NP-MRD: Showing NP-Card for 3-bromounguidepside A (NP0017887)

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Record Information

Version

2.0

Created at

2021-01-06 02:31:13 UTC

Updated at

2021-07-15 17:26:43 UTC

NP-MRD ID

NP0017887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-bromounguidepside A

Provided By

NPAtlas

Description

3-bromounguidepside A is found in Aspergillus unguis. Based on a literature review very few articles have been published on 4-(3-bromo-2,4-dihydroxy-6-methylbenzoyloxy)-6-(but-2-en-2-yl)-2-hydroxy-3-methylbenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104283D          

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M  END

     RDKit          3D

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  Mrv1652306242104283D          

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  6 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 24 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C(=C(OC(=O)C2=C(C([H])=C(O[H])C(Br)=C2O[H])C([H])([H])[H])C([H])=C1\C(=C(\[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H19BrO7/c1-5-8(2)11-7-13(10(4)17(23)15(11)19(25)26)28-20(27)14-9(3)6-12(22)16(21)18(14)24/h5-7,22-24H,1-4H3,(H,25,26)/b8-5-

> <INCHI_KEY>
MJFCVCNVEUJZBV-UHFFFAOYSA-N

> <FORMULA>
C20H19BrO7

> <MOLECULAR_WEIGHT>
451.269

> <EXACT_MASS>
450.031416

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12498691822111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3-bromo-2,4-dihydroxy-6-methylbenzoyloxy)-6-[(2Z)-but-2-en-2-yl]-2-hydroxy-3-methylbenzoic acid

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
6.899895243333333

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.340753693598184

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6517144272190354

> <JCHEM_PKA_STRONGEST_BASIC>
-4.729668886573596

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
108.40679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-bromo-2,4-dihydroxy-6-methylbenzoyloxy)-6-[(2Z)-but-2-en-2-yl]-2-hydroxy-3-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -3.4317   -1.3193    1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -1.3430    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.4915   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342   -0.7385   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    0.4187   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.0778    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.6914    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.2654    0.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -0.3052   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -0.4535   -1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -0.7449    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.3183   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -1.4802   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251   -1.7454    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -1.6142    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929   -2.0303    1.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799   -1.0589    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289   -0.8640    4.0783 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -0.6263    1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.0799    2.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    1.9866   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    2.8603   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    2.4931   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    3.8097   -1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    1.7024   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    2.3737   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794    1.9147   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813    3.7547   -1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -2.1472    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -0.3656    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -1.4806    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175   -2.0975    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131   -1.8453   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -0.5404   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -0.2310   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -1.1077    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -1.9568   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -2.1961   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -0.5093   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9512   -2.1926   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4459   -2.4426    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.2938    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    3.4100   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114    3.5954    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    2.2256   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431    4.3961   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786    4.0351   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
  7 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25  5  1  0
 19 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 24 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  C   UNK     0      -3.432  -1.319   1.997  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.160  -1.343   0.716  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.941  -0.492  -0.287  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.834  -0.739  -1.482  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.810   0.419  -0.339  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.568  -0.078   0.147  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.443   0.691   0.198  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.789   0.265   0.661  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.771  -0.305  -0.084  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.520  -0.454  -1.312  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.064  -0.745   0.437  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.997  -1.318  -0.423  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.665  -1.480  -1.880  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.225  -1.745   0.027  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.563  -1.614   1.349  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.793  -2.030   1.855  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.680  -1.059   2.222  0.00  0.00           C+0
HETATM   18 Br   UNK     0       5.129  -0.864   4.078  0.00  0.00          Br+0
HETATM   19  C   UNK     0       3.430  -0.626   1.756  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.595  -0.080   2.684  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.560   1.987  -0.248  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.640   2.860  -0.214  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.742   2.493  -0.720  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.845   3.810  -1.170  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.917   1.702  -0.773  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.141   2.374  -1.202  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.279   1.915  -1.326  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.081   3.755  -1.541  0.00  0.00           O+0
HETATM   29  H   UNK     0      -2.710  -2.147   2.138  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.890  -0.366   2.184  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.193  -1.481   2.825  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.918  -2.098   0.582  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.713  -1.845  -1.764  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.855  -0.540  -1.202  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.462  -0.231  -2.369  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.521  -1.108   0.458  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.552  -1.957  -2.390  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.843  -2.196  -2.050  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.556  -0.509  -2.400  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.951  -2.193  -0.646  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.446  -2.443   1.201  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.702   0.294   2.662  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.743   3.410  -1.188  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.611   3.595   0.595  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.570   2.226  -0.152  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.043   4.396  -1.149  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.779   4.035  -2.465  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   33   34   35                                             
CONECT    5    3    6   25                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   37   38   39                                             
CONECT   14   12   15   40                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   41                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   11                                                  
CONECT   20   19   42                                                       
CONECT   21    7   22   23                                                  
CONECT   22   21   43   44   45                                             
CONECT   23   21   24   25                                                  
CONECT   24   23   46                                                       
CONECT   25   23   26    5                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   47                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    6                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   20                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   24                                                            
CONECT   47   28                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
   -3.4317   -1.3193    1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -1.3430    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.4915   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342   -0.7385   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    0.4187   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.0778    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.6914    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.2654    0.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -0.3052   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -0.4535   -1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -0.7449    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.3183   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -1.4802   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251   -1.7454    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -1.6142    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929   -2.0303    1.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799   -1.0589    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289   -0.8640    4.0783 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -0.6263    1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.0799    2.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    1.9866   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    2.8603   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    2.4931   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    3.8097   -1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    1.7024   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    2.3737   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794    1.9147   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813    3.7547   -1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -2.1472    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -0.3656    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -1.4806    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175   -2.0975    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131   -1.8453   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -0.5404   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -0.2310   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -1.1077    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -1.9568   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -2.1961   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -0.5093   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9512   -2.1926   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4459   -2.4426    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.2938    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    3.4100   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114    3.5954    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    2.2256   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431    4.3961   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786    4.0351   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
  7 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25  5  1  0
 19 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 28 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-(3-Bromo-2,4-dihydroxy-6-methylbenzoyloxy)-6-(but-2-en-2-yl)-2-hydroxy-3-methylbenzoate	Generator

Chemical Formula

C₂₀H₁₉BrO₇

Average Mass

451.2690 Da

Monoisotopic Mass

450.03142 Da

IUPAC Name

4-(3-bromo-2,4-dihydroxy-6-methylbenzoyloxy)-6-[(2Z)-but-2-en-2-yl]-2-hydroxy-3-methylbenzoic acid

Traditional Name

4-(3-bromo-2,4-dihydroxy-6-methylbenzoyloxy)-6-[(2Z)-but-2-en-2-yl]-2-hydroxy-3-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC=C(C)C1=CC(OC(=O)C2=C(O)C(Br)=C(O)C=C2C)=C(C)C(O)=C1C(O)=O

InChI Identifier

InChI=1S/C20H19BrO7/c1-5-8(2)11-7-13(10(4)17(23)15(11)19(25)26)28-20(27)14-9(3)6-12(22)16(21)18(14)24/h5-7,22-24H,1-4H3,(H,25,26)

InChI Key

MJFCVCNVEUJZBV-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
Aspergillus unguis	NPAtlas	29634062

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	4.19	ALOGPS
logP	6.9	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.41 m³·mol⁻¹	ChemAxon
Polarizability	42.12 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA027778

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

146684028

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3-bromounguidepside A (NP0017887)

MOL for NP0017887 (3-bromounguidepside A)

3D MOL for NP0017887 (3-bromounguidepside A)

3D SDF for NP0017887 (3-bromounguidepside A)

3D-SDF for NP0017887 (3-bromounguidepside A)

PDB for NP0017887 (3-bromounguidepside A)

3D PDB for NP0017887 (3-bromounguidepside A)

SMILES for NP0017887 (3-bromounguidepside A)

INCHI for NP0017887 (3-bromounguidepside A)

Structure for NP0017887 (3-bromounguidepside A)

3D Structure for NP0017887 (3-bromounguidepside A)