NP-MRD: Showing NP-Card for trogopteroid G (NP0039416)

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Record Information

Version

2.0

Created at

2021-06-20 21:51:17 UTC

Updated at

2021-06-30 00:12:44 UTC

NP-MRD ID

NP0039416

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trogopteroid G

Provided By

JEOL Database JEOL Logo

Description

TROGOPTEROID G belongs to the class of organic compounds known as 3-hydroxysteroids. These are steroids carrying a hydroxyl group at the 3-position of the steroid backbone. trogopteroid G is found in Trogopterus xanthipes. trogopteroid G was first documented in 2010 (Zhao, J., et al.). Based on a literature review very few articles have been published on TROGOPTEROID G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123513D          

 49 51  0  0  0  0            999 V2000
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   -1.1484   -0.9521    3.0040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0739   -0.4816    4.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6061   -1.5146    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123513D          

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 10  4  1  0  0  0  0
 13 38  1  1  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
 22  9  1  0  0  0  0
  4  2  1  0  0  0  0
 20 18  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  6  0  0  0
  2  3  1  0  0  0  0
 20 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
  6 31  1  0  0  0  0
 17 44  1  0  0  0  0
  2 27  1  6  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039416

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(C([H])=C1[H])[C@]1(C([H])=C([H])C(=O)[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-12(2)18-13-5-8-16-19(3,14(13)6-7-15(18)22)10-9-17(23)20(16,4)11-21/h6-7,9-10,12,16,21-22H,5,8,11H2,1-4H3/t16-,19-,20-/m1/s1

> <INCHI_KEY>
FPNBOQARUCJXBH-NSISKUIASA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.425

> <EXACT_MASS>
314.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86940622043534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aS,10aR)-7-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-8-(propan-2-yl)-1,2,4a,9,10,10a-hexahydrophenanthren-2-one

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.303275779

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.942593617760153

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.067227242579312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.82391208274967

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
93.26889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trogopteroid G

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.5717   -2.3414    3.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -0.9521    3.0040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0739   -0.4816    4.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.8770    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -1.5800    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -2.3660    2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   -1.5146    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -0.7261   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    0.0163   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -0.1047    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    0.5986    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    1.1815   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    1.8975   -1.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3424    2.9037   -2.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8067    4.1752   -1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    2.3417   -3.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    3.3581   -3.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    3.3660   -3.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    4.1768   -4.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    2.8292   -3.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613    1.6948   -2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.8645   -1.8564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7267   -0.1379   -2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -2.6486    2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -3.1079    3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -2.3372    4.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -0.2614    3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -0.3806    5.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    0.4961    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -1.1783    4.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521   -2.7769    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -2.0711   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.7183   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -0.1016    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.4130    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    1.8643   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    0.3839   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    2.5308   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    4.5929   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    3.9639   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    4.9736   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    1.6006   -3.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    1.8718   -2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    3.8590   -4.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    3.3733   -3.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907    1.3476   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -0.8827   -3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.3467   -3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -0.6990   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 14  1  0
  5  4  2  0
 14 13  1  0
 22 21  1  0
 22 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
  9 10  2  0
 14 16  1  6
  9  8  1  0
 14 15  1  0
 10  4  1  0
 13 38  1  1
  5  7  1  0
  5  6  1  0
  7  8  2  0
 16 17  1  0
 22  9  1  0
  4  2  1  0
 20 18  1  0
  2  1  1  0
 22 23  1  6
  2  3  1  0
 20 21  2  0
 18 19  2  0
 20 45  1  0
 21 46  1  0
 12 36  1  0
 12 37  1  0
 11 34  1  0
 11 35  1  0
  7 32  1  0
  8 33  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 16 42  1  0
 16 43  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
  6 31  1  0
 17 44  1  0
  2 27  1  6
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.572  -2.341   3.292  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.148  -0.952   3.004  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.074  -0.482   4.133  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.798  -0.877   1.617  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.986  -1.580   1.349  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.545  -2.366   2.318  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.606  -1.515   0.109  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.058  -0.726  -0.896  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.877   0.016  -0.692  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.214  -0.105   0.562  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.108   0.599   0.801  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.777   1.182  -0.438  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.265   1.898  -1.299  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.342   2.904  -2.337  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.807   4.175  -1.580  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.523   2.342  -3.162  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.214   3.358  -3.889  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.728   3.366  -3.330  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.479   4.177  -4.225  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.103   2.829  -3.236  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.361   1.695  -2.572  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.301   0.865  -1.856  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.727  -0.138  -2.885  0.00  0.00           C+0
HETATM   24  H   UNK     0       0.120  -2.649   2.499  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.348  -3.108   3.372  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.016  -2.337   4.236  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.302  -0.261   3.049  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.509  -0.381   5.067  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.510   0.496   3.900  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.893  -1.178   4.332  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.352  -2.777   1.971  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.515  -2.071  -0.097  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.563  -0.718  -1.859  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.824  -0.102   1.247  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.068   1.413   1.515  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.568   1.864  -0.109  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.275   0.384  -0.999  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.838   2.531  -0.598  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.005   4.593  -0.973  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.651   3.964  -0.917  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.118   4.974  -2.264  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.206   1.601  -3.896  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.270   1.872  -2.517  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.543   3.859  -4.398  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.872   3.373  -3.774  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.391   1.348  -2.579  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.475  -0.883  -3.185  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.415   0.347  -3.813  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.125  -0.699  -2.488  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    4    1    3   27                                             
CONECT    3    2   28   29   30                                             
CONECT    4    5   10    2                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   31                                                       
CONECT    7    5    8   32                                                  
CONECT    8    9    7   33                                                  
CONECT    9   10    8   22                                                  
CONECT   10   11    9    4                                                  
CONECT   11   12   10   34   35                                             
CONECT   12   13   11   36   37                                             
CONECT   13   14   22   12   38                                             
CONECT   14   18   13   16   15                                             
CONECT   15   14   39   40   41                                             
CONECT   16   14   17   42   43                                             
CONECT   17   16   44                                                       
CONECT   18   14   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   45                                                  
CONECT   21   22   20   46                                                  
CONECT   22   21   13    9   23                                             
CONECT   23   22   47   48   49                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

RDKit          3D

49 51  0  0  0  0  0  0  0  0999 V2000
   -0.5717   -2.3414    3.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -0.9521    3.0040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0739   -0.4816    4.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.8770    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -1.5800    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -2.3660    2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   -1.5146    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -0.7261   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    0.0163   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -0.1047    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    0.5986    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    1.1815   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    1.8975   -1.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3424    2.9037   -2.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8067    4.1752   -1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    2.3417   -3.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    3.3581   -3.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    3.3660   -3.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    4.1768   -4.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    2.8292   -3.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613    1.6948   -2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.8645   -1.8564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7267   -0.1379   -2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -2.6486    2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -3.1079    3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -2.3372    4.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -0.2614    3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -0.3806    5.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    0.4961    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -1.1783    4.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521   -2.7769    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -2.0711   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.7183   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -0.1016    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.4130    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    1.8643   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    0.3839   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    2.5308   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    4.5929   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    3.9639   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    4.9736   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    1.6006   -3.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    1.8718   -2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    3.8590   -4.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    3.3733   -3.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907    1.3476   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -0.8827   -3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.3467   -3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -0.6990   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 14  1  0
  5  4  2  0
 14 13  1  0
 22 21  1  0
 22 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
  9 10  2  0
 14 16  1  6
  9  8  1  0
 14 15  1  0
 10  4  1  0
 13 38  1  1
  5  7  1  0
  5  6  1  0
  7  8  2  0
 16 17  1  0
 22  9  1  0
  4  2  1  0
 20 18  1  0
  2  1  1  0
 22 23  1  6
  2  3  1  0
 20 21  2  0
 18 19  2  0
 20 45  1  0
 21 46  1  0
 12 36  1  0
 12 37  1  0
 11 34  1  0
 11 35  1  0
  7 32  1  0
  8 33  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 16 42  1  0
 16 43  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
  6 31  1  0
 17 44  1  0
  2 27  1  6
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₃

Average Mass

314.4250 Da

Monoisotopic Mass

314.18819 Da

IUPAC Name

(1S,4aS,10aR)-7-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-8-(propan-2-yl)-1,2,4a,9,10,10a-hexahydrophenanthren-2-one

Traditional Name

trogopteroid G

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C(C([H])=C1[H])[C@]1(C([H])=C([H])C(=O)[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H26O3/c1-12(2)18-13-5-8-16-19(3,14(13)6-7-15(18)22)10-9-17(23)20(16,4)11-21/h6-7,9-10,12,16,21-22H,5,8,11H2,1-4H3/t16-,19-,20-/m1/s1

InChI Key

FPNBOQARUCJXBH-NSISKUIASA-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
Trogopterus xanthipes	JEOL database	Zhao, J., et al, J. Nat. Prod. 73, 865 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-hydroxysteroids. These are steroids carrying a hydroxyl group at the 3-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

3-hydroxysteroids

Alternative Parents

Substituents

Totarane-skeleton
Diterpenoid
3-hydroxysteroid
Hydrophenanthrene
Phenanthrene
Tetralin
Cumene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Benzenoid
Cyclic ketone
Ketone
Primary alcohol
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	4.11	ALOGPS
logP	4.3	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.07	ChemAxon
pKa (Strongest Basic)	-2.8	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	2	ChemAxon
Refractivity	93.27 m³·mol⁻¹	ChemAxon
Polarizability	35.87 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

24669363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46833409

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao, J., et al. (2010). Zhao, J., et al, J. Nat. Prod. 73, 865 (2010). J. Nat. Prod..

Showing NP-Card for trogopteroid G (NP0039416)

MOL for NP0039416 (trogopteroid G)

3D MOL for NP0039416 (trogopteroid G)

3D SDF for NP0039416 (trogopteroid G)

3D-SDF for NP0039416 (trogopteroid G)

PDB for NP0039416 (trogopteroid G)

3D PDB for NP0039416 (trogopteroid G)

SMILES for NP0039416 (trogopteroid G)

INCHI for NP0039416 (trogopteroid G)

Structure for NP0039416 (trogopteroid G)

3D Structure for NP0039416 (trogopteroid G)