50  0  0  0  0            999 V2000
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    1.3010    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    0.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   -0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -0.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.8748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    1.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    1.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    0.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    2.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044    3.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  5 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C(O)=NCC2(C)OC3(OC(=O)C2O)C(OC(NC3=O)=C(C=O)C(C)=O)C(O)C2CN2C(C)=O)=C2C=CC=C(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H33N3O12/c1-14-7-6-8-18-19(14)9-17(43-5)10-20(18)26(40)32-13-30(4)24(39)28(41)45-31(46-30)25(23(38)22-11-34(22)16(3)37)44-27(33-29(31)42)21(12-35)15(2)36/h6-10,12,22-25,38-39H,11,13H2,1-5H3,(H,32,40)(H,33,42)

> <INCHI_KEY>
GNGRYODSYNVRFD-UHFFFAOYSA-N

> <FORMULA>
C31H33N3O12

> <MOLECULAR_WEIGHT>
639.614

> <EXACT_MASS>
639.206423515

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
63.76644463298756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid

> <JCHEM_LOGP>
0.7109106086666673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.747357114395053

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.675004367265074

> <JCHEM_PKA_STRONGEST_BASIC>
3.3568982161280543

> <JCHEM_POLAR_SURFACE_AREA>
210.35999999999996

> <JCHEM_REFRACTIVITY>
165.9752000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.777  -8.836   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.777  -7.296   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.443  -6.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.443  -4.986   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.109  -4.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.109  -2.676   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.443  -1.906   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       0.224  -1.906   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.558  -2.676   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.892  -1.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.418  -3.353   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.902  -0.727   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.429   0.721   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.945   0.988   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.935  -0.192   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.452   0.076   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.408  -1.639   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.398  -2.819   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.912   0.453   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.385  -0.994   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -0.078   1.633   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.449   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.541   4.260   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.058   3.992   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.584   2.545   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.014   5.707   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.004   6.887   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.502   5.974   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.965   3.347   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.955   2.168   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.472   2.435   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.462   1.255   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.999   3.882   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.731   5.399   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       6.178   4.872   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       7.695   5.140   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.685   3.960   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.222   6.587   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.224  -4.986   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.558  -4.216   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.892  -4.986   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.892  -6.526   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.558  -7.296   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.558  -8.836   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.224  -6.526   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.109  -7.296   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   17                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   19   30                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   22   30                                                       
CONECT   30   29   13   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33   35                                                       
CONECT   35   34   33   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39    5   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   39   46                                                  
CONECT   46   45    3                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
Carzinophyllin	MeSH

Chemical Formula

C₃₁H₃₃N₃O₁₂

Average Mass

639.6140 Da

Monoisotopic Mass

639.20642 Da

IUPAC Name

N-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C(O)=NCC2(C)OC3(OC(=O)C2O)C(OC(NC3=O)=C(C=O)C(C)=O)C(O)C2CN2C(C)=O)=C2C=CC=C(C)C2=C1

InChI Identifier

InChI=1S/C31H33N3O12/c1-14-7-6-8-18-19(14)9-17(43-5)10-20(18)26(40)32-13-30(4)24(39)28(41)45-31(46-30)25(23(38)22-11-34(22)16(3)37)44-27(33-29(31)42)21(12-35)15(2)36/h6-10,12,22-25,38-39H,11,13H2,1-5H3,(H,32,40)(H,33,42)

InChI Key

GNGRYODSYNVRFD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sahachiroi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxamides

Alternative Parents

Substituents

1-naphthalenecarboxamide
Azaspirodecane
Anisole
Ketal
Alkyl aryl ether
Meta-dioxane
1,3-oxazinane
Beta-ketoaldehyde
Oxazinane
Acryloyl-group
Acetamide
Enone
Vinylogous ester
Vinylogous amide
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Ketene acetal or derivatives
Ketone
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Aziridine
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Acetal
Organonitrogen compound
Organooxygen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Aldehyde
Alcohol
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.71	ChemAxon
pKa (Strongest Acidic)	7.68	ChemAxon
pKa (Strongest Basic)	3.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	210.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.98 m³·mol⁻¹	ChemAxon
Polarizability	63.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017817

Chemspider ID

198325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

227922

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Konda-Yamada Y, Asano K, Satou T, Monma S, Sakayanagi M, Satou N, Takeda K, Harigaya Y: Application of intramolecular 1,3-dipolar cyclic addition of azide and olefin; construction of (pyrrolidine-2-ylidene)glycinate and glycinamides. Chem Pharm Bull (Tokyo). 2005 May;53(5):529-36. doi: 10.1248/cpb.53.529. [PubMed:15863925 ]
LOTUS database [Link]

Showing NP-Card for n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid (NP0285095)

MOL for NP0285095 (n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid)

3D MOL for NP0285095 (n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid)

3D SDF for NP0285095 (n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid)

3D-SDF for NP0285095 (n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid)

PDB for NP0285095 (n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid)

3D PDB for NP0285095 (n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid)

SMILES for NP0285095 (n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid)

INCHI for NP0285095 (n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid)

Structure for NP0285095 (n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid)

3D Structure for NP0285095 (n-({7-[(1-acetylaziridin-2-yl)(hydroxy)methyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-2-methyl-4,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-2-yl}methyl)-3-methoxy-5-methylnaphthalene-1-carboximidic acid)