NP-MRD: Showing NP-Card for Lasiodipline E (NP0012515)

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Record Information

Version

2.0

Created at

2021-01-05 21:53:00 UTC

Updated at

2021-07-15 17:11:59 UTC

NP-MRD ID

NP0012515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lasiodipline E

Provided By

NPAtlas

Description

Lasiodipline E is found in Lasiodiplodia and Lasiodiplodia pseudotheobromae. Lasiodipline E was first documented in 2014 (PMID: 24529576). Based on a literature review very few articles have been published on Lasiodipline E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117093D          

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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0012515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@@]1(SC([H])([H])[H])N([H])C(=O)[C@@](SC([H])([H])[H])(N(C1=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N3O2S2/c1-16(23-3)14(21)19-17(24-4,15(22)20(16)2)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,18H,9H2,1-4H3,(H,19,21)/t16-,17+/m1/s1

> <INCHI_KEY>
MUVHKGMQAIWHRP-SJORKVTESA-N

> <FORMULA>
C17H21N3O2S2

> <MOLECULAR_WEIGHT>
363.49

> <EXACT_MASS>
363.107519276

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.58617537137352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6R)-3-[(1H-indol-3-yl)methyl]-1,6-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
3.1206284733333334

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.139691781055063

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.695109978297372

> <JCHEM_PKA_STRONGEST_BASIC>
-6.976552774246851

> <JCHEM_POLAR_SURFACE_AREA>
65.2

> <JCHEM_REFRACTIVITY>
100.1138

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R)-3-(1H-indol-3-ylmethyl)-1,6-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.8635   -3.8955   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -2.8834    0.7538 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -1.2175    0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9765   -1.3273    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -0.0374    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    1.2467    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    2.0522    0.2593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    1.3228    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    1.6701    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    0.7025    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035   -0.6302    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -0.9692    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -0.0112    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -0.3923    1.6166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    0.0482    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.3271    2.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577    0.1837    0.1792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9343   -1.0143   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216    1.6576    0.1220 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726    3.1824    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    0.2836   -0.8192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    1.2745   -1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -0.6001   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -0.8488   -1.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -4.2488   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -4.8255   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -3.3740   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -1.7960    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -2.0008   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    1.5005    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    3.1060    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401    2.7224    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    1.0407    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -1.3904    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -2.0079    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -0.1009    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -1.7065   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -0.6738   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -1.5343    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    3.8232    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    3.7362   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    3.0032    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    1.6762   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    2.1027   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    0.8238   -2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  1
 19 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23  3  1  0
 13  5  1  0
 13  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  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      -0.864  -3.896  -0.689  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.203  -2.883   0.754  0.00  0.00           S+0
HETATM    3  C   UNK     0      -0.505  -1.218   0.587  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.977  -1.327   0.574  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.697  -0.037   0.443  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.230   1.247   0.367  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.292   2.052   0.259  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.408   1.323   0.265  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.761   1.670   0.179  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.747   0.703   0.208  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.404  -0.630   0.324  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.075  -0.969   0.408  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.082  -0.011   0.380  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.047  -0.392   1.617  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.404   0.048   1.507  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.057   0.327   2.559  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.058   0.184   0.179  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.934  -1.014  -0.152  0.00  0.00           C+0
HETATM   19  S   UNK     0      -4.122   1.658   0.122  0.00  0.00           S+0
HETATM   20  C   UNK     0      -3.173   3.182   0.244  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.024   0.284  -0.819  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.123   1.274  -1.898  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.916  -0.600  -0.725  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.285  -0.849  -1.794  0.00  0.00           O+0
HETATM   25  H   UNK     0       0.195  -4.249  -0.728  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.484  -4.825  -0.596  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.146  -3.374  -1.637  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.343  -1.796   1.529  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.312  -2.001  -0.241  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.174   1.500   0.396  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.213   3.106   0.183  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.040   2.722   0.087  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.760   1.041   0.137  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.184  -1.390   0.346  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.783  -2.008   0.500  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.489  -0.101   2.443  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.425  -1.706  -0.879  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.848  -0.674  -0.695  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.284  -1.534   0.749  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.678   3.823   1.023  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.179   3.736  -0.720  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.106   3.003   0.528  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.134   1.676  -1.949  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.432   2.103  -1.596  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.759   0.824  -2.839  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   14   23                                             
CONECT    4    3    5   28   29                                             
CONECT    5    4    6   13                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11   33                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12    5    8                                                  
CONECT   14    3   15   36                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   21                                             
CONECT   18   17   37   38   39                                             
CONECT   19   17   20                                                       
CONECT   20   19   40   41   42                                             
CONECT   21   17   22   23                                                  
CONECT   22   21   43   44   45                                             
CONECT   23   21   24    3                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
   -0.8635   -3.8955   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -2.8834    0.7538 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -1.2175    0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9765   -1.3273    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -0.0374    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    1.2467    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    2.0522    0.2593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    1.3228    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    1.6701    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    0.7025    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035   -0.6302    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -0.9692    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -0.0112    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -0.3923    1.6166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    0.0482    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.3271    2.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577    0.1837    0.1792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9343   -1.0143   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216    1.6576    0.1220 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726    3.1824    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    0.2836   -0.8192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    1.2745   -1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -0.6001   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -0.8488   -1.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -4.2488   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -4.8255   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -3.3740   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -1.7960    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -2.0008   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0401    2.7224    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    1.0407    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -1.3904    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -2.0079    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -0.1009    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -1.7065   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -0.6738   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -1.5343    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    3.8232    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    3.7362   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1342    1.6762   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    2.1027   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    0.8238   -2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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 10 11  2  0
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  3 14  1  0
 14 15  1  0
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 17 18  1  0
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 23  3  1  0
 13  5  1  0
 13  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
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 20 41  1  0
 20 42  1  0
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View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
(3S,6R)-5-Hydroxy-3-[(1H-indol-3-yl)methyl]-1,6-dimethyl-3,6-bis(methylsulphanyl)-1,2,3,6-tetrahydropyrazin-2-one	Generator

Chemical Formula

C₁₇H₂₁N₃O₂S₂

Average Mass

363.4900 Da

Monoisotopic Mass

363.10752 Da

IUPAC Name

(3S,6R)-3-[(1H-indol-3-yl)methyl]-1,6-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione

Traditional Name

(3S,6R)-3-(1H-indol-3-ylmethyl)-1,6-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione

CAS Registry Number

Not Available

SMILES

CS[C@]1(CC2=CNC3=CC=CC=C23)NC(=O)[C@@](C)(SC)N(C)C1=O

InChI Identifier

InChI=1S/C17H21N3O2S2/c1-16(23-3)14(21)19-17(24-4,15(22)20(16)2)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,18H,9H2,1-4H3,(H,19,21)/t16-,17+/m1/s1

InChI Key

MUVHKGMQAIWHRP-SJORKVTESA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Lasiodiplodia	NPAtlas	24529576
Lasiodiplodia pseudotheobromae	LOTUS Database	35616633

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	2.27	ALOGPS
logP	3.12	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.7	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.11 m³·mol⁻¹	ChemAxon
Polarizability	38.59 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	No	ChemAxon

External Links

NPAtlas ID

NPA012301

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76900286

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wei W, Jiang N, Mei YN, Chu YL, Ge HM, Song YC, Ng SW, Tan RX: An antibacterial metabolite from Lasiodiplodia pseudotheobromae F2. Phytochemistry. 2014 Apr;100:103-9. doi: 10.1016/j.phytochem.2014.01.003. Epub 2014 Feb 12. [PubMed:24529576 ]

Showing NP-Card for Lasiodipline E (NP0012515)

MOL for NP0012515 (Lasiodipline E)

3D MOL for NP0012515 (Lasiodipline E)

3D SDF for NP0012515 (Lasiodipline E)

3D-SDF for NP0012515 (Lasiodipline E)

PDB for NP0012515 (Lasiodipline E)

3D PDB for NP0012515 (Lasiodipline E)

SMILES for NP0012515 (Lasiodipline E)

INCHI for NP0012515 (Lasiodipline E)

Structure for NP0012515 (Lasiodipline E)

3D Structure for NP0012515 (Lasiodipline E)