NP-MRD: Showing NP-Card for mallonicusin E (NP0043610)

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Record Information

Version

2.0

Created at

2021-06-21 00:58:08 UTC

Updated at

2021-06-30 00:19:23 UTC

NP-MRD ID

NP0043610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mallonicusin E

Provided By

JEOL Database JEOL Logo

Description

mallonicusin E is found in Mallotus japonicus. mallonicusin E was first documented in 2013 (Li, D. -Z., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102583D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102583D          

 55 56  0  0  0  0            999 V2000
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   -6.4274   -0.9400    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018    0.7332    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    1.3418   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925   -0.2617   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300    2.4174    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    2.5621    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    0.5735    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    1.9454    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    1.7204   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.5064   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    1.8008   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.6185    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633    2.5703    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -0.1293    2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -0.4329    3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    2.0017    3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  1  0  0  0
 16 14  1  0  0  0  0
 11 13  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 11  1  0  0  0  0
 18 19  1  6  0  0  0
 11 10  1  0  0  0  0
  5  4  1  0  0  0  0
 18 17  1  0  0  0  0
  4  3  1  0  0  0  0
 18  5  1  0  0  0  0
  3  2  1  0  0  0  0
 10  9  1  0  0  0  0
  2 20  1  0  0  0  0
  9  8  1  0  0  0  0
  2  1  2  3  0  0  0
  8  6  1  0  0  0  0
 20 22  1  0  0  0  0
  6  5  1  0  0  0  0
 22 23  1  0  0  0  0
 18 10  1  0  0  0  0
 10 37  1  1  0  0  0
  6  7  2  3  0  0  0
 20 21  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  5 30  1  1  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
 20 51  1  1  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043610

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-13-7-9-17-19(3,4)18(23)10-11-20(17,5)15(13)8-6-14(2)16(22)12-21/h15-17,21-22H,1-2,6-12H2,3-5H3/t15-,16-,17-,20+/m1/s1

> <INCHI_KEY>
YWMLRNLAYOGYAY-VIPLHTEESA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.47309370839058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,5R,8aS)-5-[(4S)-4,5-dihydroxy-3-methylidenepentyl]-1,1,4a-trimethyl-6-methylidene-decahydronaphthalen-2-one

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.4750571483333337

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.606833890426667

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.793185754499305

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9576423630379285

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
93.036

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,5R,8aS)-5-[(4S)-4,5-dihydroxy-3-methylidenepentyl]-1,1,4a-trimethyl-6-methylidene-hexahydronaphthalen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
    4.0862    0.0830   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    0.1970    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -0.6195    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.2220    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -0.6220    0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6703   -1.6121   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.6484   -1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -2.5784   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -1.8295   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -0.7988    0.5771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5491   -0.2057    0.9102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4632   -1.3343    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    0.4328   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090    0.8495    2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    0.9546    2.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872    1.8488    1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526    1.1593    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.2290    0.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0219    1.1006   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    1.0967    1.9798 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4126    2.1318    1.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    0.3389    3.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    1.2561    4.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249    0.6296   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -0.5789   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -1.4732    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -1.0563    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    0.7454   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    1.0002    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -1.2318    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -0.9563   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -2.3794   -2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -3.2542   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779   -3.2121    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -2.5774   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -1.3392   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -1.3803    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -1.8402    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -2.0868    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274   -0.9400    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018    0.7332    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    1.3418   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925   -0.2617   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300    2.4174    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    2.5621    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    0.5735    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    1.9454    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    1.7204   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.5064   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    1.8008   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.6185    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633    2.5703    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -0.1293    2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -0.4329    3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    2.0017    3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  1
 16 14  1  0
 11 13  1  0
 16 17  1  0
 14 15  2  0
 14 11  1  0
 18 19  1  6
 11 10  1  0
  5  4  1  0
 18 17  1  0
  4  3  1  0
 18  5  1  0
  3  2  1  0
 10  9  1  0
  2 20  1  0
  9  8  1  0
  2  1  2  3
  8  6  1  0
 20 22  1  0
  6  5  1  0
 22 23  1  0
 18 10  1  0
 10 37  1  1
  6  7  2  3
 20 21  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
  9 35  1  0
  9 36  1  0
  8 33  1  0
  8 34  1  0
  5 30  1  1
  7 31  1  0
  7 32  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
  4 28  1  0
  4 29  1  0
  3 26  1  0
  3 27  1  0
 20 51  1  1
  1 24  1  0
  1 25  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 21 52  1  0
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       4.086   0.083  -0.248  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.228   0.197   0.783  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.950  -0.620   0.803  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.714   0.222   0.433  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.590  -0.622   0.375  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.670  -1.612  -0.793  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.140  -1.648  -1.865  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.823  -2.578  -0.687  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.152  -1.829  -0.577  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.135  -0.799   0.577  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.549  -0.206   0.910  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.463  -1.334   1.456  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.289   0.433  -0.274  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.409   0.850   2.019  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.224   0.955   2.937  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.287   1.849   1.898  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.953   1.159   1.660  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.938   0.229   0.418  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.022   1.101  -0.859  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.473   1.097   1.980  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.413   2.132   1.653  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.030   0.339   3.195  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.255   1.256   4.270  0.00  0.00           O+0
HETATM   24  H   UNK     0       5.025   0.630  -0.277  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.886  -0.579  -1.086  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.051  -1.473   0.125  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.813  -1.056   1.800  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.885   0.745  -0.515  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.617   1.000   1.194  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.575  -1.232   1.292  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.962  -0.956  -2.008  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.004  -2.379  -2.656  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.866  -3.254  -1.550  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.678  -3.212   0.197  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.935  -2.577  -0.421  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.378  -1.339  -1.530  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.872  -1.380   1.477  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.001  -1.840   2.312  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.689  -2.087   0.695  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.427  -0.940   1.800  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.302   0.733   0.022  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.811   1.342  -0.639  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.393  -0.262  -1.113  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.230   2.417   2.834  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.533   2.562   1.107  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.694   0.574   2.552  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.196   1.945   1.566  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.125   1.720  -0.970  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.117   0.506  -1.772  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.856   1.801  -0.843  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.553   1.619   2.266  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.063   2.570   0.858  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.992  -0.129   2.962  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.339  -0.433   3.546  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.737   2.002   3.859  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    3   20    1                                                  
CONECT    3    4    2   26   27                                             
CONECT    4    5    3   28   29                                             
CONECT    5    4   18    6   30                                             
CONECT    6    8    5    7                                                  
CONECT    7    6   31   32                                                  
CONECT    8    9    6   33   34                                             
CONECT    9   10    8   35   36                                             
CONECT   10   11    9   18   37                                             
CONECT   11   12   13   14   10                                             
CONECT   12   11   38   39   40                                             
CONECT   13   11   41   42   43                                             
CONECT   14   16   15   11                                                  
CONECT   15   14                                                            
CONECT   16   14   17   44   45                                             
CONECT   17   16   18   46   47                                             
CONECT   18   19   17    5   10                                             
CONECT   19   18   48   49   50                                             
CONECT   20    2   22   21   51                                             
CONECT   21   20   52                                                       
CONECT   22   20   23   53   54                                             
CONECT   23   22   55                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

RDKit          3D

55 56  0  0  0  0  0  0  0  0999 V2000
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    3.2285    0.1970    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5491   -0.2057    0.9102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4632   -1.3343    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    0.4328   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090    0.8495    2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4725    1.0967    1.9798 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4126    2.1318    1.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    0.3389    3.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    1.2561    4.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249    0.6296   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -0.5789   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -1.4732    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -1.0563    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    0.7454   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    1.0002    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -1.2318    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -0.9563   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -2.3794   -2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -3.2542   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779   -3.2121    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -2.5774   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -1.3392   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -1.3803    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -1.8402    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -2.0868    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274   -0.9400    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018    0.7332    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    1.3418   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925   -0.2617   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300    2.4174    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    2.5621    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    0.5735    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    1.9454    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    1.7204   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.5064   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    1.8008   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.6185    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633    2.5703    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -0.1293    2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -0.4329    3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    2.0017    3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  1
 16 14  1  0
 11 13  1  0
 16 17  1  0
 14 15  2  0
 14 11  1  0
 18 19  1  6
 11 10  1  0
  5  4  1  0
 18 17  1  0
  4  3  1  0
 18  5  1  0
  3  2  1  0
 10  9  1  0
  2 20  1  0
  9  8  1  0
  2  1  2  3
  8  6  1  0
 20 22  1  0
  6  5  1  0
 22 23  1  0
 18 10  1  0
 10 37  1  1
  6  7  2  3
 20 21  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
  9 35  1  0
  9 36  1  0
  8 33  1  0
  8 34  1  0
  5 30  1  1
  7 31  1  0
  7 32  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
  4 28  1  0
  4 29  1  0
  3 26  1  0
  3 27  1  0
 20 51  1  1
  1 24  1  0
  1 25  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 21 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₃

Average Mass

320.4730 Da

Monoisotopic Mass

320.23514 Da

IUPAC Name

(4aS,5R,8aS)-5-[(4S)-4,5-dihydroxy-3-methylidenepentyl]-1,1,4a-trimethyl-6-methylidene-decahydronaphthalen-2-one

Traditional Name

(4aS,5R,8aS)-5-[(4S)-4,5-dihydroxy-3-methylidenepentyl]-1,1,4a-trimethyl-6-methylidene-hexahydronaphthalen-2-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O3/c1-13-7-9-17-19(3,4)18(23)10-11-20(17,5)15(13)8-6-14(2)16(22)12-21/h15-17,21-22H,1-2,6-12H2,3-5H3/t15-,16-,17-,20+/m1/s1

InChI Key

YWMLRNLAYOGYAY-VIPLHTEESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Mallotus japonicus	JEOL database	Li, D. -Z., et al, J. Nat. Prod. 76, 1580 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.51	ALOGPS
logP	3.48	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-3	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	5	ChemAxon
Refractivity	93.04 m³·mol⁻¹	ChemAxon
Polarizability	37.47 Å³	ChemAxon
Number of Rings	2	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

Not Available

References

General References

Li, D. -Z., et al. (2013). Li, D. -Z., et al, J. Nat. Prod. 76, 1580 (2013). J. Nat. Prod..

Showing NP-Card for mallonicusin E (NP0043610)

MOL for NP0043610 (mallonicusin E)

3D MOL for NP0043610 (mallonicusin E)

3D SDF for NP0043610 (mallonicusin E)

3D-SDF for NP0043610 (mallonicusin E)

PDB for NP0043610 (mallonicusin E)

3D PDB for NP0043610 (mallonicusin E)

SMILES for NP0043610 (mallonicusin E)

INCHI for NP0043610 (mallonicusin E)

Structure for NP0043610 (mallonicusin E)

3D Structure for NP0043610 (mallonicusin E)