NP-MRD: Showing NP-Card for trigoflavidone B (NP0041785)

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Record Information

Version

2.0

Created at

2021-06-20 23:36:51 UTC

Updated at

2021-06-30 00:16:30 UTC

NP-MRD ID

NP0041785

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trigoflavidone B

Provided By

JEOL Database JEOL Logo

Description

Trigoflavidone B belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. trigoflavidone B is found in Trigonostemon flavidus. trigoflavidone B was first documented in 2012 (Tang, G.-H., et al.). Based on a literature review very few articles have been published on Trigoflavidone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101363D          

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     RDKit          3D

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  Mrv1652306212101363D          

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   -1.5417    1.8424    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    0.7476    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    1.4064    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    1.1723    3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -1.0889    3.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    0.2915    2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -1.3375   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    0.2674   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.9184   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -3.5176   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 25  1  0  0  0  0
 16 12  1  0  0  0  0
  2  1  2  3  0  0  0
  8  7  2  0  0  0  0
  5  7  1  0  0  0  0
 16  8  1  0  0  0  0
  3  4  1  0  0  0  0
 16 18  1  1  0  0  0
 13 14  2  3  0  0  0
 12 11  1  0  0  0  0
  5  6  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 10  1  0  0  0  0
 20 22  1  0  0  0  0
 12 13  1  0  0  0  0
 20 21  2  0  0  0  0
 10  9  1  0  0  0  0
 12 37  1  1  0  0  0
 13 15  1  0  0  0  0
 22 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 24  1  6  0  0  0
 25 24  1  0  0  0  0
  8  9  1  0  0  0  0
 16 17  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  6  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
  7 32  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
  2 28  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0041785

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@]1(C(=O)C([H])=C2[C@]3(O[C@@]13[H])C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-7-19(4)16(22)12-15-20(5,10-9-17(23)24-6)14(13(2)3)8-11-21(15)18(19)25-21/h7,12,14,18H,1-2,8-11H2,3-6H3/t14-,18+,19+,20-,21-/m1/s1

> <INCHI_KEY>
FFTASPOSHPKRSE-NKXUHPISSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.451

> <EXACT_MASS>
344.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.92972578241293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-[(R,2R,3R,5aR,5bS)--ethenyl-2-dimethyl--oxo-3-(prop-1-en-2-yl)-H,H,2H,3H,4H,5H,5bH-naphtho[1,8a-b]oxiren-2-yl]propanoate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.737615353

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.265201824082972

> <JCHEM_POLAR_SURFACE_AREA>
55.900000000000006

> <JCHEM_REFRACTIVITY>
96.65309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(R,2R,3R,5aR,5bS)--ethenyl-2-dimethyl--oxo-3-(prop-1-en-2-yl)-3H,4H,5H,5bH-naphtho[1,8a-b]oxiren-2-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.7108   -2.0902   -3.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -1.7539   -3.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -1.8781   -2.3231 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4705   -2.8229   -2.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -0.5024   -1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    0.2050   -2.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -0.0208   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -0.6453    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -1.8174    0.1664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9531   -2.7538    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -1.9847    2.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -1.1035    2.9855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4004   -0.5622    4.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675   -0.0333    4.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -0.7383    5.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -0.0400    1.8756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7895    1.1152    1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.6236    2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -0.2921    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -0.9241    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -2.0834    0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -0.0252    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -0.5459   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.6729   -0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -2.4509   -1.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3934   -2.5049   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -1.9415   -4.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -1.3320   -4.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -3.8233   -2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -2.4439   -3.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -2.9405   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476    0.8992   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -3.4238    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -3.3953    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -1.3874    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -2.7024    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   -1.8124    3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108    0.3067    5.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.0841    4.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -0.1133    5.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -1.7841    5.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -0.4658    6.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    1.6801    2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.8424    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    0.7476    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    1.4064    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    1.1723    3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -1.0889    3.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    0.2915    2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -1.3375   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    0.2674   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.9184   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -3.5176   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 25  1  0
 16 12  1  0
  2  1  2  3
  8  7  2  0
  5  7  1  0
 16  8  1  0
  3  4  1  0
 16 18  1  1
 13 14  2  3
 12 11  1  0
  5  6  2  0
 18 19  1  0
 19 20  1  0
 11 10  1  0
 20 22  1  0
 12 13  1  0
 20 21  2  0
 10  9  1  0
 12 37  1  1
 13 15  1  0
 22 23  1  0
  9 25  1  0
  9 24  1  6
 25 24  1  0
  8  9  1  0
 16 17  1  0
  5  3  1  0
  3  2  1  6
 11 35  1  0
 11 36  1  0
 10 33  1  0
 10 34  1  0
  7 32  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
 14 38  1  0
 14 39  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  1
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.711  -2.090  -3.968  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.447  -1.754  -3.673  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.737  -1.878  -2.323  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.471  -2.823  -2.525  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.131  -0.502  -1.984  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.439   0.205  -2.821  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.110  -0.021  -0.579  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.749  -0.645   0.433  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.625  -1.817   0.166  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.953  -2.754   1.293  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.343  -1.985   2.540  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.160  -1.103   2.986  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.400  -0.562   4.405  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.567  -0.033   4.816  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.277  -0.738   5.396  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.748  -0.040   1.876  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.790   1.115   1.821  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.627   0.624   2.268  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.841  -0.292   2.465  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.365  -0.924   1.203  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.148  -2.083   0.877  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.098  -0.025   0.493  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.659  -0.546  -0.714  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.706  -1.673  -0.776  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.581  -2.451  -1.209  0.00  0.00           C+0
HETATM   26  H   UNK     0      -3.393  -2.505  -3.234  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.099  -1.942  -4.972  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.843  -1.332  -4.479  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.147  -3.823  -2.838  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.166  -2.444  -3.284  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.038  -2.941  -1.595  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.448   0.899  -0.454  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.778  -3.424   1.018  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.086  -3.395   1.496  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.240  -1.387   2.342  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.601  -2.702   3.329  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.326  -1.812   3.074  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.711   0.307   5.838  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.417   0.084   4.150  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.580  -0.113   5.134  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.046  -1.784   5.423  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.579  -0.466   6.413  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.823   1.680   2.758  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.542   1.842   1.038  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.799   0.748   1.611  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.892   1.406   1.547  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.485   1.172   3.209  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.652  -1.089   3.189  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.662   0.292   2.902  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.380  -1.337  -0.486  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.185   0.267  -1.221  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.875  -0.918  -1.379  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.744  -3.518  -1.308  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    1    3   28                                                  
CONECT    3   25    4    5    2                                             
CONECT    4    3   29   30   31                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5   32                                                  
CONECT    8    7   16    9                                                  
CONECT    9   10   25   24    8                                             
CONECT   10   11    9   33   34                                             
CONECT   11   12   10   35   36                                             
CONECT   12   16   11   13   37                                             
CONECT   13   14   12   15                                                  
CONECT   14   13   38   39                                                  
CONECT   15   13   40   41   42                                             
CONECT   16   12    8   18   17                                             
CONECT   17   16   43   44   45                                             
CONECT   18   16   19   46   47                                             
CONECT   19   18   20   48   49                                             
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   50   51   52                                             
CONECT   24    9   25                                                       
CONECT   25    3    9   24   53                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    7                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   25                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
   -2.7108   -2.0902   -3.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -1.7539   -3.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -1.8781   -2.3231 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4705   -2.8229   -2.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -0.5024   -1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    0.2050   -2.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -0.0208   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -0.6453    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -1.8174    0.1664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9531   -2.7538    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -1.9847    2.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -1.1035    2.9855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4004   -0.5622    4.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675   -0.0333    4.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -0.7383    5.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -0.0400    1.8756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7895    1.1152    1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.6236    2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -0.2921    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -0.9241    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -2.0834    0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -0.0252    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -0.5459   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.6729   -0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -2.4509   -1.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3934   -2.5049   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -1.9415   -4.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -1.3320   -4.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -3.8233   -2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -2.4439   -3.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -2.9405   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476    0.8992   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -3.4238    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -3.3953    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -1.3874    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -2.7024    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   -1.8124    3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108    0.3067    5.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.0841    4.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -0.1133    5.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -1.7841    5.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -0.4658    6.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    1.6801    2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.8424    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    0.7476    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    1.4064    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    1.1723    3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -1.0889    3.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    0.2915    2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -1.3375   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    0.2674   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.9184   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -3.5176   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 25  1  0
 16 12  1  0
  2  1  2  3
  8  7  2  0
  5  7  1  0
 16  8  1  0
  3  4  1  0
 16 18  1  1
 13 14  2  3
 12 11  1  0
  5  6  2  0
 18 19  1  0
 19 20  1  0
 11 10  1  0
 20 22  1  0
 12 13  1  0
 20 21  2  0
 10  9  1  0
 12 37  1  1
 13 15  1  0
 22 23  1  0
  9 25  1  0
  9 24  1  6
 25 24  1  0
  8  9  1  0
 16 17  1  0
  5  3  1  0
  3  2  1  6
 11 35  1  0
 11 36  1  0
 10 33  1  0
 10 34  1  0
  7 32  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
 14 38  1  0
 14 39  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  1
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₄

Average Mass

344.4510 Da

Monoisotopic Mass

344.19876 Da

IUPAC Name

methyl 3-[(R,2R,3R,5aR,5bS)--ethenyl-2-dimethyl--oxo-3-(prop-1-en-2-yl)-H,H,2H,3H,4H,5H,5bH-naphtho[1,8a-b]oxiren-2-yl]propanoate

Traditional Name

methyl 3-[(R,2R,3R,5aR,5bS)--ethenyl-2-dimethyl--oxo-3-(prop-1-en-2-yl)-3H,4H,5H,5bH-naphtho[1,8a-b]oxiren-2-yl]propanoate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])[C@]1(C(=O)C([H])=C2[C@]3(O[C@@]13[H])C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H28O4/c1-7-19(4)16(22)12-15-20(5,10-9-17(23)24-6)14(13(2)3)8-11-21(15)18(19)25-21/h7,12,14,18H,1-2,8-11H2,3-6H3/t14-,18+,19+,20-,21-/m1/s1

InChI Key

FFTASPOSHPKRSE-NKXUHPISSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Trigonostemon flavidus	JEOL database	Tang, G.-H., et al, Tetrahedron 68, 9679 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Cyclohexenone
Methyl ester
Carboxylic acid ester
Ketone
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.82	ALOGPS
logP	3.74	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.65 m³·mol⁻¹	ChemAxon
Polarizability	37.93 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	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71482832

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang, G.-H., et al. (2012). Tang, G.-H., et al, Tetrahedron 68, 9679 (2012). Tetrahedron.

Showing NP-Card for trigoflavidone B (NP0041785)

MOL for NP0041785 (trigoflavidone B)

3D MOL for NP0041785 (trigoflavidone B)

3D SDF for NP0041785 (trigoflavidone B)

3D-SDF for NP0041785 (trigoflavidone B)

PDB for NP0041785 (trigoflavidone B)

3D PDB for NP0041785 (trigoflavidone B)

SMILES for NP0041785 (trigoflavidone B)

INCHI for NP0041785 (trigoflavidone B)

Structure for NP0041785 (trigoflavidone B)

3D Structure for NP0041785 (trigoflavidone B)