NP-MRD: Showing NP-Card for heteranthin (NP0032332)

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Record Information

Version

2.0

Created at

2021-06-19 23:09:30 UTC

Updated at

2021-06-30 00:01:26 UTC

NP-MRD ID

NP0032332

Secondary Accession Numbers

None

Natural Product Identification

Common Name

heteranthin

Provided By

JEOL Database JEOL Logo

Description

Heteranthin belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. heteranthin is found in Ditaxis heterantha. heteranthin was first documented in 2006 (PMID: 16933864). Based on a literature review very few articles have been published on heteranthin (PMID: 21480797).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101093D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202101093D          

 63 63  0  0  0  0            999 V2000
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    3.6638   -1.1520   -4.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -2.4639   -3.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4521   -3.7521   -3.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -2.1928   -1.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0172   -0.7868   -1.4100 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8986   -0.2694    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    0.1935   -2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5603    2.7565    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145   -0.1935    3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    1.7135    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -1.7980    3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -2.4036    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -1.9581    3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    0.9765    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -1.9554    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    0.4443   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -3.0417    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -3.4901   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -3.2285    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    0.2155   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -2.5383   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    0.2162   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -0.0809   -4.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -1.3735   -4.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -1.6898   -5.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -2.9750   -4.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -2.8578   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -2.1292   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291   -0.9559    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8877   -0.1571    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052    0.7086    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -0.0928   -3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    1.2079   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9408    0.2408   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0  0  0  0
 10  9  1  0  0  0  0
 26 24  1  0  0  0  0
  9  8  2  0  0  0  0
 19 18  2  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 21 22  1  0  0  0  0
 18 16  1  0  0  0  0
  8  7  1  0  0  0  0
 24 23  1  0  0  0  0
  7  5  2  0  0  0  0
 16 15  2  0  0  0  0
  5  3  1  0  0  0  0
 23 21  2  0  0  0  0
  3  2  1  0  0  0  0
 15 14  1  0  0  0  0
  2  1  1  0  0  0  0
 21 20  1  0  0  0  0
  5  6  1  0  0  0  0
 14 13  2  0  0  0  0
  3  4  2  0  0  0  0
 20 27  1  0  0  0  0
 16 17  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
 27 28  1  1  0  0  0
 11 10  2  0  0  0  0
 27 29  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 23 55  1  0  0  0  0
 20 51  1  6  0  0  0
 19 50  1  0  0  0  0
 18 49  1  0  0  0  0
 15 45  1  0  0  0  0
 14 44  1  0  0  0  0
 13 43  1  0  0  0  0
 10 39  1  0  0  0  0
  9 38  1  0  0  0  0
  8 37  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
  7 36  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
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 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032332

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H])/C(/[H])=C(/C(/[H])=C(\[H])/C(/[H])=C(/C(/[H])=C(\[H])[C@]1([H])C(=C([H])C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O3/c1-19(11-8-9-14-21(3)25(28)29-7)12-10-13-20(2)15-16-24-22(4)17-23(27)18-26(24,5)6/h8-17,24H,18H2,1-7H3/b9-8+,12-10+,16-15+,19-11+,20-13+,21-14+/t24-/m1/s1

> <INCHI_KEY>
NRLVZXUWVPUCFW-WFCITUQGSA-N

> <FORMULA>
C26H34O3

> <MOLECULAR_WEIGHT>
394.555

> <EXACT_MASS>
394.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.115566582469114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]trideca-2,4,6,8,10,12-hexaenoate

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
6.067762181999999

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8029867518392235

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
128.4389

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]trideca-2,4,6,8,10,12-hexaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 63  0  0  0  0  0  0  0  0999 V2000
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   -2.9985   -0.2844    2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6335   -2.4639   -3.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0172   -0.7868   -1.4100 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8986   -0.2694    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3710    0.4443   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -3.0417    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -3.4901   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -3.2285    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3341    0.2162   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -0.0809   -4.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -1.3735   -4.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -1.6898   -5.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -2.9750   -4.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6897   -2.1292   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8877   -0.1571    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052    0.7086    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -0.0928   -3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    1.2079   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9408    0.2408   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 10  9  1  0
 26 24  1  0
  9  8  2  0
 19 18  2  0
 24 25  2  0
 26 27  1  0
 21 22  1  0
 18 16  1  0
  8  7  1  0
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 14 13  2  0
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 27 29  1  0
 26 56  1  0
 26 57  1  0
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 20 51  1  6
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 18 49  1  0
 15 45  1  0
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 13 43  1  0
 10 39  1  0
  9 38  1  0
  8 37  1  0
 22 52  1  0
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 22 54  1  0
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 29 61  1  0
 29 62  1  0
 29 63  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0     -11.150   3.478   5.859  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.956   3.669   5.100  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.190   2.554   4.983  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.459   1.463   5.467  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.965   2.848   4.175  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.795   4.246   3.657  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.122   1.812   3.989  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.874   1.826   3.252  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.099   0.736   3.123  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.850   0.746   2.385  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.999  -0.284   2.193  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.205  -1.679   2.733  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.784  -0.041   1.407  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.825  -0.936   1.112  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.344  -0.595   0.322  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.364  -1.406  -0.033  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.472  -2.864   0.344  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.447  -0.839  -0.841  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.539  -1.486  -1.285  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.622  -0.828  -2.122  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.699  -1.540  -3.466  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.664  -1.152  -4.487  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.633  -2.464  -3.746  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.654  -2.861  -2.747  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.452  -3.752  -3.029  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.651  -2.193  -1.388  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.017  -0.787  -1.410  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.899  -0.269   0.040  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.959   0.194  -2.156  0.00  0.00           C+0
HETATM   30  H   UNK     0     -11.687   4.430   5.890  0.00  0.00           H+0
HETATM   31  H   UNK     0     -10.909   3.183   6.885  0.00  0.00           H+0
HETATM   32  H   UNK     0     -11.794   2.733   5.381  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.881   4.388   3.077  0.00  0.00           H+0
HETATM   34  H   UNK     0      -8.632   4.515   3.002  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.758   4.959   4.487  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.378   0.846   4.429  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.560   2.757   2.789  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.415  -0.194   3.586  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.599   1.714   1.948  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.125  -1.798   3.309  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.256  -2.404   1.912  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.382  -1.958   3.399  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.666   0.977   1.032  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.911  -1.955   1.468  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.371   0.444  -0.007  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.381  -3.042   0.930  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.505  -3.490  -0.555  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.638  -3.228   0.946  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.344   0.216  -1.098  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.686  -2.538  -1.058  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.334   0.216  -2.314  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.728  -0.081  -4.704  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.657  -1.373  -4.120  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.797  -1.690  -5.431  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.690  -2.975  -4.700  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.114  -2.858  -0.701  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.690  -2.129  -1.041  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.329  -0.956   0.676  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.888  -0.157   0.500  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.405   0.709   0.071  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.126  -0.093  -3.199  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.543   1.208  -2.158  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.941   0.241  -1.672  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    3    6                                                  
CONECT    6    5   33   34   35                                             
CONECT    7    8    5   36                                                  
CONECT    8    9    7   37                                                  
CONECT    9   10    8   38                                                  
CONECT   10    9   11   39                                                  
CONECT   11   13   12   10                                                  
CONECT   12   11   40   41   42                                             
CONECT   13   14   11   43                                                  
CONECT   14   15   13   44                                                  
CONECT   15   16   14   45                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   46   47   48                                             
CONECT   18   19   16   49                                                  
CONECT   19   20   18   50                                                  
CONECT   20   19   21   27   51                                             
CONECT   21   22   23   20                                                  
CONECT   22   21   52   53   54                                             
CONECT   23   24   21   55                                                  
CONECT   24   26   25   23                                                  
CONECT   25   24                                                            
CONECT   26   24   27   56   57                                             
CONECT   27   26   20   28   29                                             
CONECT   28   27   58   59   60                                             
CONECT   29   27   61   62   63                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  126    0
END

RDKit          3D

63 63  0  0  0  0  0  0  0  0999 V2000
  -11.1501    3.4781    5.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9558    3.6694    5.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1904    2.5536    4.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4586    1.4634    5.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648    2.8483    4.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954    4.2462    3.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1217    1.8119    3.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8737    1.8259    3.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989    0.7358    3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    0.7462    2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -0.2844    2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -1.6789    2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.0406    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -0.9360    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -0.5952    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -1.4063   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   -2.8640    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -0.8390   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -1.4856   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   -0.8278   -2.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6986   -1.5397   -3.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -1.1520   -4.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -2.4639   -3.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544   -2.8605   -2.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521   -3.7521   -3.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -2.1928   -1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172   -0.7868   -1.4100 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8986   -0.2694    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    0.1935   -2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6873    4.4300    5.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9093    3.1827    6.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7937    2.7331    5.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8812    4.3884    3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6318    4.5148    3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585    4.9593    4.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3784    0.8457    4.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603    2.7565    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145   -0.1935    3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    1.7135    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -1.7980    3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -2.4036    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -1.9581    3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    0.9765    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -1.9554    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    0.4443   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -3.0417    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -3.4901   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -3.2285    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    0.2155   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -2.5383   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    0.2162   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -0.0809   -4.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -1.3735   -4.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -1.6898   -5.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -2.9750   -4.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -2.8578   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -2.1292   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291   -0.9559    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8877   -0.1571    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052    0.7086    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -0.0928   -3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    1.2079   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9408    0.2408   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 10  9  1  0
 26 24  1  0
  9  8  2  0
 19 18  2  0
 24 25  2  0
 26 27  1  0
 21 22  1  0
 18 16  1  0
  8  7  1  0
 24 23  1  0
  7  5  2  0
 16 15  2  0
  5  3  1  0
 23 21  2  0
  3  2  1  0
 15 14  1  0
  2  1  1  0
 21 20  1  0
  5  6  1  0
 14 13  2  0
  3  4  2  0
 20 27  1  0
 16 17  1  0
 13 11  1  0
 11 12  1  0
 27 28  1  1
 11 10  2  0
 27 29  1  0
 26 56  1  0
 26 57  1  0
 23 55  1  0
 20 51  1  6
 19 50  1  0
 18 49  1  0
 15 45  1  0
 14 44  1  0
 13 43  1  0
 10 39  1  0
  9 38  1  0
  8 37  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
  7 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Methyl 3-oxo-12'-apo-epsilon-caroten-12'-Oate	MeSH

Chemical Formula

C₂₆H₃₄O₃

Average Mass

394.5550 Da

Monoisotopic Mass

394.25079 Da

IUPAC Name

methyl (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]trideca-2,4,6,8,10,12-hexaenoate

Traditional Name

methyl (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]trideca-2,4,6,8,10,12-hexaenoate

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H])/C(/[H])=C(/C(/[H])=C(\[H])/C(/[H])=C(/C(/[H])=C(\[H])[C@]1([H])C(=C([H])C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C26H34O3/c1-19(11-8-9-14-21(3)25(28)29-7)12-10-13-20(2)15-16-24-22(4)17-23(27)18-26(24,5)6/h8-17,24H,18H2,1-7H3/b9-8+,12-10+,16-15+,19-11+,20-13+,21-14+/t24-/m1/s1

InChI Key

NRLVZXUWVPUCFW-WFCITUQGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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, 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
Ditaxis heterantha	JEOL database	Mendez-Robles, M. D., et al, J. Nat. Prod. 69, 1140 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Fatty acid ester
Cyclohexenone
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	6.33	ALOGPS
logP	6.07	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	128.44 m³·mol⁻¹	ChemAxon
Polarizability	49.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17241772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16083083

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jaramillo-Flores ME, Permady HH, Puebla-Perez AM, Padilla E, Lugo-Cervantes Edel C, Delgado-Saucedo JI, Ramon-Gallegos E: Effect of ditaxin and heteranthin and inhibitory effect of Ditaxis heterantha extract on L5178Y tumor development in mice. J Med Food. 2011 May;14(5):462-7. doi: 10.1089/jmf.2009.0103. Epub 2011 Apr 11. [PubMed:21480797 ]
Mendez-Robles MD, Permady HH, Jaramillo-Flores ME, Lugo-Cervantes EC, Cardador-Martinez A, Canales-Aguirre AA, Lopez-Dellamary F, Cerda-Garcia-Rojas CM, Tamariz J: C-26 and C-30 apocarotenoids from seeds of Ditaxis heterantha with antioxidant activity and protection against DNA oxidative damage. J Nat Prod. 2006 Aug;69(8):1140-4. doi: 10.1021/np050489f. [PubMed:16933864 ]
Mendez-Robles, M. D., et al. (2006). Mendez-Robles, M. D., et al, J. Nat. Prod. 69, 1140 (2006) . J. Nat. Prod..

Showing NP-Card for heteranthin (NP0032332)

MOL for NP0032332 (heteranthin)

3D MOL for NP0032332 (heteranthin)

3D SDF for NP0032332 (heteranthin)

3D-SDF for NP0032332 (heteranthin)

PDB for NP0032332 (heteranthin)

3D PDB for NP0032332 (heteranthin)

SMILES for NP0032332 (heteranthin)

INCHI for NP0032332 (heteranthin)

Structure for NP0032332 (heteranthin)

3D Structure for NP0032332 (heteranthin)