NP-MRD: Showing NP-Card for erythrophloin D (NP0034103)

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Record Information

Version

2.0

Created at

2021-06-20 17:55:46 UTC

Updated at

2021-06-30 00:04:16 UTC

NP-MRD ID

NP0034103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erythrophloin D

Provided By

JEOL Database JEOL Logo

Description

erythrophloin D is found in Beilschmiedia erythrophloia. erythrophloin D was first documented in 2009 (Yang, P. -S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119553D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202119553D          

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   -0.5399   -0.7997   -5.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1576   -1.6227   -3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -2.0093   -3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0763    0.4365   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -0.7764   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759   -0.3781   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    1.6547   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    2.0690   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    0.9104    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8799   -1.7245    2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -3.1542    5.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -3.4506    6.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4358   -0.9845    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    0.0918    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    2.0408    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    1.9975    3.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.1456    5.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 26  1  0  0  0  0
 24 11  1  0  0  0  0
 12 11  1  0  0  0  0
 18 19  2  0  0  0  0
 26 60  1  1  0  0  0
 11 10  1  0  0  0  0
 18 20  1  0  0  0  0
 12 47  1  6  0  0  0
 16 15  2  0  0  0  0
 24 58  1  6  0  0  0
 16 17  1  0  0  0  0
 25 59  1  1  0  0  0
 15 14  1  0  0  0  0
 14 50  1  6  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  1  0  0  0
 26 25  1  0  0  0  0
 10  9  1  0  0  0  0
 25 24  1  0  0  0  0
  9  8  1  0  0  0  0
 24 23  1  0  0  0  0
  8  7  1  0  0  0  0
 23 22  2  0  0  0  0
  7  6  1  0  0  0  0
 14 26  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 14 13  1  0  0  0  0
  3  4  1  0  0  0  0
 21 17  1  0  0  0  0
 25 12  1  0  0  0  0
  3  2  2  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 20 54  1  0  0  0  0
 16 52  1  0  0  0  0
 15 51  1  0  0  0  0
 17 53  1  6  0  0  0
 23 57  1  0  0  0  0
 22 56  1  0  0  0  0
 13 48  1  0  0  0  0
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 11 46  1  6  0  0  0
 10 44  1  0  0  0  0
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  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  5 34  1  0  0  0  0
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  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  3 31  1  0  0  0  0
  2 30  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])C([H])=C([H])[C@]2([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H])[C@@]4([H])C([H])=C([H])[C@]1([H])[C@]2([H])[C@@]34[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-17-18-13-14-19-20(24(25)26)12-11-16-15-21(17)23(18)22(16)19/h2-3,11-14,16-23H,4-10,15H2,1H3,(H,25,26)/b3-2+/t16-,17-,18-,19+,20-,21+,22-,23-/m1/s1

> <INCHI_KEY>
KFLDXHQJVVNZHY-LFQNCCQCSA-N

> <FORMULA>
C24H34O2

> <MOLECULAR_WEIGHT>
354.534

> <EXACT_MASS>
354.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.763562530916445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,6R,7R,10S,11S,12S)-2-[(8E)-dec-8-en-1-yl]tetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,8-diene-7-carboxylic acid

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
5.868034149666666

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.489978924002505

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
109.63929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,6R,7R,10S,11S,12S)-2-[(8E)-dec-8-en-1-yl]tetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,8-diene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
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    1.6907    0.4520    1.5092 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8730    0.1686    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0780   -0.5177    4.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4678   -3.4506    6.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890   -2.2878    4.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8516    1.9975    3.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.1456    5.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 26  1  0
 24 11  1  0
 12 11  1  0
 18 19  2  0
 26 60  1  1
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 18 20  1  0
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 16 15  2  0
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 25 59  1  1
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 26 25  1  0
 10  9  1  0
 25 24  1  0
  9  8  1  0
 24 23  1  0
  8  7  1  0
 23 22  2  0
  7  6  1  0
 14 26  1  0
  6  5  1  0
  5  4  1  0
 14 13  1  0
  3  4  1  0
 21 17  1  0
 25 12  1  0
  3  2  2  0
 13 12  1  0
  2  1  1  0
 20 54  1  0
 16 52  1  0
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 17 53  1  6
 23 57  1  0
 22 56  1  0
 13 48  1  0
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 11 46  1  6
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 10 45  1  0
  9 42  1  0
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  7 38  1  0
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  6 36  1  0
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  3 31  1  0
  2 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  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      -0.102  -2.545  -9.690  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.527  -2.641  -8.338  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.125  -2.406  -7.189  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.507  -2.509  -5.830  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.493  -1.160  -5.108  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.124  -1.267  -3.719  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.110   0.081  -2.995  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.741  -0.027  -1.605  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.719   1.322  -0.882  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.434   1.296   0.472  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.691   0.452   1.509  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.271   0.568   2.958  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.591  -0.738   3.713  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.209  -1.343   3.921  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.968  -2.455   4.880  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.271  -2.617   5.379  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.443  -1.683   5.064  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.089  -1.260   6.380  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.573  -1.191   7.483  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.388  -0.920   6.225  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.098  -0.386   4.253  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.524  -0.436   2.792  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.873   0.169   1.781  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.332   1.017   2.020  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.879   1.012   3.458  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.401  -0.112   4.365  0.00  0.00           C+0
HETATM   27  H   UNK     0       0.423  -1.798 -10.293  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.157  -2.261  -9.636  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.034  -3.510 -10.202  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.579  -2.919  -8.317  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.178  -2.132  -7.214  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.539  -2.874  -5.909  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.049  -3.250  -5.244  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.540  -0.800  -5.014  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.038  -0.416  -5.702  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.158  -1.623  -3.812  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.579  -2.009  -3.124  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.655   0.823  -3.591  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.076   0.437  -2.902  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.194  -0.776  -1.023  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.776  -0.378  -1.699  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.682   1.655  -0.756  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.216   2.069  -1.513  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.453   0.910   0.344  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.530   2.328   0.833  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.640  -0.592   1.175  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.055   1.326   3.071  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.078  -0.518   4.671  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.251  -1.391   3.133  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.880  -1.724   2.945  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.765  -3.154   5.112  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.468  -3.451   6.050  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.189  -2.288   4.532  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.672  -0.667   7.129  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.641   0.470   4.680  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.436  -0.985   2.563  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.243   0.092   0.762  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.139   2.041   1.672  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.852   1.998   3.938  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.650   0.146   5.405  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1   30                                                  
CONECT    3    4    2   31                                                  
CONECT    4    5    3   32   33                                             
CONECT    5    6    4   34   35                                             
CONECT    6    7    5   36   37                                             
CONECT    7    8    6   38   39                                             
CONECT    8    9    7   40   41                                             
CONECT    9   10    8   42   43                                             
CONECT   10   11    9   44   45                                             
CONECT   11   24   12   10   46                                             
CONECT   12   11   47   25   13                                             
CONECT   13   14   12   48   49                                             
CONECT   14   15   50   26   13                                             
CONECT   15   16   14   51                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   18   21   53                                             
CONECT   18   19   20   17                                                  
CONECT   19   18                                                            
CONECT   20   18   54                                                       
CONECT   21   26   22   55   17                                             
CONECT   22   21   23   56                                                  
CONECT   23   24   22   57                                                  
CONECT   24   11   58   25   23                                             
CONECT   25   59   26   24   12                                             
CONECT   26   21   60   25   14                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

RDKit          3D

60 63  0  0  0  0  0  0  0  0999 V2000
   -0.1018   -2.5452   -9.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -2.6411   -8.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -2.4061   -7.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -2.5086   -5.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -1.1597   -5.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -1.2669   -3.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    0.0807   -2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -0.0270   -1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    1.3220   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.2961    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.4520    1.5092 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2712    0.5684    2.9581 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5913   -0.7376    3.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.3425    3.9206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9682   -2.4546    4.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706   -2.6166    5.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.6826    5.0639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0890   -1.2596    6.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -1.1907    7.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -0.9196    6.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -0.3856    4.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5242   -0.4355    2.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    0.1686    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    1.0169    2.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8785    1.0123    3.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4009   -0.1123    4.3646 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4230   -1.7976  -10.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -2.2609   -9.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -3.5099  -10.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -2.9192   -8.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -2.1322   -7.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386   -2.8738   -5.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -3.2502   -5.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399   -0.7997   -5.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -0.4157   -5.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -1.6227   -3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -2.0093   -3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    0.8229   -3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    0.4365   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -0.7764   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759   -0.3781   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    1.6547   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    2.0690   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    0.9104    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    2.3277    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -0.5923    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    1.3259    3.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -0.5177    4.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506   -1.3906    3.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -1.7245    2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -3.1542    5.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -3.4506    6.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890   -2.2878    4.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   -0.6669    7.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    0.4696    4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -0.9845    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    0.0918    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    2.0408    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    1.9975    3.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.1456    5.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 26  1  0
 24 11  1  0
 12 11  1  0
 18 19  2  0
 26 60  1  1
 11 10  1  0
 18 20  1  0
 12 47  1  6
 16 15  2  0
 24 58  1  6
 16 17  1  0
 25 59  1  1
 15 14  1  0
 14 50  1  6
 17 18  1  0
 21 22  1  0
 21 55  1  1
 26 25  1  0
 10  9  1  0
 25 24  1  0
  9  8  1  0
 24 23  1  0
  8  7  1  0
 23 22  2  0
  7  6  1  0
 14 26  1  0
  6  5  1  0
  5  4  1  0
 14 13  1  0
  3  4  1  0
 21 17  1  0
 25 12  1  0
  3  2  2  0
 13 12  1  0
  2  1  1  0
 20 54  1  0
 16 52  1  0
 15 51  1  0
 17 53  1  6
 23 57  1  0
 22 56  1  0
 13 48  1  0
 13 49  1  0
 11 46  1  6
 10 44  1  0
 10 45  1  0
  9 42  1  0
  9 43  1  0
  8 40  1  0
  8 41  1  0
  7 38  1  0
  7 39  1  0
  6 36  1  0
  6 37  1  0
  5 34  1  0
  5 35  1  0
  4 32  1  0
  4 33  1  0
  3 31  1  0
  2 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₂

Average Mass

354.5340 Da

Monoisotopic Mass

354.25588 Da

IUPAC Name

(1S,2S,3R,6R,7R,10S,11S,12S)-2-[(8E)-dec-8-en-1-yl]tetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,8-diene-7-carboxylic acid

Traditional Name

(1S,2S,3R,6R,7R,10S,11S,12S)-2-[(8E)-dec-8-en-1-yl]tetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,8-diene-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1([H])C([H])=C([H])[C@]2([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H])[C@@]4([H])C([H])=C([H])[C@]1([H])[C@]2([H])[C@@]34[H]

InChI Identifier

InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-17-18-13-14-19-20(24(25)26)12-11-16-15-21(17)23(18)22(16)19/h2-3,11-14,16-23H,4-10,15H2,1H3,(H,25,26)/b3-2+/t16-,17-,18-,19+,20-,21+,22-,23-/m1/s1

InChI Key

KFLDXHQJVVNZHY-LFQNCCQCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Beilschmiedia erythrophloia	JEOL database	Yang, P. -S., et al, J. Nat. Prod. 72, 53 (2009)

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	4.92	ALOGPS
logP	5.87	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109.64 m³·mol⁻¹	ChemAxon
Polarizability	43.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Yang, P. -S., et al. (2009). Yang, P. -S., et al, J. Nat. Prod. 72, 53 (2009). J. Nat. Prod..

Showing NP-Card for erythrophloin D (NP0034103)

MOL for NP0034103 (erythrophloin D)

3D MOL for NP0034103 (erythrophloin D)

3D SDF for NP0034103 (erythrophloin D)

3D-SDF for NP0034103 (erythrophloin D)

PDB for NP0034103 (erythrophloin D)

3D PDB for NP0034103 (erythrophloin D)

SMILES for NP0034103 (erythrophloin D)

INCHI for NP0034103 (erythrophloin D)

Structure for NP0034103 (erythrophloin D)

3D Structure for NP0034103 (erythrophloin D)