NP-MRD: Showing NP-Card for 11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate (NP0321943)

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Record Information

Version

2.0

Created at

2022-09-12 00:25:31 UTC

Updated at

2022-09-12 00:25:31 UTC

NP-MRD ID

NP0321943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

Description

Neocarzinostatin chromophore belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate is found in Streptomyces carzinostaticus. 11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate was first documented in 2010 (PMID: 20735485). Based on a literature review a small amount of articles have been published on Neocarzinostatin chromophore (PMID: 33554043) (PMID: 32533610) (PMID: 26927829) (PMID: 20336247).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122202252D          

 48 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122202252D          

 48 54  0  0  0  0            999 V2000
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   -0.1870   -0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    2.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    2.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    1.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -2.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -2.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -3.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -3.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -5.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -5.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -6.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545   -5.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545   -4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -3.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834   -4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -3.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -0.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789    0.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -0.9618    0.0000 O   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  1  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
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  3  0  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 40 41  1  0  0  0  0
 28 41  2  0  0  0  0
 33 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1C(OC2C(OC(=O)C3=C4C=C(OC)C=C(C)C4=CC=C3O)C=C3C#CC4(OC4C#CC=C23)C2COC(=O)O2)OC(C)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3

> <INCHI_KEY>
QZGIWPZCWHMVQL-UHFFFAOYSA-N

> <FORMULA>
C35H33NO12

> <MOLECULAR_WEIGHT>
659.644

> <EXACT_MASS>
659.200275507

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
64.84401329606034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

> <JCHEM_LOGP>
3.577802187586125

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.962270865812911

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.519114183301056

> <JCHEM_PKA_STRONGEST_BASIC>
8.098781932113795

> <JCHEM_POLAR_SURFACE_AREA>
174.76999999999998

> <JCHEM_REFRACTIVITY>
167.38110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.683  -4.332   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.219  -3.856   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.899  -2.350   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.434  -1.874   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.290  -2.904   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.825  -2.429   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.349  -0.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.529   0.026   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.796   1.543   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.026   2.876   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.421   3.403   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.601   4.393   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.868   2.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.315   3.403   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.740   4.883   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.279   4.937   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.805   3.490   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.286   3.065   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.592   2.542   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.638   1.543   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.371   0.026   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.191  -0.964   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.667  -2.429   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.421  -3.334   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.421  -4.874   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.913  -5.644   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.246  -4.874   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.913  -7.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.246  -7.954   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.580  -7.184   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.246  -9.494   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.913 -10.264   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.421  -9.494   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.755 -10.264   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.755 -11.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.088  -9.494   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.088  -7.954   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.422  -7.184   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.756  -7.954   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.755  -7.184   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.421  -7.954   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.114  -0.368   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.258   0.663   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.938   2.169   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.723   0.187   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.867   1.217   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.043  -1.319   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.508  -1.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   13                                                       
CONECT   13   12   11   14   20                                             
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   14                                                       
CONECT   20   13   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    7   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23    6   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   41                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   28   33                                                  
CONECT   42    4   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    3   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₃NO₁₂

Average Mass

659.6440 Da

Monoisotopic Mass

659.20028 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CNC1C(OC2C(OC(=O)C3=C4C=C(OC)C=C(C)C4=CC=C3O)C=C3C#CC4(OC4C#CC=C23)C2COC(=O)O2)OC(C)C(O)C1O

InChI Identifier

InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3

InChI Key

QZGIWPZCWHMVQL-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 carzinostaticus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
1-naphthalenecarboxylic acid or derivatives
Glycosyl compound
2-naphthol
O-glycosyl compound
Naphthalene
Salicylic acid or derivatives
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Carbonic acid diester
Oxane
Benzenoid
Ynone
Meta-dioxolane
Vinylogous acid
Carbonic acid derivative
1,2-diol
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Secondary aliphatic amine
Oxirane
Ether
Organonitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Organic nitrogen 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

External Links

HMDB ID

HMDB0255490

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3817440

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4626831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Adhikari A, Shen B, Rader C: Challenges and Opportunities to Develop Enediyne Natural Products as Payloads for Antibody-Drug Conjugates. Antib Ther. 2021 Jan;4(1):1-15. doi: 10.1093/abt/tbab001. Epub 2021 Jan 12. [PubMed:33554043 ]
Kitamura T, Shiroshita S, Takahashi D, Toshima K: 2-Naphthol Moiety of Neocarzinostatin Chromophore as a Novel Protein-Photodegrading Agent and Its Application as a H(2) O(2) -Activatable Photosensitizer. Chemistry. 2020 Nov 11;26(63):14351-14358. doi: 10.1002/chem.202000833. Epub 2020 Oct 6. [PubMed:32533610 ]
Surovtseva YV, Jairam V, Salem AF, Sundaram RK, Bindra RS, Herzon SB: Characterization of Cardiac Glycoside Natural Products as Potent Inhibitors of DNA Double-Strand Break Repair by a Whole-Cell Double Immunofluorescence Assay. J Am Chem Soc. 2016 Mar 23;138(11):3844-55. doi: 10.1021/jacs.6b00162. Epub 2016 Mar 9. [PubMed:26927829 ]
Hang VT, Oh TJ, Yamaguchi T, Sohng JK: In vivo characterization of NcsB3 to establish the complete biosynthesis of the naphthoic acid moiety of the neocarzinostatin chromophore. FEMS Microbiol Lett. 2010 Oct;311(2):119-25. doi: 10.1111/j.1574-6968.2010.02075.x. Epub 2010 Aug 23. [PubMed:20735485 ]
Wang B, Merz KM Jr: Importance of loop dynamics in the neocarzinostatin chromophore binding and release mechanisms. Phys Chem Chem Phys. 2010 Apr 14;12(14):3443-9. doi: 10.1039/b924951f. Epub 2010 Mar 10. [PubMed:20336247 ]
LOTUS database [Link]

Showing NP-Card for 11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate (NP0321943)

MOL for NP0321943 (11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

3D MOL for NP0321943 (11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

3D SDF for NP0321943 (11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

3D-SDF for NP0321943 (11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

PDB for NP0321943 (11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

3D PDB for NP0321943 (11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

SMILES for NP0321943 (11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

INCHI for NP0321943 (11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

Structure for NP0321943 (11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

3D Structure for NP0321943 (11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)