NP-MRD: Showing NP-Card for Neocosmosin C (NP0011762)

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Record Information

Version

2.0

Created at

2021-01-05 21:21:06 UTC

Updated at

2021-07-15 17:09:51 UTC

NP-MRD ID

NP0011762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neocosmosin C

Provided By

NPAtlas

Description

Neocosmosin C belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene. Neocosmosin C is found in Fusarium cf. solani. Neocosmosin C was first documented in 2013 (PMID: 23659286). Based on a literature review very few articles have been published on Neocosmosin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116583D          

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     RDKit          3D

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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  9  3  1  0  0  0  0
 24  7  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 29  1  0  0  0  0
  6 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  1  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-12-5-3-6-14(20)7-4-8-15(21)9-13-10-16(24-2)11-17(22)18(13)19(23)25-12/h10-12,22H,3-9H2,1-2H3/t12-/m1/s1

> <INCHI_KEY>
KZNJLZNZCKOJIX-GFCCVEGCSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.395

> <EXACT_MASS>
348.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5891743191476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-16-hydroxy-14-methoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-1,7,11-trione

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.620063592999999

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.680915942147298

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.54534825571162

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062748509601339

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
92.34660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    6.1810   -0.0943    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.5649    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211    0.0909    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -1.0477   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.5387   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -2.7061   -1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -0.8632   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    0.2943   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    0.7558    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    1.0934    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    2.5266   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    2.9082   -0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    3.5308    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    3.2901   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570    2.3949    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    1.2670   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687    1.1889   -1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    0.2176    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793   -1.1449   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -1.4144    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -2.0437    0.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4878   -3.5415    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -1.4882   -1.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -1.4154   -1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -1.8363   -2.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584    0.2554    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805   -1.1979    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062    0.0035    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -1.5786   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -3.1755   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    1.6703    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029    0.7906   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    0.8091    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    3.4943    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146    4.5627    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    4.2440   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    2.8567   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    2.0818    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    2.9511    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085    0.3133    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807    0.2307   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -1.1679   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -1.8850   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.5073    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -2.1458    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.9419    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -3.6528   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890   -3.8480    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -4.1517    0.1366 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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
  9  3  1  0
 24  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  1
 22 47  1  0
 22 48  1  0
 22 49  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       6.181  -0.094   1.206  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.951   0.565   1.243  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.821   0.091   0.565  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.893  -1.048  -0.164  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.772  -1.539  -0.852  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.998  -2.706  -1.546  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.565  -0.863  -0.797  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.495   0.294  -0.054  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.615   0.756   0.613  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.247   1.093   0.070  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.502   2.527  -0.069  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.580   2.908  -0.487  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.531   3.531   0.292  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.823   3.290  -0.485  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.757   2.395   0.305  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.250   1.267  -0.527  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.969   1.189  -1.709  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.091   0.218   0.062  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.479  -1.145  -0.218  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.411  -1.414   0.821  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.175  -2.044   0.229  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.488  -3.542   0.100  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.865  -1.488  -1.026  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.435  -1.415  -1.542  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.717  -1.836  -2.723  0.00  0.00           O+0
HETATM   26  H   UNK     0       6.858   0.255   2.010  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.080  -1.198   1.370  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.706   0.004   0.228  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.847  -1.579  -0.207  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.295  -3.176  -2.053  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.600   1.670   1.213  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.403   0.791  -0.803  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.210   0.809   1.038  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.731   3.494   1.395  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.215   4.563   0.064  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.364   4.244  -0.657  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.603   2.857  -1.487  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.238   2.082   1.210  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.675   2.951   0.643  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.208   0.313   1.157  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.081   0.231  -0.451  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.092  -1.168  -1.251  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.318  -1.885  -0.156  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.180  -0.507   1.415  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.841  -2.146   1.538  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.367  -1.942   0.964  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.918  -3.653  -0.938  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.289  -3.848   0.792  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.586  -4.152   0.137  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   30                                                       
CONECT    7    5    8   24                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3   31                                                  
CONECT   10    8   11   32   33                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   34   35                                             
CONECT   14   13   15   36   37                                             
CONECT   15   14   16   38   39                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   40   41                                             
CONECT   19   18   20   42   43                                             
CONECT   20   19   21   44   45                                             
CONECT   21   20   22   23   46                                             
CONECT   22   21   47   48   49                                             
CONECT   23   21   24                                                       
CONECT   24   23   25    7                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    6                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

RDKit          3D

49 50  0  0  0  0  0  0  0  0999 V2000
    6.1810   -0.0943    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.5649    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211    0.0909    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -1.0477   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.5387   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -2.7061   -1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -0.8632   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    0.2943   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    0.7558    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    1.0934    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    2.5266   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    2.9082   -0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    3.5308    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    3.2901   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570    2.3949    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    1.2670   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687    1.1889   -1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    0.2176    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793   -1.1449   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -1.4144    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -2.0437    0.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4878   -3.5415    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -1.4882   -1.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -1.4154   -1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -1.8363   -2.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584    0.2554    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805   -1.1979    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062    0.0035    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -1.5786   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -3.1755   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    1.6703    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029    0.7906   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    0.8091    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    3.4943    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146    4.5627    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    4.2440   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    2.8567   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    2.0818    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    2.9511    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085    0.3133    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807    0.2307   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -1.1679   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -1.8850   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.5073    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -2.1458    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.9419    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -3.6528   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890   -3.8480    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -4.1517    0.1366 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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
  9  3  1  0
 24  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  1
 22 47  1  0
 22 48  1  0
 22 49  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₆

Average Mass

348.3950 Da

Monoisotopic Mass

348.15729 Da

IUPAC Name

(3R)-16-hydroxy-14-methoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-1,7,11-trione

Traditional Name

(3R)-16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(CC(=O)CCCC(=O)CCC[C@@H](C)OC2=O)=C1

InChI Identifier

InChI=1S/C19H24O6/c1-12-5-3-6-14(20)7-4-8-15(21)9-13-10-16(24-2)11-17(22)18(13)19(23)25-12/h10-12,22H,3-9H2,1-2H3/t12-/m1/s1

InChI Key

KZNJLZNZCKOJIX-GFCCVEGCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Fusarium cf. solani	NPAtlas	23659286

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Zearalenones

Direct Parent

Zearalenones

Alternative Parents

Substituents

Zearalenone-skeleton
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.54	ALOGPS
logP	3.62	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.35 m³·mol⁻¹	ChemAxon
Polarizability	36.59 Å³	ChemAxon
Number of Rings	2	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

NPA005493

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30811309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73351885

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gao J, Radwan MM, Leon F, Dale OR, Husni AS, Wu Y, Lupien S, Wang X, Manly SP, Hill RA, Dugan FM, Cutler HG, Cutler SJ: Neocosmospora sp.-derived resorcylic acid lactones with in vitro binding affinity for human opioid and cannabinoid receptors. J Nat Prod. 2013 May 24;76(5):824-8. doi: 10.1021/np300653d. Epub 2013 May 9. [PubMed:23659286 ]

Showing NP-Card for Neocosmosin C (NP0011762)

MOL for NP0011762 (Neocosmosin C)

3D MOL for NP0011762 (Neocosmosin C)

3D SDF for NP0011762 (Neocosmosin C)

3D-SDF for NP0011762 (Neocosmosin C)

PDB for NP0011762 (Neocosmosin C)

3D PDB for NP0011762 (Neocosmosin C)

SMILES for NP0011762 (Neocosmosin C)

INCHI for NP0011762 (Neocosmosin C)

Structure for NP0011762 (Neocosmosin C)

3D Structure for NP0011762 (Neocosmosin C)