NP-MRD: Showing NP-Card for 13-methoxy-8,12-podocarpadiene-2,11,14-trione (NP0025896)

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Record Information

Version

2.0

Created at

2021-06-19 17:54:07 UTC

Updated at

2021-06-29 23:51:07 UTC

NP-MRD ID

NP0025896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-methoxy-8,12-podocarpadiene-2,11,14-trione

Provided By

JEOL Database JEOL Logo

Description

13-methoxy-8,12-podocarpadiene-2,11,14-trione is found in Twiwania cryptomerioides. 13-methoxy-8,12-podocarpadiene-2,11,14-trione was first documented in 2001 (Kuo, Y.-H., et al.). Based on a literature review very few articles have been published on 13-Methoxypodocarpa-8,12-diene-2,11,14-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119543D          

 44 46  0  0  0  0            999 V2000
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   -1.9459    3.4406   -3.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1885    0.2747    2.1035 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3502   -0.7976    2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.3832    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    1.4338    3.0981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9023    2.6727    2.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0817    3.1870    1.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9270    2.1119    0.1462 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


  Mrv1652306192119543D          

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M  END
> <DATABASE_ID>
NP0025896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC([H])([H])[H])C(=O)C2=C(C1=O)[C@@]1(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c1-17(2)8-10(19)9-18(3)14(17)6-5-11-15(18)12(20)7-13(22-4)16(11)21/h7,14H,5-6,8-9H2,1-4H3/t14-,18-/m0/s1

> <INCHI_KEY>
PWASEQVEASRCKJ-KSSFIOAISA-N

> <FORMULA>
C18H22O4

> <MOLECULAR_WEIGHT>
302.37

> <EXACT_MASS>
302.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.65077285019474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4,6-trione

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.542141156333333

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.57442439676366

> <JCHEM_PKA_STRONGEST_BASIC>
-4.940035064875905

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
84.49859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-7,8a,9,10-tetrahydro-5H-phenanthrene-1,4,6-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.2001    3.0259   -5.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    3.9280   -3.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    3.4406   -3.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    4.2998   -2.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    3.9202   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    4.7684   -1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    2.5156   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    1.6325   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    0.1713   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -0.2910   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    0.7936    0.8501 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1885    0.2747    2.1035 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3502   -0.7976    2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.3832    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    1.4338    3.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    2.6727    2.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    3.2672    2.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817    3.1870    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    2.1119    0.1462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2867    1.9460   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    2.0202   -2.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    1.1829   -3.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    3.6207   -5.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    2.3683   -4.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    2.4518   -5.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    5.3410   -2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -0.4498   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -0.0253   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.2247    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035   -0.5441   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.0732    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.4444    3.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -1.0433    3.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -1.7334    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    0.3353    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.8870    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -1.1422    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    1.7072    3.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    1.1517    3.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    3.5041    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    4.0800    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946    1.1009   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    2.8362   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8226    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 12 11  1  0
 19 18  1  0
 19 11  1  0
  7  5  1  0
  8 21  1  0
  3 21  1  0
  4  3  2  0
  4  5  1  0
 16 15  1  0
 21 22  2  0
 16 18  1  0
  5  6  2  0
 19 20  1  6
  3  2  1  0
 15 12  1  0
  2  1  1  0
 19  7  1  0
 12 13  1  1
 11 10  1  0
 12 14  1  0
 10  9  1  0
 11 31  1  1
  9  8  1  0
 16 17  2  0
 15 38  1  0
 15 39  1  0
 10 29  1  0
 10 30  1  0
  9 27  1  0
  9 28  1  0
  4 26  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 18 40  1  0
 18 41  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  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      -3.200   3.026  -5.016  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.838   3.928  -3.975  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.946   3.441  -3.030  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.085   4.300  -2.485  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.092   3.920  -1.472  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.706   4.768  -1.096  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.087   2.516  -0.961  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.941   1.633  -1.520  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.996   0.171  -1.153  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.102  -0.291  -0.199  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.394   0.794   0.850  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.188   0.275   2.103  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.350  -0.798   2.850  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.541  -0.383   1.773  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.394   1.434   3.098  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.902   2.673   2.412  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.898   3.267   2.821  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.082   3.187   1.251  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.927   2.112   0.146  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.287   1.946  -0.574  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.934   2.020  -2.572  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.713   1.183  -3.018  0.00  0.00           O+0
HETATM   23  H   UNK     0      -3.579   3.621  -5.853  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.011   2.368  -4.690  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.340   2.452  -5.377  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.072   5.341  -2.788  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.947  -0.450  -2.056  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.969  -0.025  -0.682  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.233  -1.225   0.262  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.004  -0.544  -0.767  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.592   1.073   1.262  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.669  -0.444   3.044  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.801  -1.043   3.819  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.283  -1.733   2.286  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.300   0.335   1.463  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.952  -0.887   2.657  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.445  -1.142   0.991  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.451   1.707   3.588  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.098   1.152   3.890  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.107   3.504   1.640  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.599   4.080   0.888  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.295   1.101  -1.269  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.535   2.836  -1.165  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.119   1.823   0.119  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    1                                                       
CONECT    3   21    4    2                                                  
CONECT    4    3    5   26                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5   19                                                  
CONECT    8    7   21    9                                                  
CONECT    9   10    8   27   28                                             
CONECT   10   11    9   29   30                                             
CONECT   11   12   19   10   31                                             
CONECT   12   11   15   13   14                                             
CONECT   13   12   32   33   34                                             
CONECT   14   12   35   36   37                                             
CONECT   15   16   12   38   39                                             
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   19   16   40   41                                             
CONECT   19   18   11   20    7                                             
CONECT   20   19   42   43   44                                             
CONECT   21    8    3   22                                                  
CONECT   22   21                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    4                                                            
CONECT   27    9                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   13                                                            
CONECT   33   13                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

RDKit          3D

44 46  0  0  0  0  0  0  0  0999 V2000
   -3.2001    3.0259   -5.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    3.9280   -3.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    3.4406   -3.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    4.2998   -2.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    3.9202   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    4.7684   -1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    2.5156   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    1.6325   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    0.1713   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -0.2910   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    0.7936    0.8501 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1885    0.2747    2.1035 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3502   -0.7976    2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.3832    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    1.4338    3.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    2.6727    2.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    3.2672    2.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817    3.1870    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    2.1119    0.1462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2867    1.9460   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    2.0202   -2.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    1.1829   -3.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    3.6207   -5.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    2.3683   -4.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    2.4518   -5.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    5.3410   -2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -0.4498   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -0.0253   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.2247    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035   -0.5441   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.0732    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.4444    3.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -1.0433    3.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -1.7334    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    0.3353    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.8870    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -1.1422    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    1.7072    3.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    1.1517    3.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    3.5041    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    4.0800    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946    1.1009   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    2.8362   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8226    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 12 11  1  0
 19 18  1  0
 19 11  1  0
  7  5  1  0
  8 21  1  0
  3 21  1  0
  4  3  2  0
  4  5  1  0
 16 15  1  0
 21 22  2  0
 16 18  1  0
  5  6  2  0
 19 20  1  6
  3  2  1  0
 15 12  1  0
  2  1  1  0
 19  7  1  0
 12 13  1  1
 11 10  1  0
 12 14  1  0
 10  9  1  0
 11 31  1  1
  9  8  1  0
 16 17  2  0
 15 38  1  0
 15 39  1  0
 10 29  1  0
 10 30  1  0
  9 27  1  0
  9 28  1  0
  4 26  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 18 40  1  0
 18 41  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂O₄

Average Mass

302.3700 Da

Monoisotopic Mass

302.15181 Da

IUPAC Name

(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4,6-trione

Traditional Name

(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-7,8a,9,10-tetrahydro-5H-phenanthrene-1,4,6-trione

CAS Registry Number

Not Available

SMILES

[H]C1=C(OC([H])([H])[H])C(=O)C2=C(C1=O)[C@@]1(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C18H22O4/c1-17(2)8-10(19)9-18(3)14(17)6-5-11-15(18)12(20)7-13(22-4)16(11)21/h7,14H,5-6,8-9H2,1-4H3/t14-,18-/m0/s1

InChI Key

PWASEQVEASRCKJ-KSSFIOAISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taiwania cryptomerioides	JEOL database	Kuo, Y.-H., et al, Chem. Pharm. Bull. 49, 1033 (2001)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Phenanthrene
Hydrophenanthrene
Vinylogous ester
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.58	ALOGPS
logP	2.54	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	19.57	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	84.5 m³·mol⁻¹	ChemAxon
Polarizability	32.65 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

9132835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10957618

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuo, Y.-H., et al. (2001). Kuo, Y.-H., et al, Chem. Pharm. Bull. 49, 1033 (2001). Chem. Pharm. Bull..

Showing NP-Card for 13-methoxy-8,12-podocarpadiene-2,11,14-trione (NP0025896)

MOL for NP0025896 (13-methoxy-8,12-podocarpadiene-2,11,14-trione)

3D MOL for NP0025896 (13-methoxy-8,12-podocarpadiene-2,11,14-trione)

3D SDF for NP0025896 (13-methoxy-8,12-podocarpadiene-2,11,14-trione)

3D-SDF for NP0025896 (13-methoxy-8,12-podocarpadiene-2,11,14-trione)

PDB for NP0025896 (13-methoxy-8,12-podocarpadiene-2,11,14-trione)

3D PDB for NP0025896 (13-methoxy-8,12-podocarpadiene-2,11,14-trione)

SMILES for NP0025896 (13-methoxy-8,12-podocarpadiene-2,11,14-trione)

INCHI for NP0025896 (13-methoxy-8,12-podocarpadiene-2,11,14-trione)

Structure for NP0025896 (13-methoxy-8,12-podocarpadiene-2,11,14-trione)

3D Structure for NP0025896 (13-methoxy-8,12-podocarpadiene-2,11,14-trione)