NP-MRD: Showing NP-Card for Terpentecin (NP0021292)

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Record Information

Version

2.0

Created at

2021-01-06 06:33:21 UTC

Updated at

2021-07-15 17:35:58 UTC

NP-MRD ID

NP0021292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Terpentecin

Provided By

NPAtlas

Description

Terpentecin is found in Kitasatospora and Kitasatospora griseola. Terpentecin was first documented in 1985 (PMID: 3841535). Based on a literature review a small amount of articles have been published on Terpentecin (PMID: 25814608) (PMID: 15981409) (PMID: 15712669) (PMID: 14763562).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120423D          

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     RDKit          3D

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   -1.1306   -2.6706    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -2.6080    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    1.8011    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    1.5389    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    2.4992    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.6779    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    1.2858   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -1.6118    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.5107   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908   -1.8835    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434    1.2147    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    1.7867    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7  2  1  0  0  0  0
 26 20  1  0  0  0  0
 15  6  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  6  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
 11 39  1  1  0  0  0
 12 40  1  0  0  0  0
 13 41  1  1  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  1  0  0  0
 19 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)[C@@]2(C(=C([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H])[C@]1(OC1([H])[H])C(=O)C([H])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1

> <INCHI_KEY>
ISTOHHFNKVUOKP-BRUMOIPRSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.438

> <EXACT_MASS>
364.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.11868312007641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-2-[(1R)-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.2963884983333327

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.814108514516963

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.029731906318599

> <JCHEM_PKA_STRONGEST_BASIC>
-3.361736106250583

> <JCHEM_POLAR_SURFACE_AREA>
104.2

> <JCHEM_REFRACTIVITY>
95.13380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terpentecin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.2541   -1.0775   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -0.1952   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    0.0734   -2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    0.9696   -2.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278    0.7050   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    0.1201   -0.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3346    0.4897   -0.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6619    1.9476   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.0281    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -0.0890    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -0.4910    2.0456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9918    0.3008    3.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.6885    1.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1731   -2.0964    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.3332    0.5255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2918    1.6647    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.3609    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -0.7250    0.0512 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1225   -1.1444   -1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -0.3166    0.0932 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8092   -1.3774    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -2.5390    0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155   -1.1123    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738    0.0173   -0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    1.0454    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    0.7146   -0.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562   -1.6731   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -1.8339   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1507   -0.5155   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -0.4208   -3.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    2.0399   -3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    0.7124   -3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    1.6965   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -0.0153   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -0.9767   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    2.1579   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    2.6183   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    2.3244    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -1.5019    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.2109    3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.4416    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -2.3412    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -2.6706    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -2.6080    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    1.8011    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    1.5389    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    2.4992    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.6779    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    1.2858   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -1.6118    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.5107   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908   -1.8835    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434    1.2147    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    1.7867    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 21 22  2  0
 21 23  1  0
 23 24  2  0
 20 25  1  0
 25 26  1  0
  7  2  1  0
 26 20  1  0
 15  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  6
  8 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  1
 12 40  1  0
 13 41  1  1
 14 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  1
 19 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  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      -4.254  -1.077  -1.052  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.126  -0.195  -1.394  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.725   0.073  -2.641  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.581   0.970  -2.909  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.428   0.705  -1.937  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.878   0.120  -0.619  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.335   0.490  -0.335  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.662   1.948  -0.489  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.750  -0.028   0.972  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.942  -0.089   1.214  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.843  -0.491   2.046  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.992   0.301   3.180  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.438  -0.689   1.611  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.173  -2.096   1.257  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.002   0.333   0.526  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.292   1.665   1.266  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.457   0.361   0.461  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.332  -0.725   0.051  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.123  -1.144  -1.252  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.818  -0.317   0.093  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.809  -1.377   0.261  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.443  -2.539   0.544  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.215  -1.112   0.108  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.674   0.017  -0.200  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.129   1.045   0.627  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.242   0.715  -0.738  0.00  0.00           O+0
HETATM   27  H   UNK     0      -4.556  -1.673  -1.948  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.942  -1.834  -0.307  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.151  -0.516  -0.696  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.310  -0.421  -3.426  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.824   2.040  -3.001  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.276   0.712  -3.977  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.065   1.696  -1.811  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.185  -0.015  -2.518  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.943  -0.977  -0.797  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.417   2.158  -1.302  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.830   2.618  -0.639  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.249   2.324   0.407  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.243  -1.502   2.349  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.212  -0.211   3.996  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.220  -0.442   2.480  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.111  -2.341   0.245  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.131  -2.671   1.442  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.546  -2.608   1.967  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.297   1.801   1.573  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.306   1.539   2.222  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.203   2.499   0.749  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.817   0.678   1.497  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.768   1.286  -0.159  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.315  -1.612   0.753  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.533  -0.511  -1.911  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.991  -1.884   0.251  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.143   1.215   1.090  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.352   1.787   0.821  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    7                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5   31   32                                             
CONECT    5    4    6   33   34                                             
CONECT    6    5    7   15   35                                             
CONECT    7    6    8    9    2                                             
CONECT    8    7   36   37   38                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   39                                             
CONECT   12   11   40                                                       
CONECT   13   11   14   15   41                                             
CONECT   14   13   42   43   44                                             
CONECT   15   13   16   17    6                                             
CONECT   16   15   45   46   47                                             
CONECT   17   15   18   48   49                                             
CONECT   18   17   19   20   50                                             
CONECT   19   18   51                                                       
CONECT   20   18   21   25   26                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   52                                                  
CONECT   24   23                                                            
CONECT   25   20   26   53   54                                             
CONECT   26   25   20                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   23                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
   -4.2541   -1.0775   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -0.1952   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    0.0734   -2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    0.9696   -2.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278    0.7050   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    0.1201   -0.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3346    0.4897   -0.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6619    1.9476   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.0281    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -0.0890    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4378   -0.6885    1.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8181   -0.3166    0.0932 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8092   -1.3774    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -2.5390    0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155   -1.1123    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738    0.0173   -0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    1.0454    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    0.7146   -0.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562   -1.6731   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -1.8339   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1507   -0.5155   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -0.4208   -3.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    2.0399   -3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    0.7124   -3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    1.6965   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -0.0153   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -0.9767   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    2.1579   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    2.6183   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    2.3244    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -1.5019    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.2109    3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.4416    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -2.3412    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -2.6706    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -2.6080    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    1.8011    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    1.5389    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    2.4992    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.6779    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    1.2858   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -1.6118    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.5107   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908   -1.8835    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434    1.2147    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    1.7867    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 21 22  2  0
 21 23  1  0
 23 24  2  0
 20 25  1  0
 25 26  1  0
  7  2  1  0
 26 20  1  0
 15  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  6
  8 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  1
 12 40  1  0
 13 41  1  1
 14 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  1
 19 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
UCT4-a	MeSH

Chemical Formula

C₂₀H₂₈O₆

Average Mass

364.4380 Da

Monoisotopic Mass

364.18859 Da

IUPAC Name

2-[(2S)-2-[(1R)-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde

Traditional Name

terpentecin

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](O)C(=O)[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O

InChI Identifier

InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1

InChI Key

ISTOHHFNKVUOKP-BRUMOIPRSA-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
Kitasatospora	NPAtlas	3841535
Kitasatospora griseola	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Kitasatospora strain MF730-N6	KNApSAcK Database	22123792

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	1.96	ALOGPS
logP	2.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.13 m³·mol⁻¹	ChemAxon
Polarizability	38.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020866

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017734

Chemspider ID

113175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

50301

Good Scents ID

Not Available

References

General References

Tamamura T, Sawa T, Isshiki K, Masuda T, Homma Y, Inuma H, Naganawa H, Hamada M, Takeuchi T, Umezawa H: Isolation and characterization of terpentecin, a new antitumor antibiotic. J Antibiot (Tokyo). 1985 Dec;38(12):1664-9. doi: 10.7164/antibiotics.38.1664. [PubMed:3841535 ]
Arens JC, Haltli B, Kerr RG: Draft Genome Sequence of Kitasatospora griseola Strain MF730-N6, a Bafilomycin, Terpentecin, and Satosporin Producer. Genome Announc. 2015 Mar 26;3(2). pii: 3/2/e00208-15. doi: 10.1128/genomeA.00208-15. [PubMed:25814608 ]
Dairi T: Studies on biosynthetic genes and enzymes of isoprenoids produced by actinomycetes. J Antibiot (Tokyo). 2005 Apr;58(4):227-43. doi: 10.1038/ja.2005.27. [PubMed:15981409 ]
Kawasaki T, Kuzuyama T, Kuwamori Y, Matsuura N, Itoh N, Furihata K, Seto H, Dairi T: Presence of copalyl diphosphate synthase gene in an actinomycete possessing the mevalonate pathway. J Antibiot (Tokyo). 2004 Nov;57(11):739-47. doi: 10.7164/antibiotics.57.739. [PubMed:15712669 ]
Kawasaki T, Kuzuyama T, Furihata K, Itoh N, Seto H, Dairi T: A relationship between the mevalonate pathway and isoprenoid production in actinomycetes. J Antibiot (Tokyo). 2003 Nov;56(11):957-66. doi: 10.7164/antibiotics.56.957. [PubMed:14763562 ]

Showing NP-Card for Terpentecin (NP0021292)

MOL for NP0021292 (Terpentecin)

3D MOL for NP0021292 (Terpentecin)

3D SDF for NP0021292 (Terpentecin)

3D-SDF for NP0021292 (Terpentecin)

PDB for NP0021292 (Terpentecin)

3D PDB for NP0021292 (Terpentecin)

SMILES for NP0021292 (Terpentecin)

INCHI for NP0021292 (Terpentecin)

Structure for NP0021292 (Terpentecin)

3D Structure for NP0021292 (Terpentecin)