NP-MRD: Showing NP-Card for Lavendustin A (NP0014385)

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Record Information

Version

2.0

Created at

2021-01-05 23:34:08 UTC

Updated at

2021-07-15 17:17:09 UTC

NP-MRD ID

NP0014385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lavendustin A

Provided By

NPAtlas

Description

Lavendustin A belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Lavendustin A is found in Streptomyces. Lavendustin A was first documented in 1989 (PMID: 2614420). Based on a literature review very few articles have been published on Lavendustin A (PMID: 32536874) (PMID: 31906582) (PMID: 26808643) (PMID: 26164719) (PMID: 25650168) (PMID: 23066089).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119553D          

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     RDKit          3D

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  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1O[H])N(C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1O[H])C([H])([H])C1=C([H])C(O[H])=C([H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)

> <INCHI_KEY>
ULTTYPMRMMDONC-UHFFFAOYSA-N

> <FORMULA>
C21H19NO6

> <MOLECULAR_WEIGHT>
381.384

> <EXACT_MASS>
381.121237336

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.76472206768348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.452511710984076

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.026590243654224

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4733345208885757

> <JCHEM_PKA_STRONGEST_BASIC>
1.7482730769030528

> <JCHEM_POLAR_SURFACE_AREA>
121.46000000000001

> <JCHEM_REFRACTIVITY>
104.89160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.9649   -4.3250   -0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -3.4704   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -3.6513   -1.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -2.2839    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -1.3537   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -0.2177    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    0.6706   -0.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    1.9165    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    2.9028    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    2.6720   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    3.6646   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.8617    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    5.0820    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    4.1153    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    4.3281    1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    0.2828   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -0.8855   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -1.4705    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -2.5384    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -3.1212    1.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -3.0660   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   -2.4814   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985   -1.4179   -1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -0.8308   -3.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.0423    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -0.8126    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -1.9946    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047   -2.8370    1.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -3.1513   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -1.5877   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    1.7005    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    2.3889    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    1.7315   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    3.4520   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    5.6323    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    6.0418    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    5.2156    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -0.0069   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    1.1285   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -1.1079    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -3.8891    1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093   -3.9129   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   -2.8886   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -1.1734   -3.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.9589    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -0.6430    3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126   -3.6702    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  6 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  4  1  0
 14  9  1  0
 23 17  1  0
  3 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       2.965  -4.325  -0.322  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.134  -3.470  -0.645  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.406  -3.651  -1.827  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.906  -2.284   0.185  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.943  -1.354  -0.248  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.639  -0.218   0.430  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.359   0.671  -0.070  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.608   1.917   0.577  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.469   2.903   0.519  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   2.672  -0.149  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.635   3.665  -0.176  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.407   4.862   0.469  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.210   5.082   1.139  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.228   4.115   1.176  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.972   4.328   1.844  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.114   0.283  -1.224  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.008  -0.886  -0.949  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.105  -1.470   0.295  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.959  -2.538   0.490  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.051  -3.121   1.741  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.741  -3.066  -0.513  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.646  -2.481  -1.758  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.799  -1.418  -1.964  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.704  -0.831  -3.217  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.306   0.042   1.603  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.251  -0.813   2.084  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.550  -1.995   1.356  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.505  -2.837   1.863  0.00  0.00           O+0
HETATM   29  H   UNK     0       1.760  -3.151  -2.653  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.427  -1.588  -1.185  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.792   1.700   1.669  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.540   2.389   0.209  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.782   1.732  -0.642  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.548   3.452  -0.707  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.174   5.632   0.448  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.088   6.042   1.627  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.108   5.216   2.307  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.476  -0.007  -2.086  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.802   1.129  -1.505  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.529  -1.108   1.144  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.441  -3.889   1.990  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.409  -3.913  -0.329  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.256  -2.889  -2.553  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.252  -1.173  -3.991  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.073   0.959   2.166  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.804  -0.643   3.013  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.813  -3.670   1.484  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   29                                                       
CONECT    4    2    5   27                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   31   32                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11   33                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14   36                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14   37                                                       
CONECT   16    7   17   38   39                                             
CONECT   17   16   18   23                                                  
CONECT   18   17   19   40                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   41                                                       
CONECT   21   19   22   42                                                  
CONECT   22   21   23   43                                                  
CONECT   23   22   24   17                                                  
CONECT   24   23   44                                                       
CONECT   25    6   26   45                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   28    4                                                  
CONECT   28   27   47                                                       
CONECT   29    3                                                            
CONECT   30    5                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   18                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   28                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
    2.9649   -4.3250   -0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -3.4704   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -3.6513   -1.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -2.2839    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -1.3537   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -0.2177    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    0.6706   -0.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    1.9165    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    2.9028    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    2.6720   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    3.6646   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.8617    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    5.0820    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    4.1153    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    4.3281    1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    0.2828   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -0.8855   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -1.4705    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -2.5384    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -3.1212    1.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -3.0660   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   -2.4814   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985   -1.4179   -1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -0.8308   -3.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.0423    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -0.8126    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -1.9946    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047   -2.8370    1.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -3.1513   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -1.5877   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    1.7005    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    2.3889    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    1.7315   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    3.4520   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    5.6323    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    6.0418    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    5.2156    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -0.0069   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    1.1285   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -1.1079    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -3.8891    1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093   -3.9129   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   -2.8886   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -1.1734   -3.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.9589    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -0.6430    3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126   -3.6702    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  6 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  4  1  0
 14  9  1  0
 23 17  1  0
  3 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-{[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoate	HMDB
5-Amino-((N-2,5-dihydroxybenzyl)-n'-2-hydroxybenzyl)aminosalicylic acid	HMDB

Chemical Formula

C₂₁H₁₉NO₆

Average Mass

381.3840 Da

Monoisotopic Mass

381.12124 Da

IUPAC Name

5-{[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

Traditional Name

5-{[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(O)C=CC(=C1)N(CC1=CC=CC=C1O)CC1=C(O)C=CC(O)=C1

InChI Identifier

InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)

InChI Key

ULTTYPMRMMDONC-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, 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

Species Name	Source	Reference
Streptomyces	NPAtlas	2614420

Species Where Detected

Species Name	Source	Reference
Streptomyces griseolavendus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homomonocyclic 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	3.53	ALOGPS
logP	4.45	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	1.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	121.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.89 m³·mol⁻¹	ChemAxon
Polarizability	38.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013242

HMDB ID

HMDB0253995

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028455

Chemspider ID

3757

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

Onoda T, Iinuma H, Sasaki Y, Hamada M, Isshiki K, Naganawa H, Takeuchi T, Tatsuta K, Umezawa K: Isolation of a novel tyrosine kinase inhibitor, lavendustin A, from Streptomyces griseolavendus. J Nat Prod. 1989 Nov-Dec;52(6):1252-7. doi: 10.1021/np50066a009. [PubMed:2614420 ]
Westlund KN, Lu Y, Zhang L, Pappas TC, Zhang WR, Taglialatela G, McIlwrath SL, McNearney TA: Tyrosine Kinase Inhibitors Reduce NMDA NR1 Subunit Expression, Nuclear Translocation, and Behavioral Pain Measures in Experimental Arthritis. Front Physiol. 2020 May 27;11:440. doi: 10.3389/fphys.2020.00440. eCollection 2020. [PubMed:32536874 ]
Freund E, Liedtke KR, Miebach L, Wende K, Heidecke A, Kaushik NK, Choi EH, Partecke LI, Bekeschus S: Identification of Two Kinase Inhibitors with Synergistic Toxicity with Low-Dose Hydrogen Peroxide in Colorectal Cancer Cells in vitro. Cancers (Basel). 2020 Jan 2;12(1). pii: cancers12010122. doi: 10.3390/cancers12010122. [PubMed:31906582 ]
Reiner B, Wang W, Liu J, Xiong H: Platelet-activating factor attenuation of long-term potentiation in rat hippocampal slices via protein tyrosine kinase signaling. Neurosci Lett. 2016 Feb 26;615:83-7. doi: 10.1016/j.neulet.2016.01.033. Epub 2016 Jan 22. [PubMed:26808643 ]
Yang M, Zhao T, Lin J, Ju T, Zhang L: Inhibition of TRPM7 Attenuates Rat Aortic Smooth Muscle Cell Proliferation Induced by Angiotensin II: Role of Genistein. J Cardiovasc Pharmacol. 2015 Jul;66(1):16-24. doi: 10.1097/FJC.0000000000000238. [PubMed:26164719 ]
Nee Pathak ND, Kumar P, Lal B: Endocrine regulation of testosterone production by Leydig cells in the catfish, Clarias batrachus: probable mediators of growth hormone. Anim Reprod Sci. 2015 Mar;154:158-65. doi: 10.1016/j.anireprosci.2015.01.005. Epub 2015 Jan 28. [PubMed:25650168 ]
Rojas A, Wetherington J, Shaw R, Serrano G, Swanger S, Dingledine R: Activation of group I metabotropic glutamate receptors potentiates heteromeric kainate receptors. Mol Pharmacol. 2013 Jan;83(1):106-21. doi: 10.1124/mol.112.081802. Epub 2012 Oct 11. [PubMed:23066089 ]
Passmore JC, Fleming JT, Tyagi SC, Falcone JC: Tyrosine kinase receptor alteration of renal vasoconstriction in rats is sex- and age-related. Can J Physiol Pharmacol. 2012 Oct;90(10):1372-9. doi: 10.1139/y2012-093. Epub 2012 Jun 25. [PubMed:22724583 ]
Forrest CM, Addae JI, Murthy S, Darlington LG, Morris BJ, Stone TW: Molecular changes associated with hippocampal long-lasting depression induced by the serine protease subtilisin-A. Eur J Neurosci. 2011 Oct;34(8):1241-53. doi: 10.1111/j.1460-9568.2011.07853.x. [PubMed:21999580 ]

Showing NP-Card for Lavendustin A (NP0014385)

MOL for NP0014385 (Lavendustin A)

3D MOL for NP0014385 (Lavendustin A)

3D SDF for NP0014385 (Lavendustin A)

3D-SDF for NP0014385 (Lavendustin A)

PDB for NP0014385 (Lavendustin A)

3D PDB for NP0014385 (Lavendustin A)

SMILES for NP0014385 (Lavendustin A)

INCHI for NP0014385 (Lavendustin A)

Structure for NP0014385 (Lavendustin A)

3D Structure for NP0014385 (Lavendustin A)