NP-MRD: Showing NP-Card for Odyverdiene B (NP0013744)

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Record Information

Version

1.0

Created at

2021-01-05 23:01:03 UTC

Updated at

2021-07-15 17:15:20 UTC

NP-MRD ID

NP0013744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Odyverdiene B

Provided By

NPAtlas

Description

Odyverdiene B is found in Streptomyces sp. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on Odyverdiene B (PMID: 25605043) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119493D          

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     RDKit          3D

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M  END


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   -1.9528   -2.9357    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -0.8672   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -1.9518   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764    0.0415    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993    0.2313   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    2.2810   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    1.5180   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    1.6829    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240    0.7394    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    2.4610    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    2.3265   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    3.2747   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    3.9065   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    4.2679    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    3.2860    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    3.1027   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    0.0109   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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  6  0  0  0
 15 21  1  0  0  0  0
  7  2  1  0  0  0  0
 21 10  1  0  0  0  0
 18  5  1  0  0  0  0
 21  6  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  1  0  0  0
  6 31  1  1  0  0  0
  7 32  1  1  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0013744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@@]4([H])[C@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O/c1-13-6-7-15-16-14(13)8-11-18(2)9-5-10-19(3,17(16)18)12-20(15,4)21/h13-17,21H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,18-,19+,20-/m0/s1

> <INCHI_KEY>
QMUQTWJCAUSPCE-HUJIKHNRSA-N

> <FORMULA>
C20H34O

> <MOLECULAR_WEIGHT>
290.491

> <EXACT_MASS>
290.260965715

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44617403813102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aR,3a^{1}R,4S,5aR,5a^{1}S,8aS,10aS)-1,4,5a,8a-tetramethyl-hexadecahydropyren-4-ol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.635548727666667

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.33311089203158606

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
87.62449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aR,3a^{1}R,4S,5aR,5a^{1}S,8aS,10aS)-1,4,5a,8a-tetramethyl-dodecahydro-1H-pyren-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.0730   -2.9163    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.5393    0.6635 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1125   -0.5991   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    0.7937    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    1.0246    0.5106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4720   -0.1144    0.6415 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0337   -1.4888    0.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6641   -2.1140   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.3916   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -1.2882   -0.2120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0145   -1.8054    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -1.0469   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    0.1254   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921    1.3542   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    1.2218    0.0118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7245    1.4957    1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    2.3042   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    2.2040   -0.3091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3043    3.5364    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    2.1899   -1.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -0.0660   -0.2633 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2181   -3.3158   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -2.8813    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -3.5699    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.1079    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -0.8036   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -0.7277   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    1.4479   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    1.0786    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    1.4853    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -0.1319    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -2.2365    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -3.0710   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -1.5140   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -2.4345   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -3.3817   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -1.4725    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154   -1.6193    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -2.9357    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -0.8672   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -1.9518   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764    0.0415    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993    0.2313   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    2.2810   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    1.5180   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    1.6829    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240    0.7394    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    2.4610    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    2.3265   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    3.2747   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    3.9065   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    4.2679    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    3.2860    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    3.1027   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    0.0109   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 15 21  1  0
  7  2  1  0
 21 10  1  0
 18  5  1  0
 21  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  6 31  1  1
  7 32  1  1
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  6
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       3.073  -2.916   0.629  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.524  -1.539   0.664  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.112  -0.599  -0.344  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.777   0.794   0.073  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.362   1.025   0.511  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.472  -0.114   0.642  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.034  -1.489   0.472  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.664  -2.114  -0.872  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.809  -2.392  -0.953  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.580  -1.288  -0.212  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.014  -1.805   1.087  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.830  -1.047  -1.061  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.617   0.125  -0.569  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.792   1.354  -0.694  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.448   1.222   0.012  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.724   1.496   1.469  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.584   2.304  -0.570  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.856   2.204  -0.309  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.304   3.536   0.306  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.488   2.190  -1.580  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.768  -0.066  -0.263  0.00  0.00           C+0
HETATM   22  H   UNK     0       3.218  -3.316  -0.398  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.110  -2.881   1.071  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.481  -3.570   1.267  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.738  -1.108   1.674  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.827  -0.804  -1.385  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.220  -0.728  -0.300  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.083   1.448  -0.800  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.547   1.079   0.854  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.480   1.485   1.546  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.013  -0.132   1.669  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.633  -2.236   1.222  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.238  -3.071  -0.920  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.951  -1.514  -1.726  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.099  -2.434  -2.014  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.012  -3.382  -0.501  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.507  -1.472   1.983  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.115  -1.619   1.271  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.953  -2.936   1.102  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.568  -0.867  -2.114  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.472  -1.952  -0.940  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.976   0.042   0.465  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.499   0.231  -1.230  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.269   2.281  -0.347  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.579   1.518  -1.790  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.843   1.683   2.082  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.424   0.739   1.873  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.314   2.461   1.485  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.846   2.326  -1.673  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.039   3.275  -0.201  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.230   3.906  -0.132  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.495   4.268   0.345  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.546   3.286   1.381  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.565   3.103  -1.948  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.334   0.011  -1.306  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3    7   25                                             
CONECT    3    2    4   26   27                                             
CONECT    4    3    5   28   29                                             
CONECT    5    4    6   18   30                                             
CONECT    6    5    7   21   31                                             
CONECT    7    6    8    2   32                                             
CONECT    8    7    9   33   34                                             
CONECT    9    8   10   35   36                                             
CONECT   10    9   11   12   21                                             
CONECT   11   10   37   38   39                                             
CONECT   12   10   13   40   41                                             
CONECT   13   12   14   42   43                                             
CONECT   14   13   15   44   45                                             
CONECT   15   14   16   17   21                                             
CONECT   16   15   46   47   48                                             
CONECT   17   15   18   49   50                                             
CONECT   18   17   19   20    5                                             
CONECT   19   18   51   52   53                                             
CONECT   20   18   54                                                       
CONECT   21   15   10    6   55                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

RDKit          3D

55 58  0  0  0  0  0  0  0  0999 V2000
    3.0730   -2.9163    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.5393    0.6635 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1125   -0.5991   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    0.7937    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    1.0246    0.5106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4720   -0.1144    0.6415 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0337   -1.4888    0.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6641   -2.1140   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.3916   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -1.2882   -0.2120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0145   -1.8054    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -1.0469   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    0.1254   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921    1.3542   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    1.2218    0.0118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7245    1.4957    1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    2.3042   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    2.2040   -0.3091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3043    3.5364    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    2.1899   -1.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -0.0660   -0.2633 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2181   -3.3158   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -2.8813    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -3.5699    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.1079    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -0.8036   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -0.7277   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    1.4479   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    1.0786    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    1.4853    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -0.1319    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -2.2365    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -3.0710   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -1.5140   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -2.4345   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -3.3817   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -1.4725    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154   -1.6193    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -2.9357    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -0.8672   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -1.9518   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764    0.0415    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993    0.2313   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    2.2810   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    1.5180   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    1.6829    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240    0.7394    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    2.4610    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    2.3265   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    3.2747   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    3.9065   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    4.2679    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    3.2860    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    3.1027   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    0.0109   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 15 21  1  0
  7  2  1  0
 21 10  1  0
 18  5  1  0
 21  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  6 31  1  1
  7 32  1  1
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄O

Average Mass

290.4910 Da

Monoisotopic Mass

290.26097 Da

IUPAC Name

(1S,3aR,3a^{1}R,4S,5aR,5a^{1}S,8aS,10aS)-1,4,5a,8a-tetramethyl-hexadecahydropyren-4-ol

Traditional Name

(1S,3aR,3a^{1}R,4S,5aR,5a^{1}S,8aS,10aS)-1,4,5a,8a-tetramethyl-dodecahydro-1H-pyren-4-ol

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@]1(C)CCC[C@](C)(C[C@]2(C)O)[C@@H]31

InChI Identifier

InChI=1S/C20H34O/c1-13-6-7-15-16-14(13)8-11-18(2)9-5-10-19(3,17(16)18)12-20(15,4)21/h13-17,21H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,18-,19+,20-/m0/s1

InChI Key

QMUQTWJCAUSPCE-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
Streptomyces sp.	NPAtlas	25605043

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	4.18	ALOGPS
logP	4.64	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-0.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	87.62 m³·mol⁻¹	ChemAxon
Polarizability	35.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009541

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437386

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yamada Y, Arima S, Nagamitsu T, Johmoto K, Uekusa H, Eguchi T, Shin-ya K, Cane DE, Ikeda H: Novel terpenes generated by heterologous expression of bacterial terpene synthase genes in an engineered Streptomyces host. J Antibiot (Tokyo). 2015 Jun;68(6):385-94. doi: 10.1038/ja.2014.171. Epub 2015 Jan 21. [PubMed:25605043 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for Odyverdiene B (NP0013744)

MOL for NP0013744 (Odyverdiene B)

3D MOL for NP0013744 (Odyverdiene B)

3D SDF for NP0013744 (Odyverdiene B)

3D-SDF for NP0013744 (Odyverdiene B)

PDB for NP0013744 (Odyverdiene B)

3D PDB for NP0013744 (Odyverdiene B)

SMILES for NP0013744 (Odyverdiene B)

INCHI for NP0013744 (Odyverdiene B)

Structure for NP0013744 (Odyverdiene B)

3D Structure for NP0013744 (Odyverdiene B)