NP-MRD: Showing NP-Card for 4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one (NP0030146)

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Record Information

Version

2.0

Created at

2021-06-19 21:34:49 UTC

Updated at

2021-06-29 23:57:57 UTC

NP-MRD ID

NP0030146

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one

Provided By

JEOL Database JEOL Logo

Description

ZINC87492976 belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. 4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one is found in Juniperus polycarpos and Juniperus polycarpus var. seravschanica. 4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one was first documented in 2006 (Okasaka, M., et al.). Based on a literature review very few articles have been published on ZINC87492976.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123343D          

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M  END

     RDKit          3D

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  Mrv1652306192123343D          

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 10 36  1  1  0  0  0
 15 41  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
 18 43  1  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C(=O)C([H])([H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O3/c1-16(10-18)6-3-7-17(2)13-5-4-11(19)8-12(13)14(20)9-15(16)17/h8,13-15,18,20H,3-7,9-10H2,1-2H3/t13-,14+,15-,16+,17+/m0/s1

> <INCHI_KEY>
ZAYXCFZRTAJXMC-DMRKSPOLSA-N

> <FORMULA>
C17H26O3

> <MOLECULAR_WEIGHT>
278.392

> <EXACT_MASS>
278.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.405855089233235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,4bS,8S,8aR,10R)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.8167902823333333

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.592279539358085

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.551754449557915

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2275248823864326

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
78.8571

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,4bS,8S,8aR,10R)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.7876   -2.0830    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -1.3806   -0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3195   -2.4923   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -3.4227   -1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -0.4229    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    0.5543    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.4147   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    0.5953   -1.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6040    0.0211   -2.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    1.5521   -2.6581 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2788    2.7396   -3.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    3.4838   -4.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    2.5240   -5.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    2.8336   -6.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699    1.1918   -4.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    0.7791   -3.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930   -0.4625   -3.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0915   -0.0158   -2.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.3457   -2.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -0.5288   -1.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5385   -1.3643    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -2.8536    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -2.5727    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -3.0578    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -2.0994   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -4.1050   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    0.1586    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.9972    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.0234   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    1.2072    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    2.1199   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    2.0233   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    0.7940   -3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184   -0.7507   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -0.4094   -3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    1.9950   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    2.3964   -3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    3.4446   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666    3.9476   -3.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    4.2707   -4.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891    0.6382   -5.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -1.0640   -3.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -0.8096   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.1209   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -1.8534   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    0.0287   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 20 46  1  1
  8 20  1  0
  2  1  1  1
  6  5  1  0
 10 16  1  0
  6  7  1  0
 16 15  2  0
 20 19  1  0
 15 13  1  0
 19 17  1  0
 13 12  1  0
 17 16  1  0
 12 11  1  0
 11 10  1  0
  8 10  1  0
  2  3  1  0
  5  2  1  0
 17 18  1  0
  2 20  1  0
  3  4  1  0
  8  9  1  6
 13 14  2  0
  6 29  1  0
  6 30  1  0
  5 27  1  0
  5 28  1  0
  7 31  1  0
  7 32  1  0
 19 44  1  0
 19 45  1  0
 17 42  1  6
  9 33  1  0
  9 34  1  0
  9 35  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 10 36  1  1
 15 41  1  0
 12 39  1  0
 12 40  1  0
 11 37  1  0
 11 38  1  0
  3 24  1  0
  3 25  1  0
 18 43  1  0
  4 26  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.788  -2.083   0.791  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.332  -1.381  -0.031  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.319  -2.492  -0.467  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.725  -3.423  -1.359  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.059  -0.423   0.949  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   0.554   0.260  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.255   1.415  -0.752  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.537   0.595  -1.855  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.604   0.021  -2.823  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.449   1.552  -2.658  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.279   2.740  -3.335  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.611   3.484  -4.317  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.121   2.524  -5.361  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.247   2.834  -6.543  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.570   1.192  -4.899  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.323   0.779  -3.642  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.993  -0.463  -3.115  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.091  -0.016  -2.321  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.077  -1.346  -2.264  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.341  -0.529  -1.179  0.00  0.00           C+0
HETATM   21  H   UNK     0      -1.539  -1.364   1.138  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.307  -2.854   0.214  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.372  -2.573   1.680  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.652  -3.058   0.412  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.224  -2.099  -0.930  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.392  -4.105  -1.546  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.317   0.159   1.513  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.622  -0.997   1.696  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.830   0.023  -0.219  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.453   1.207   1.017  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.967   2.120  -1.196  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.518   2.023  -0.211  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.308   0.794  -3.148  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.218  -0.751  -2.367  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.163  -0.409  -3.726  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.144   1.995  -1.928  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.160   2.396  -3.886  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.633   3.445  -2.574  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.467   3.948  -3.814  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.033   4.271  -4.813  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.189   0.638  -5.595  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.409  -1.064  -3.932  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.553  -0.810  -2.001  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.693  -2.121  -1.797  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.363  -1.853  -2.920  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.129   0.029  -0.645  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    1    3    5   20                                             
CONECT    3    2    4   24   25                                             
CONECT    4    3   26                                                       
CONECT    5    6    2   27   28                                             
CONECT    6    5    7   29   30                                             
CONECT    7    8    6   31   32                                             
CONECT    8    7   20   10    9                                             
CONECT    9    8   33   34   35                                             
CONECT   10   16   11    8   36                                             
CONECT   11   12   10   37   38                                             
CONECT   12   13   11   39   40                                             
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16   13   41                                                  
CONECT   16   10   15   17                                                  
CONECT   17   19   16   18   42                                             
CONECT   18   17   43                                                       
CONECT   19   20   17   44   45                                             
CONECT   20   46    8   19    2                                             
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   15                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -0.7876   -2.0830    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -1.3806   -0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3195   -2.4923   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -3.4227   -1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -0.4229    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    0.5543    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.4147   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    0.5953   -1.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6040    0.0211   -2.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    1.5521   -2.6581 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2788    2.7396   -3.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    3.4838   -4.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    2.5240   -5.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    2.8336   -6.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699    1.1918   -4.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    0.7791   -3.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930   -0.4625   -3.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0915   -0.0158   -2.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.3457   -2.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -0.5288   -1.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5385   -1.3643    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -2.8536    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -2.5727    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -3.0578    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -2.0994   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -4.1050   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    0.1586    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.9972    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.0234   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    1.2072    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    2.1199   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    2.0233   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    0.7940   -3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184   -0.7507   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -0.4094   -3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    1.9950   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    2.3964   -3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    3.4446   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666    3.9476   -3.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    4.2707   -4.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891    0.6382   -5.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -1.0640   -3.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -0.8096   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.1209   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -1.8534   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    0.0287   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 20 46  1  1
  8 20  1  0
  2  1  1  1
  6  5  1  0
 10 16  1  0
  6  7  1  0
 16 15  2  0
 20 19  1  0
 15 13  1  0
 19 17  1  0
 13 12  1  0
 17 16  1  0
 12 11  1  0
 11 10  1  0
  8 10  1  0
  2  3  1  0
  5  2  1  0
 17 18  1  0
  2 20  1  0
  3  4  1  0
  8  9  1  6
 13 14  2  0
  6 29  1  0
  6 30  1  0
  5 27  1  0
  5 28  1  0
  7 31  1  0
  7 32  1  0
 19 44  1  0
 19 45  1  0
 17 42  1  6
  9 33  1  0
  9 34  1  0
  9 35  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 10 36  1  1
 15 41  1  0
 12 39  1  0
 12 40  1  0
 11 37  1  0
 11 38  1  0
  3 24  1  0
  3 25  1  0
 18 43  1  0
  4 26  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O₃

Average Mass

278.3920 Da

Monoisotopic Mass

278.18819 Da

IUPAC Name

(4aR,4bS,8S,8aR,10R)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-one

Traditional Name

(4aR,4bS,8S,8aR,10R)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C(=O)C([H])([H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]12[H]

InChI Identifier

InChI=1S/C17H26O3/c1-16(10-18)6-3-7-17(2)13-5-4-11(19)8-12(13)14(20)9-15(16)17/h8,13-15,18,20H,3-7,9-10H2,1-2H3/t13-,14+,15-,16+,17+/m0/s1

InChI Key

ZAYXCFZRTAJXMC-DMRKSPOLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Juniperus polycarpos	LOTUS Database	35616633
Juniperus polycarpus var. seravschanica	JEOL database	Okasaka, M., et al, Phytochemistry 67, 2635 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	1.97	ALOGPS
logP	1.82	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.55	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	78.86 m³·mol⁻¹	ChemAxon
Polarizability	31.41 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32794280

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86333769

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Okasaka, M., et al. (2006). Okasaka, M., et al, Phytochemistry 67, 2635 (2006). Phytochem..

Showing NP-Card for 4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one (NP0030146)

MOL for NP0030146 (4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one)

3D MOL for NP0030146 (4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one)

3D SDF for NP0030146 (4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one)

3D-SDF for NP0030146 (4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one)

PDB for NP0030146 (4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one)

3D PDB for NP0030146 (4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one)

SMILES for NP0030146 (4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one)

INCHI for NP0030146 (4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one)

Structure for NP0030146 (4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one)

3D Structure for NP0030146 (4-epi-7alpha,16-dihydroxypodocarp-8(14)-en-13-one)