NP-MRD: Showing NP-Card for NSC 381101 (NP0061429)

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Record Information

Version

2.0

Created at

2022-04-28 06:13:23 UTC

Updated at

2022-04-28 06:13:23 UTC

NP-MRD ID

NP0061429

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NSC 381101

Description

(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20,28,31-hexahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]Tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review very few articles have been published on (7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20,28,31-hexahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]Tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208132D          

 50 52  0  0  1  0            999 V2000
   15.6425    1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9571    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8286   -1.5240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  7 50  1  6  0  0  0
M  END

     RDKit          3D

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  9 61  1  6
 10 62  1  0
 10 63  1  0
 10 64  1  0
  8 60  1  0
  7 59  1  0
  5 57  1  6
  6 58  1  0
  4 55  1  0
  4 56  1  0
  3 54  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 46 94  1  0
 46 95  1  0
 44 92  1  1
 45 93  1  0
M  END


  Mrv1652304282208132D          

 50 52  0  0  1  0            999 V2000
   15.6425    1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9571    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7512    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0944    0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9181    0.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0502   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8286   -1.5240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4403   -2.2595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9021   -2.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2351   -3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4728   -3.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6474   -3.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8089   -3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9900   -3.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2257   -3.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016   -4.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5591   -2.8766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1601   -2.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7683   -1.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845   -0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2041   -0.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7958   -0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1818   -1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665   -1.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7507   -2.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2022    0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8084    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6221    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0479    1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847    0.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011    1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8788    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5389    3.1844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3111    3.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1347    3.6705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9739    3.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7860    3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5261    2.9833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1554    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0074    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0837    4.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0711    4.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1089    3.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6817    2.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088    1.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5578   -1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1240   -2.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5955   -1.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  1 41  1  0  0  0  0
 40 42  1  1  0  0  0
 37 43  1  1  0  0  0
 36 44  1  1  0  0  0
 35 45  1  6  0  0  0
 33 46  1  0  0  0  0
 29 47  1  0  0  0  0
 19 48  1  0  0  0  0
  8 49  1  1  0  0  0
  7 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0061429

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1\C=C/C=C\C=C/C(=O)NC2=C(O)C(=O)C3=C(C=C(C)C(O)=C3C(=O)\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C\C=C(C)/C(=O)C[C@@H]1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H45NO10/c1-20-11-9-7-8-10-12-30(44)40-33-37(48)27-18-25(6)36(47)32(31(27)38(49)39(33)50)35(46)24(5)17-23(4)34(45)22(3)14-16-26(41)15-13-21(2)29(43)19-28(20)42/h7-14,16-18,20,22-23,26,28,34,41-42,45,47,50H,15,19H2,1-6H3,(H,40,44)/b8-7-,11-9-,12-10-,16-14-,21-13-,24-17-/t20-,22-,23-,26-,28-,34-/m0/s1

> <INCHI_KEY>
ODRXJBTZWPWLEA-ROZWUIDJSA-N

> <FORMULA>
C39H45NO10

> <MOLECULAR_WEIGHT>
687.786

> <EXACT_MASS>
687.304346653

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
72.76900378343987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20,31-pentahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.317351533000002

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.952386753785516

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.33030894148444

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7503720288792662

> <JCHEM_POLAR_SURFACE_AREA>
198.52999999999997

> <JCHEM_REFRACTIVITY>
198.41340000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20,31-pentahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      29.199   3.198   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.787   1.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.269   2.163   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.043   0.206   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      31.580   0.292   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      29.960  -1.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.547  -2.845   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.822  -4.218   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.817  -5.405   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.572  -6.352   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.149  -7.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.608  -7.333   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.043  -7.317   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.515  -6.972   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.088  -6.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.296  -7.656   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      17.844  -5.370   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      17.099  -3.963   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.234  -2.886   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.891  -1.370   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      19.048  -0.353   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.419  -0.831   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.273  -1.905   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.617  -3.449   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.468  -4.473   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.793  -1.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.444   0.103   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.972   0.555   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.576   1.151   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.095   0.750   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.889   2.180   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.265   1.488   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.549   3.633   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.440   4.945   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.673   5.944   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.114   6.580   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.651   6.852   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.218   6.771   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.734   6.340   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.115   5.569   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.290   4.503   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      28.014   6.820   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      22.556   8.389   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      20.666   8.053   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.870   7.258   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.206   4.387   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.203   2.646   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      19.708  -3.333   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      30.098  -5.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      30.978  -3.413   0.000  0.00  0.00           O+0
CONECT    1    2   41                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   50                                                  
CONECT    8    7    9   49                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   48                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   18   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   47                                                  
CONECT   30   29   22   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   45                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40    1                                                       
CONECT   42   40                                                            
CONECT   43   37                                                            
CONECT   44   36                                                            
CONECT   45   35                                                            
CONECT   46   33                                                            
CONECT   47   29                                                            
CONECT   48   19                                                            
CONECT   49    8                                                            
CONECT   50    7                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₅NO₁₀

Average Mass

687.7860 Da

Monoisotopic Mass

687.30435 Da

IUPAC Name

(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20,31-pentahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1\C=C/C=C\C=C/C(=O)NC2=C(O)C(=O)C3=C(C=C(C)C(O)=C3C(=O)\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C\C=C(C)/C(=O)C[C@@H]1O)C2=O

InChI Identifier

InChI=1S/C39H45NO10/c1-20-11-9-7-8-10-12-30(44)40-33-37(48)27-18-25(6)36(47)32(31(27)38(49)39(33)50)35(46)24(5)17-23(4)34(45)22(3)14-16-26(41)15-13-21(2)29(43)19-28(20)42/h7-14,16-18,20,22-23,26,28,34,41-42,45,47,50H,15,19H2,1-6H3,(H,40,44)/b8-7-,11-9-,12-10-,16-14-,21-13-,24-17-/t20-,22-,23-,26-,28-,34-/m0/s1

InChI Key

ODRXJBTZWPWLEA-ROZWUIDJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
Vinylogous acid
Cyclic carboximidic acid
Cyclic ketone
Secondary alcohol
Ketone
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	3.61	ALOGPS
logP	4.32	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.33	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	198.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	198.41 m³·mol⁻¹	ChemAxon
Polarizability	72.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

62918144

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

Not Available

Showing NP-Card for NSC 381101 (NP0061429)

MOL for NP0061429 (NSC 381101)

3D MOL for NP0061429 (NSC 381101)

3D SDF for NP0061429 (NSC 381101)

3D-SDF for NP0061429 (NSC 381101)

PDB for NP0061429 (NSC 381101)

3D PDB for NP0061429 (NSC 381101)

SMILES for NP0061429 (NSC 381101)

INCHI for NP0061429 (NSC 381101)

Structure for NP0061429 (NSC 381101)

3D Structure for NP0061429 (NSC 381101)