NP-MRD: Showing NP-Card for Benzomalvin A (NP0022231)

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Record Information

Version

2.0

Created at

2021-01-06 07:26:50 UTC

Updated at

2021-07-15 17:38:29 UTC

NP-MRD ID

NP0022231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Benzomalvin A

Provided By

NPAtlas

Description

Benzomalvin A is found in Aspergillus terreus and Penicillium sp.. Benzomalvin A was first documented in 1994 (PMID: 7518818). Based on a literature review very few articles have been published on Benzomalvin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105223D          

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     RDKit          3D

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 28 29  2  0  0  0  0
 22  2  1  0  0  0  0
 29 24  1  0  0  0  0
 10  5  1  0  0  0  0
 20 11  1  0  0  0  0
 19 14  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  1  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)C2=C([H])C([H])=C([H])C([H])=C2N2C(=O)C3=C([H])C([H])=C([H])C([H])=C3N=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H19N3O2/c1-26-21(15-16-9-3-2-4-10-16)22-25-19-13-7-5-11-17(19)24(29)27(22)20-14-8-6-12-18(20)23(26)28/h2-14,21H,15H2,1H3/t21-/m0/s1

> <INCHI_KEY>
YYWUABJYAOCACI-NRFANRHFSA-N

> <FORMULA>
C24H19N3O2

> <MOLECULAR_WEIGHT>
381.435

> <EXACT_MASS>
381.147726864

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12235414192982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10S)-10-benzyl-9-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.879487074

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.735663033802236

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6030327117030811

> <JCHEM_POLAR_SURFACE_AREA>
52.980000000000004

> <JCHEM_REFRACTIVITY>
113.48980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S)-10-benzyl-9-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.9689   -1.2681   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -1.2309   -0.7899 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -2.4995   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -3.5047   -1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -2.7597    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -4.0385    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -4.3414    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -3.3387    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622   -2.0219    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -1.7678    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -0.3910    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    0.3447   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.6105   -0.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    2.1781   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    3.5200   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    4.1101   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    3.3258   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    2.0067   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    1.4189   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    0.0847   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.5882   -0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -0.1178    0.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6184    1.0631   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    0.9604    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    0.9318    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    0.8794    1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761    0.8519    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    0.8809   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    0.9353   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -2.0643   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -0.3552   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -1.5818   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -4.7641    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -5.3667    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   -3.5770    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -1.2522    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    4.0974   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    5.1632   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    3.7904   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2169    1.3560   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -0.5563    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.8941    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    1.5286   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    0.9537    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    0.8578    2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8376    0.8094    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    0.8600   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    0.9727   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22  2  1  0
 29 24  1  0
 10  5  1  0
 20 11  1  0
 19 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 22 41  1  1
 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  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  C   UNK     0       1.969  -1.268  -1.850  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.024  -1.231  -0.790  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.309  -2.499  -0.663  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.785  -3.505  -1.235  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.933  -2.760   0.070  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.135  -4.038   0.474  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.241  -4.341   1.236  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.148  -3.339   1.590  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.962  -2.022   1.188  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.862  -1.768   0.435  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.824  -0.391   0.033  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.674   0.345  -0.092  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.771   1.611  -0.441  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.990   2.178  -0.674  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.076   3.520  -1.041  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.296   4.110  -1.281  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.420   3.326  -1.144  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.363   2.007  -0.785  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.134   1.419  -0.546  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.032   0.085  -0.179  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.056  -0.588  -0.079  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.762  -0.118   0.051  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.618   1.063  -0.005  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.033   0.960   0.317  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.457   0.932   1.644  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.790   0.879   1.901  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.776   0.852   0.937  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.348   0.881  -0.368  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.982   0.935  -0.674  0.00  0.00           C+0
HETATM   30  H   UNK     0       1.634  -2.064  -2.590  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.997  -0.355  -2.472  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.976  -1.582  -1.528  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.385  -4.764   0.159  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.371  -5.367   1.538  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.010  -3.577   2.186  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.600  -1.252   1.506  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.143   4.097  -1.134  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.340   5.163  -1.567  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.377   3.790  -1.332  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.217   1.356  -0.666  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.729  -0.556   1.121  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.217   1.894   0.658  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.484   1.529  -1.035  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.679   0.954   2.386  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.101   0.858   2.939  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.838   0.809   1.197  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.106   0.860  -1.141  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.747   0.973  -1.750  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   22                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11    5                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   37                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18   39                                                  
CONECT   18   17   19   40                                                  
CONECT   19   18   20   14                                                  
CONECT   20   19   21   11                                                  
CONECT   21   20                                                            
CONECT   22   12   23    2   41                                             
CONECT   23   22   24   42   43                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   44                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28   46                                                  
CONECT   28   27   29   47                                                  
CONECT   29   28   24   48                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   23                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   29                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

RDKit          3D

48 52  0  0  0  0  0  0  0  0999 V2000
    1.9689   -1.2681   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -1.2309   -0.7899 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -2.4995   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -3.5047   -1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -2.7597    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -4.0385    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -4.3414    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -3.3387    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622   -2.0219    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -1.7678    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -0.3910    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    0.3447   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.6105   -0.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    2.1781   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    3.5200   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    4.1101   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    3.3258   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    2.0067   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    1.4189   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    0.0847   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.5882   -0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -0.1178    0.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6184    1.0631   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    0.9604    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    0.9318    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    0.8794    1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761    0.8519    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    0.8809   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    0.9353   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -2.0643   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -0.3552   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -1.5818   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -4.7641    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -5.3667    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   -3.5770    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -1.2522    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    4.0974   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    5.1632   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    3.7904   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2169    1.3560   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -0.5563    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.8941    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    1.5286   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    0.9537    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    0.8578    2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8376    0.8094    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    0.8600   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    0.9727   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22  2  1  0
 29 24  1  0
 10  5  1  0
 20 11  1  0
 19 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 22 41  1  1
 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₁₉N₃O₂

Average Mass

381.4350 Da

Monoisotopic Mass

381.14773 Da

IUPAC Name

(10S)-10-benzyl-9-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

Traditional Name

(10S)-10-benzyl-9-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

CAS Registry Number

Not Available

SMILES

CN1[C@@H](CC2=CC=CC=C2)C2=NC3=CC=CC=C3C(=O)N2C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C24H19N3O2/c1-26-21(15-16-9-3-2-4-10-16)22-25-19-13-7-5-11-17(19)24(29)27(22)20-14-8-6-12-18(20)23(26)28/h2-14,21H,15H2,1H3/t21-/m0/s1

InChI Key

YYWUABJYAOCACI-NRFANRHFSA-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
Aspergillus terreus	Fungi	KNApSAcK
Penicillium sp.	NPAtlas	7518818

Chemical Taxonomy

Classification

Not classified

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	2.7	ALOGPS
logP	3.88	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.74	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	113.49 m³·mol⁻¹	ChemAxon
Polarizability	42.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003753

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016956

Chemspider ID

8243946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10068406

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sun HH, Barrow CJ, Sedlock DM, Gillum AM, Cooper R: Benzomalvins, new substance P inhibitors from a Penicillium sp. J Antibiot (Tokyo). 1994 May;47(5):515-22. doi: 10.7164/antibiotics.47.515. [PubMed:7518818 ]

Showing NP-Card for Benzomalvin A (NP0022231)

MOL for NP0022231 (Benzomalvin A)

3D MOL for NP0022231 (Benzomalvin A)

3D SDF for NP0022231 (Benzomalvin A)

3D-SDF for NP0022231 (Benzomalvin A)

PDB for NP0022231 (Benzomalvin A)

3D PDB for NP0022231 (Benzomalvin A)

SMILES for NP0022231 (Benzomalvin A)

INCHI for NP0022231 (Benzomalvin A)

Structure for NP0022231 (Benzomalvin A)

3D Structure for NP0022231 (Benzomalvin A)