NP-MRD: Showing NP-Card for 7-zinniol acetate (NP0004028)

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Record Information

Version

2.0

Created at

2020-12-09 01:32:33 UTC

Updated at

2021-07-15 16:48:02 UTC

NP-MRD ID

NP0004028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-zinniol acetate

Provided By

NPAtlas

Description

7-zinniol acetate is found in Alternaria tagetica. 7-zinniol acetate was first documented in 2002 (PMID: 11853479). Based on a literature review very few articles have been published on [2-(hydroxymethyl)-3-methoxy-4-methyl-5-[(3-methylbut-2-en-1-yl)oxy]phenyl]methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118033D          

 46 46  0  0  0  0            999 V2000
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    0.5064   -1.0175    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -1.0421    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8845    1.5542    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -1.4691   -3.3761   -1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242118033D          

 46 46  0  0  0  0            999 V2000
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   -1.4691   -3.3761   -1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C(C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O5/c1-11(2)6-7-21-16-8-14(10-22-13(4)19)15(9-18)17(20-5)12(16)3/h6,8,18H,7,9-10H2,1-5H3

> <INCHI_KEY>
MTNXLLNYTIFWPZ-UHFFFAOYSA-N

> <FORMULA>
C17H24O5

> <MOLECULAR_WEIGHT>
308.374

> <EXACT_MASS>
308.162373873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.64874964825098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(hydroxymethyl)-3-methoxy-4-methyl-5-[(3-methylbut-2-en-1-yl)oxy]phenyl]methyl acetate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.4389966393333324

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.665665311728912

> <JCHEM_PKA_STRONGEST_BASIC>
-2.945037992649774

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
85.92709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(hydroxymethyl)-3-methoxy-4-methyl-5-[(3-methylbut-2-en-1-yl)oxy]phenyl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.0972   -4.4503   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -3.3761   -1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -2.2426   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   -2.1686   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -3.3124   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -1.0175    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -1.0421    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -0.0754    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    1.1352    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    1.5542    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    2.7558   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.8070    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.0064    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -0.0673   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885    1.0555    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    2.1180    0.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    3.2605    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    4.4101    1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    3.3196    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.1869   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -1.3703   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -0.3169   -1.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598   -4.8031   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -4.1517    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -5.3104   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -2.8771   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -3.9196   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -3.9385    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776   -0.4646    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    0.2212    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    1.6820    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    2.6937   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    2.8155   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    3.6875    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.2627    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973    1.1957    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    0.8781    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    0.8806    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    1.4612   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886    0.7730    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    4.1329    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    5.3293    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    4.6390    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.5485   -2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006   -2.3121   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.5845   -1.1317 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  2  0
 20 21  1  0
 21 22  1  0
 20  3  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  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      -2.097  -4.450  -0.970  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.469  -3.376  -1.647  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.098  -2.243  -0.938  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.142  -2.169  -0.374  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.091  -3.312  -0.525  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.506  -1.018   0.341  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.763  -1.042   0.868  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.421  -0.075   1.593  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.643   1.135   0.778  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.885   1.554   0.560  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.148   2.756  -0.247  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.048   0.807   1.135  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.412  -0.006   0.442  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.668  -0.067  -0.124  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.588   1.056   0.018  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.001   2.118   0.800  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.742   3.260   1.030  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.202   4.410   1.834  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.896   3.320   0.546  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.023  -1.187  -0.819  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.344  -1.370  -1.466  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.207  -0.317  -1.316  0.00  0.00           O+0
HETATM   23  H   UNK     0      -2.960  -4.803  -1.587  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.437  -4.152   0.044  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.388  -5.310  -0.888  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.089  -2.877  -0.817  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.770  -3.920  -1.390  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.149  -3.938   0.374  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.378  -0.465   2.025  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.830   0.221   2.500  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.838   1.682   0.357  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.173   2.694  -0.673  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.461   2.816  -1.123  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.119   3.688   0.362  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.987  -0.263   0.789  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.997   1.196   0.732  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.970   0.878   2.228  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.176   0.881   0.999  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.828   1.461  -1.003  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.489   0.773   0.583  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.235   4.133   2.266  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.153   5.329   1.211  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.879   4.639   2.695  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.172  -1.549  -2.570  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.801  -2.312  -1.082  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.141  -0.585  -1.132  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   26   27   28                                             
CONECT    6    4    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   29   30                                             
CONECT    9    8   10   31                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   32   33   34                                             
CONECT   12   10   35   36   37                                             
CONECT   13    6   14   38                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   39   40                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   41   42   43                                             
CONECT   19   17                                                            
CONECT   20   14   21    3                                                  
CONECT   21   20   22   44   45                                             
CONECT   22   21   46                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    5                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   11                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

RDKit          3D

46 46  0  0  0  0  0  0  0  0999 V2000
   -2.0972   -4.4503   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -3.3761   -1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -2.2426   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   -2.1686   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -3.3124   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -1.0175    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -1.0421    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -0.0754    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    1.1352    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    1.5542    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    2.7558   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.8070    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.0064    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -0.0673   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885    1.0555    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    2.1180    0.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    3.2605    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    4.4101    1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    3.3196    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.1869   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -1.3703   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -0.3169   -1.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598   -4.8031   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -4.1517    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -5.3104   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -2.8771   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -3.9196   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -3.9385    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776   -0.4646    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    0.2212    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    1.6820    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    2.6937   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    2.8155   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    3.6875    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.2627    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973    1.1957    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    0.8781    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    0.8806    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    1.4612   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886    0.7730    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    4.1329    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    5.3293    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    4.6390    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.5485   -2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006   -2.3121   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.5845   -1.1317 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  2  0
 20 21  1  0
 21 22  1  0
 20  3  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[2-(Hydroxymethyl)-3-methoxy-4-methyl-5-[(3-methylbut-2-en-1-yl)oxy]phenyl]methyl acetic acid	Generator
7-Zinniol acetic acid	Generator

Chemical Formula

C₁₇H₂₄O₅

Average Mass

308.3740 Da

Monoisotopic Mass

308.16237 Da

IUPAC Name

[2-(hydroxymethyl)-3-methoxy-4-methyl-5-[(3-methylbut-2-en-1-yl)oxy]phenyl]methyl acetate

Traditional Name

[2-(hydroxymethyl)-3-methoxy-4-methyl-5-[(3-methylbut-2-en-1-yl)oxy]phenyl]methyl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(CO)C(COC(C)=O)=CC(OCC=C(C)C)=C1C

InChI Identifier

InChI=1S/C17H24O5/c1-11(2)6-7-21-16-8-14(10-22-13(4)19)15(9-18)17(20-5)12(16)3/h6,8,18H,7,9-10H2,1-5H3

InChI Key

MTNXLLNYTIFWPZ-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
Alternaria tagetica	NPAtlas	11853479

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	2.51	ALOGPS
logP	2.44	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.67	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.93 m³·mol⁻¹	ChemAxon
Polarizability	34.65 Å³	ChemAxon
Number of Rings	1	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

NPA011101

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9198425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11023243

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gamboa-Angulo MM, Escalante-Erosa F, Garcia-Sosa K, Alejos-Gonzalez F, Delgado-Lamas G, Pena-Rodriguez LM: Natural zinniol derivatives from Alternaria tagetica. Isolation, synthesis, and structure-activity correlation. J Agric Food Chem. 2002 Feb 27;50(5):1053-8. doi: 10.1021/jf010641t. [PubMed:11853479 ]

Showing NP-Card for 7-zinniol acetate (NP0004028)

MOL for NP0004028 (7-zinniol acetate)

3D MOL for NP0004028 (7-zinniol acetate)

3D SDF for NP0004028 (7-zinniol acetate)

3D-SDF for NP0004028 (7-zinniol acetate)

PDB for NP0004028 (7-zinniol acetate)

3D PDB for NP0004028 (7-zinniol acetate)

SMILES for NP0004028 (7-zinniol acetate)

INCHI for NP0004028 (7-zinniol acetate)

Structure for NP0004028 (7-zinniol acetate)

3D Structure for NP0004028 (7-zinniol acetate)