NP-MRD: Showing NP-Card for 16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione (NP0325776)

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Record Information

Version

2.0

Created at

2022-09-12 06:47:20 UTC

Updated at

2022-09-12 06:47:20 UTC

NP-MRD ID

NP0325776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

16-Hydroxy-14-methoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-1,7,11-trione belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene. Based on a literature review very few articles have been published on 16-hydroxy-14-methoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-1,7,11-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122208472D          

 25 26  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 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
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    6.3170    0.5209   -1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    1.2663   -1.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984    0.6758   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -0.5713   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -1.1390    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.3999    0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -0.4555    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.7886   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.3434   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    1.6541   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    1.9488    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    1.4331    2.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    2.8463    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    2.6569    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    1.6269    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    0.6968   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745    1.0408   -1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -0.6272    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -1.4740    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -2.3141   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -1.6572   -0.6224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4406   -2.6868   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -1.1562    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -1.1153    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -1.7254    2.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458   -0.4323   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1712    1.0875   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    0.2145   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -1.0922   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -2.9549    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    2.3244   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    2.6424   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718    1.2168   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    2.6196    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    3.9217    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    2.4179   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552    3.6355    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    2.1385    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    1.0876    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266   -1.1258   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -0.5453    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -2.1161    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -0.8737    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -2.4278   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -3.2945    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -0.8064   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -2.1705   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -3.3185   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -3.3252   -1.9200 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
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  5  7  2  0
  7  8  1  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
  8  9  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
 10 32  1  0
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 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
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 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  6
 22 47  1  0
 22 48  1  0
 22 49  1  0
  9 31  1  0
M  END


  Mrv1652309122208472D          

 25 26  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 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
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0325776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(CC(=O)CCCC(=O)CCCC(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

> <INCHI_KEY>
KZNJLZNZCKOJIX-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.395

> <EXACT_MASS>
348.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.63092129045128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.620063592999999

> <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

> <JCHEM_TRADITIONAL_IUPAC>
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

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   24                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23    7   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₆

Average Mass

348.3950 Da

Monoisotopic Mass

348.15729 Da

IUPAC Name

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

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)CCCC(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

InChI Key

KZNJLZNZCKOJIX-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	3.62	ChemAxon
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	36.63 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

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

78155423

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione (NP0325776)

MOL for NP0325776 (16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione)

3D MOL for NP0325776 (16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione)

3D SDF for NP0325776 (16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione)

3D-SDF for NP0325776 (16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione)

PDB for NP0325776 (16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione)

3D PDB for NP0325776 (16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione)

SMILES for NP0325776 (16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione)

INCHI for NP0325776 (16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione)

Structure for NP0325776 (16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione)

3D Structure for NP0325776 (16-hydroxy-14-methoxy-3-methyl-3,4,5,6,8,9,10,12-octahydro-2-benzoxacyclotetradecine-1,7,11-trione)