NP-MRD: Showing NP-Card for Aphidicolin A45 (NP0020313)

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Record Information

Version

2.0

Created at

2021-01-06 05:45:50 UTC

Updated at

2021-07-15 17:33:20 UTC

NP-MRD ID

NP0020313

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aphidicolin A45

Provided By

NPAtlas

Description

Aphidicolin A45 belongs to the class of organic compounds known as aphidicolane and stemodane diterpenoids. These are diterpenoids with a structure based on the aphidicolane or the stemodane skeleton. Aphidicolin A45 is found in Botryotinia. Based on a literature review very few articles have been published on Aphidicolin A45.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120283D          

 56 59  0  0  0  0            999 V2000
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   -0.5451   -0.5404    0.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242120283D          

 56 59  0  0  0  0            999 V2000
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   -3.7682    1.7837   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335    0.9024   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    2.9404    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    1.2251    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    0.9181   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    2.2895   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    2.5542   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.6107    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    3.0445   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.2871   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -2.0094   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -1.1874   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -0.9113    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.8099    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -0.1807    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -1.7815    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    1.3333   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    0.2157    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    1.1334    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -2.3318   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  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
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 11  2  1  0  0  0  0
 19 14  1  0  0  0  0
 19  2  1  0  0  0  0
 22 17  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  6  0  0  0
  6 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  1  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 44  1  1  0  0  0
 16 45  1  0  0  0  0
 17 46  1  6  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020313

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])=C1[C@]([H])(O[H])[C@]3([H])C([H])([H])[C@]21C([H])([H])C([H])([H])[C@]3(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-17(11-21)14-5-4-12-16(23)13-10-20(12,9-8-19(13,3)24)18(14,2)7-6-15(17)22/h4,13-16,21-24H,5-11H2,1-3H3/t13-,14-,15+,16-,17-,18-,19+,20-/m0/s1

> <INCHI_KEY>
GHVFAOYRFNOZIJ-HUJIKHNRSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.971388444149945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R,6R,7R,11R,12S,13R)-6-(hydroxymethyl)-2,6,13-trimethyltetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadec-9-ene-5,11,13-triol

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.5421607063333327

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.484699429209059

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.963550009460917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7856866227806787

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
93.10789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6R,7R,11R,12S,13R)-6-(hydroxymethyl)-2,6,13-trimethyltetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadec-9-ene-5,11,13-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
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   -0.5451   -0.5404    0.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8186   -0.7204    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -0.4554    2.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -0.7795    1.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5072   -0.3084    1.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -0.0463   -0.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3691   -0.7815   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    1.2128   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    1.9925    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    0.4833   -0.2349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3238    1.3342   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    1.6654   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    1.0484   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    1.2504   -0.8333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9913    2.1353   -1.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -0.1854   -1.1252 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7234   -1.0773   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -0.1499   -0.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6878   -0.1457    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -0.6976    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -0.5223    0.0088 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9096    0.6040    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176   -1.6556   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -1.7474   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -2.4132   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -2.5280   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    0.1448    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -1.7060    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    0.5994    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -1.0703    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -1.8627    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2727   -0.3282   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -0.8830   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    1.7837   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335    0.9024   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    2.9404    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    1.2251    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    0.9181   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    2.2895   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    2.5542   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.6107    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    3.0445   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.2871   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -2.0094   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -1.1874   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -0.9113    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.8099    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -0.1807    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -1.7815    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    1.3333   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    0.2157    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    1.1334    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -2.3318   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
 11  2  1  0
 19 14  1  0
 19  2  1  0
 22 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  1
 16 45  1  0
 17 46  1  6
 18 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  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      -0.704  -1.879  -0.548  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.545  -0.540   0.142  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.819  -0.720   1.660  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.247  -0.455   2.033  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.281  -0.780   1.031  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.507  -0.308   1.595  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.976  -0.046  -0.238  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.369  -0.782  -1.468  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.863   1.213  -0.197  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.549   1.992   0.898  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.550   0.483  -0.235  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.324   1.334  -1.415  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.123   1.665  -1.469  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.067   1.048  -0.874  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.518   1.250  -0.833  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.991   2.135  -1.786  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.978  -0.185  -1.125  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.723  -1.077  -0.928  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.885  -0.150  -0.028  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.688  -0.146   1.254  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.067  -0.698   1.214  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.888  -0.522   0.009  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.910   0.604   0.171  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.618  -1.656  -0.346  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.524  -1.747  -1.609  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.621  -2.413  -0.342  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.117  -2.528  -0.133  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.287   0.145   2.161  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.567  -1.706   2.019  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.424   0.599   2.407  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.486  -1.070   2.954  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.481  -1.863   0.916  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.460  -0.267   2.564  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.769  -1.792  -1.152  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.273  -0.328  -1.986  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.626  -0.883  -2.252  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.768   1.784  -1.110  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.934   0.902  -0.078  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.485   2.940   0.687  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.577   1.225   0.638  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.696   0.918  -2.374  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.913   2.289  -1.292  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.345   2.554  -2.112  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.800   1.611   0.150  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.055   3.045  -1.369  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.394  -0.287  -2.125  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.004  -2.009  -0.439  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.329  -1.187  -1.931  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.184  -0.911   1.932  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.605   0.810   1.810  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.620  -0.181   2.065  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.124  -1.782   1.536  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.864   1.333  -0.640  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.943   0.216   0.232  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.734   1.133   1.147  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.046  -2.332  -0.788  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3   11   19                                             
CONECT    3    2    4   28   29                                             
CONECT    4    3    5   30   31                                             
CONECT    5    4    6    7   32                                             
CONECT    6    5   33                                                       
CONECT    7    5    8    9   11                                             
CONECT    8    7   34   35   36                                             
CONECT    9    7   10   37   38                                             
CONECT   10    9   39                                                       
CONECT   11    7   12    2   40                                             
CONECT   12   11   13   41   42                                             
CONECT   13   12   14   43                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17   44                                             
CONECT   16   15   45                                                       
CONECT   17   15   18   22   46                                             
CONECT   18   17   19   47   48                                             
CONECT   19   18   20   14    2                                             
CONECT   20   19   21   49   50                                             
CONECT   21   20   22   51   52                                             
CONECT   22   21   23   24   17                                             
CONECT   23   22   53   54   55                                             
CONECT   24   22   56                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
   -0.7039   -1.8787   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -0.5404    0.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8186   -0.7204    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -0.4554    2.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -0.7795    1.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5072   -0.3084    1.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -0.0463   -0.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3691   -0.7815   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    1.2128   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    1.9925    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    0.4833   -0.2349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3238    1.3342   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    1.6654   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    1.0484   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    1.2504   -0.8333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9913    2.1353   -1.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -0.1854   -1.1252 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7234   -1.0773   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -0.1499   -0.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6878   -0.1457    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -0.6976    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -0.5223    0.0088 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9096    0.6040    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176   -1.6556   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -1.7474   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -2.4132   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -2.5280   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    0.1448    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -1.7060    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    0.5994    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -1.0703    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -1.8627    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -0.2673    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -1.7920   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -0.3282   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -0.8830   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    1.7837   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335    0.9024   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    2.9404    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    1.2251    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    0.9181   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    2.2895   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    2.5542   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.6107    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    3.0445   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.2871   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -2.0094   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -1.1874   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -0.9113    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.8099    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -0.1807    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -1.7815    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    1.3333   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    0.2157    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    1.1334    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -2.3318   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
 11  2  1  0
 19 14  1  0
 19  2  1  0
 22 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  1
 16 45  1  0
 17 46  1  6
 18 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₄

Average Mass

336.4720 Da

Monoisotopic Mass

336.23006 Da

IUPAC Name

(1R,2S,5R,6R,7R,11R,12S,13R)-6-(hydroxymethyl)-2,6,13-trimethyltetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadec-9-ene-5,11,13-triol

Traditional Name

(1R,2S,5R,6R,7R,11R,12S,13R)-6-(hydroxymethyl)-2,6,13-trimethyltetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadec-9-ene-5,11,13-triol

CAS Registry Number

Not Available

SMILES

C[C@@]1(O)CC[C@]23C[C@H]1[C@@H](O)C2=CC[C@H]1[C@](C)(CO)[C@H](O)CC[C@]31C

InChI Identifier

InChI=1S/C20H32O4/c1-17(11-21)14-5-4-12-16(23)13-10-20(12,9-8-19(13,3)24)18(14,2)7-6-15(17)22/h4,13-16,21-24H,5-11H2,1-3H3/t13-,14-,15+,16-,17-,18-,19+,20-/m0/s1

InChI Key

GHVFAOYRFNOZIJ-HUJIKHNRSA-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
Botryotinia	NPAtlas	31403790

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aphidicolane and stemodane diterpenoids. These are diterpenoids with a structure based on the aphidicolane or the stemodane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aphidicolane and stemodane diterpenoids

Alternative Parents

Substituents

Aphidicolane or stemodane diterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	1.41	ALOGPS
logP	0.54	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.96	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.11 m³·mol⁻¹	ChemAxon
Polarizability	37.97 Å³	ChemAxon
Number of Rings	4	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

NPA025371

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78966212

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145721136

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aphidicolin A45 (NP0020313)

MOL for NP0020313 (Aphidicolin A45)

3D MOL for NP0020313 (Aphidicolin A45)

3D SDF for NP0020313 (Aphidicolin A45)

3D-SDF for NP0020313 (Aphidicolin A45)

PDB for NP0020313 (Aphidicolin A45)

3D PDB for NP0020313 (Aphidicolin A45)

SMILES for NP0020313 (Aphidicolin A45)

INCHI for NP0020313 (Aphidicolin A45)

Structure for NP0020313 (Aphidicolin A45)

3D Structure for NP0020313 (Aphidicolin A45)