NP-MRD: Showing NP-Card for (4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate (NP0165152)

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Record Information

Version

2.0

Created at

2022-09-03 00:11:27 UTC

Updated at

2022-09-03 00:11:27 UTC

NP-MRD ID

NP0165152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

ZINOSTATIN, also known as neocarzinostatin, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. (4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate is found in Streptomyces lividans. (4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate was first documented in 2009 (PMID: 19864035). Based on a literature review a small amount of articles have been published on ZINOSTATIN (PMID: 26402250) (PMID: 24606040) (PMID: 22187203) (PMID: 19037997).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032202112D          

 48 54  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309032202112D          

 48 54  0  0  1  0            999 V2000
   -3.5804   -2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -2.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -1.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8396   -1.0039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2265   -1.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -1.3010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -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  1  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  2  0  0  0  0  0  0  0  0  0
    1.7760    1.8230    0.0000 C   0  0  1  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  1  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  2  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  2  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  2  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
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  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  1  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  1  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  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0165152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]1[C@H](OC(=O)C2=C3C=C(OC)C=C(C)C3=CC=C2O)C=C2C#C[C@@]3(O[C@@H]3C#CCC12)[C@H]1COC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H35NO12/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/h8-9,12-14,17,21,24-26,28-31,33,36-39H,6,15H2,1-4H3/t17-,21?,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1

> <INCHI_KEY>
BLXZMHNVKCEIJX-PNKAXBHOSA-N

> <FORMULA>
C35H35NO12

> <MOLECULAR_WEIGHT>
661.66

> <EXACT_MASS>
661.215925571

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
67.49652398454164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
3.905413973387994

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.96270154476187

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.519413760044976

> <JCHEM_PKA_STRONGEST_BASIC>
8.099477437858923

> <JCHEM_POLAR_SURFACE_AREA>
174.76999999999998

> <JCHEM_REFRACTIVITY>
166.6081

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-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

Value	Source
Neocarzinostatin	Kegg

Chemical Formula

C₃₅H₃₅NO₁₂

Average Mass

661.6600 Da

Monoisotopic Mass

661.21593 Da

IUPAC Name

(4S,6R,11R,12R)-11-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0^{4,6}]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]1[C@H](OC(=O)C2=C3C=C(OC)C=C(C)C3=CC=C2O)C=C2C#C[C@@]3(O[C@@H]3C#CCC12)[C@H]1COC(=O)O1

InChI Identifier

InChI=1S/C35H35NO12/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/h8-9,12-14,17,21,24-26,28-31,33,36-39H,6,15H2,1-4H3/t17-,21?,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1

InChI Key

BLXZMHNVKCEIJX-PNKAXBHOSA-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 lividans	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
logP	1.89	ALOGPS
logP	3.91	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	8.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	174.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	166.61 m³·mol⁻¹	ChemAxon
Polarizability	67.5 Å³	ChemAxon
Number of Rings	7	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

Not Available

Chemspider ID

4445619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282473

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Alphandery E, Grand-Dewyse P, Lefevre R, Mandawala C, Durand-Dubief M: Cancer therapy using nanoformulated substances: scientific, regulatory and financial aspects. Expert Rev Anticancer Ther. 2015;15(10):1233-55. doi: 10.1586/14737140.2015.1086647. [PubMed:26402250 ]
Wang Y, Du H, Zhai G: Recent advances in active hepatic targeting drug delivery system. Curr Drug Targets. 2014 Jun;15(6):573-99. doi: 10.2174/1389450115666140309232100. [PubMed:24606040 ]
Okusaka T, Kasugai H, Ishii H, Kudo M, Sata M, Tanaka K, Shioyama Y, Chayama K, Kumada H, Yoshikawa M, Seki T, Saito H, Hayashi N, Shiratori K, Okita K, Sakaida I, Honda M, Kusumoto Y, Tsutsumi T, Sakata K: A randomized phase II trial of intra-arterial chemotherapy using SM-11355 (Miriplatin) for hepatocellular carcinoma. Invest New Drugs. 2012 Oct;30(5):2015-25. doi: 10.1007/s10637-011-9776-4. Epub 2011 Dec 21. [PubMed:22187203 ]
Okusaka T, Kasugai H, Shioyama Y, Tanaka K, Kudo M, Saisho H, Osaki Y, Sata M, Fujiyama S, Kumada T, Sato K, Yamamoto S, Hinotsu S, Sato T: Transarterial chemotherapy alone versus transarterial chemoembolization for hepatocellular carcinoma: a randomized phase III trial. J Hepatol. 2009 Dec;51(6):1030-6. doi: 10.1016/j.jhep.2009.09.004. Epub 2009 Oct 1. [PubMed:19864035 ]
Hanada M, Baba A, Tsutsumishita Y, Noguchi T, Yamaoka T: Intra-hepatic arterial administration with miriplatin suspended in an oily lymphographic agent inhibits the growth of human hepatoma cells orthotopically implanted in nude rats. Cancer Sci. 2009 Jan;100(1):189-94. doi: 10.1111/j.1349-7006.2008.01010.x. Epub 2008 Nov 24. [PubMed:19037997 ]
LOTUS database [Link]

Showing NP-Card for (4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate (NP0165152)

MOL for NP0165152 ((4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

3D MOL for NP0165152 ((4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

3D SDF for NP0165152 ((4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

3D-SDF for NP0165152 ((4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

PDB for NP0165152 ((4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

3D PDB for NP0165152 ((4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

SMILES for NP0165152 ((4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

INCHI for NP0165152 ((4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

Structure for NP0165152 ((4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)

3D Structure for NP0165152 ((4s,6r,11r,12r)-11-{[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4r)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate)