NP-MRD: Showing NP-Card for 9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one (NP0180833)

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Record Information

Version

2.0

Created at

2022-09-03 19:15:18 UTC

Updated at

2022-09-03 19:15:18 UTC

NP-MRD ID

NP0180833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one

Description

9-{14,16-Dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]Hexadeca-10(15),11,13-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]Docosa-2,6,8,10-tetraen-18-one belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 9-{14,16-Dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]Hexadeca-10(15),11,13-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]Docosa-2,6,8,10-tetraen-18-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191515042D          

 47 56  0  0  0  0            999 V2000
    5.4556   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703    0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3025    1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    1.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201    2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    0.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4584   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 26 68  1  0
M  END


  Mrv1533004191515042D          

 47 56  0  0  0  0            999 V2000
    5.4556   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703    0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025    1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    1.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201    2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    0.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    2.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027    1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    2.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661    2.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    3.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    4.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    5.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    4.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    5.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324    5.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058    4.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3296    4.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    3.9822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0023    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6948    3.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316    4.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073    4.7612    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  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  2  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 15 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 28 45  1  0  0  0  0
 39 45  1  0  0  0  0
 38 46  1  0  0  0  0
 28 46  1  0  0  0  0
 33 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C(=CC2=C1N(C)C1C=CC34CC(=O)OC33N(CCC213)CCC4)C12CCN(C)C3CCC(=O)N(C4=C(O)C=CC=C14)C23O

> <INCHI_IDENTIFIER>
InChI=1S/C36H40N4O7/c1-37-16-13-33(20-6-4-7-23(41)28(20)40-26(42)9-8-25(37)35(33,40)45)22-18-21-29(31(46-3)30(22)44)38(2)24-10-12-32-11-5-15-39-17-14-34(21,24)36(32,39)47-27(43)19-32/h4,6-7,10,12,18,24-25,41,44-45H,5,8-9,11,13-17,19H2,1-3H3

> <INCHI_KEY>
RBUKSOAHNGQJKB-UHFFFAOYSA-N

> <FORMULA>
C36H40N4O7

> <MOLECULAR_WEIGHT>
640.737

> <EXACT_MASS>
640.289699644

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.80145605521392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.5640878396696722

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.924758714781797

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.535561080513212

> <JCHEM_PKA_STRONGEST_BASIC>
7.592380770579754

> <JCHEM_POLAR_SURFACE_AREA>
126.25000000000001

> <JCHEM_REFRACTIVITY>
184.0245

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      10.184  -0.562   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.585   0.924   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.497   2.015   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.898   3.502   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.093   2.531   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.811   4.593   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.323   4.196   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.922   2.709   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.009   1.619   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.308   0.248   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.005  -1.126   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.787   0.491   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.589  -0.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.152   0.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.913   1.599   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.078   1.976   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.238   3.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.436   4.642   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.072   4.176   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.683   4.500   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.520   3.208   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.549   2.012   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.112   2.566   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.562   4.005   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.024   3.927   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.057   5.125   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.623   2.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.212   6.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.690   5.841   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.723   7.039   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       7.277   8.476   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       6.310   9.674   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.798   8.715   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.909  10.180   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.447  10.097   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.144   8.724   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.682   8.641   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      11.303   7.433   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      11.700   5.945   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.071   5.244   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.364   6.081   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.149   3.706   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.856   2.869   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.485   3.571   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.407   5.109   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.766   7.516   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.467   8.887   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23   27                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    8   12   23                                             
CONECT   23   22   15   19   24                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   15                                                       
CONECT   28    6   29   45   46                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   28   39                                                  
CONECT   46   38   28   33   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀N₄O₇

Average Mass

640.7370 Da

Monoisotopic Mass

640.28970 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(=CC2=C1N(C)C1C=CC34CC(=O)OC33N(CCC213)CCC4)C12CCN(C)C3CCC(=O)N(C4=C(O)C=CC=C14)C23O

InChI Identifier

InChI=1S/C36H40N4O7/c1-37-16-13-33(20-6-4-7-23(41)28(20)40-26(42)9-8-25(37)35(33,40)45)22-18-21-29(31(46-3)30(22)44)38(2)24-10-12-32-11-5-15-39-17-14-34(21,24)36(32,39)47-27(43)19-32/h4,6-7,10,12,18,24-25,41,44-45H,5,8-9,11,13-17,19H2,1-3H3

InChI Key

RBUKSOAHNGQJKB-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Glycosyl compound
O-glycosyl compound
Delta valerolactone
Delta_valerolactone
Oxane
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.6	ALOGPS
logP	2.56	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.54	ChemAxon
pKa (Strongest Basic)	7.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	184.02 m³·mol⁻¹	ChemAxon
Polarizability	65.8 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one (NP0180833)

MOL for NP0180833 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one)

3D MOL for NP0180833 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one)

3D SDF for NP0180833 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one)

3D-SDF for NP0180833 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one)

PDB for NP0180833 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one)

3D PDB for NP0180833 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one)

SMILES for NP0180833 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one)

INCHI for NP0180833 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one)

Structure for NP0180833 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one)

3D Structure for NP0180833 (9-{14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-8-hydroxy-7-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-2,6(11),7,9-tetraen-18-one)