NP-MRD: Showing NP-Card for hoffmannseggiamide B (NP0033439)

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Record Information

Version

2.0

Created at

2021-06-19 23:59:01 UTC

Updated at

2021-06-30 00:03:13 UTC

NP-MRD ID

NP0033439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hoffmannseggiamide B

Provided By

JEOL Database JEOL Logo

Description

hoffmannseggiamide B is found in Piper hoffmanseggianum. hoffmannseggiamide B was first documented in 2007 (Marques, J. V., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101593D          

 45 46  0  0  0  0            999 V2000
    0.6619   -0.6013    2.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -1.5422    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.7519    1.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.8492    0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -1.5468   -0.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4095   -2.4134    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113   -0.4308   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -2.4062   -1.1800 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9355   -1.6891   -1.9806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -1.0989   -3.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.1614   -3.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -0.4069   -3.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    0.5299   -3.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4335    1.9652   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    2.5406   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    2.9378    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    3.4911    1.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    3.6450    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    3.2780    1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    2.7313    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    3.5156    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    4.0834    3.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2339    4.1592    3.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0407    5.0943    4.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 21  2  0  0  0  0
 21 20  1  0  0  0  0
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  6 28  1  0  0  0  0
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  6 30  1  0  0  0  0
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  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
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    1.5526   -1.5422    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.7519    1.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.8492    0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -1.5468   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -2.4134    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113   -0.4308   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -2.4062   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -1.6891   -1.9806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -1.0989   -3.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.1614   -3.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -0.4069   -3.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    0.5299   -3.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8515   -3.2547    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8911    0.1440    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -3.2764   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -2.7915   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101593D          

 45 46  0  0  0  0            999 V2000
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    1.5526   -1.5422    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.7519    1.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.8492    0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4095   -2.4134    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0407    5.0943    4.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 21  2  0  0  0  0
 21 20  1  0  0  0  0
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  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H])C([H])([H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO5/c1-13(20)24-18(2,3)11-19-17(21)7-5-4-6-14-8-9-15-16(10-14)23-12-22-15/h4-10H,11-12H2,1-3H3,(H,19,21)/b6-4+,7-5-

> <INCHI_KEY>
QGDBWUXDIODTEX-GUBXDBFYSA-N

> <FORMULA>
C18H21NO5

> <MOLECULAR_WEIGHT>
331.368

> <EXACT_MASS>
331.14197278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.414276440731896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2Z,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienamido]-2-methylpropan-2-yl acetate

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.1514439443333337

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.154409801162792

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17721333237653047

> <JCHEM_POLAR_SURFACE_AREA>
73.86

> <JCHEM_REFRACTIVITY>
90.36510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2Z,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienamido]-2-methylpropan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.6619   -0.6013    2.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -1.5422    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.7519    1.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.8492    0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -1.5468   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -2.4134    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113   -0.4308   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -2.4062   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -1.6891   -1.9806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -1.0989   -3.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.1614   -3.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -0.4069   -3.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    0.5299   -3.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    1.0923   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    1.9652   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    2.5406   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    2.9378    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    3.4911    1.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    3.6450    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    3.2780    1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    2.7313    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    3.5156    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    4.0834    3.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    4.1592    3.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.1884    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -0.1723    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -1.1491    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -1.8295    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662   -2.8252    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -3.2547    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -0.8318   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    0.2911   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    0.1440    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -3.2764   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -2.7915   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -1.6404   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -0.6842   -4.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    0.9440   -3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.7933   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    2.2692   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    2.8252   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    3.7936    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    2.4510    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    5.0943    4.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    3.4684    4.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 16 21  2  0
 21 20  1  0
 20 22  1  0
 22 23  1  0
 13 12  2  0
 11 10  2  0
 10 12  1  0
 23 24  1  0
 10  9  1  0
 24 19  1  0
  9  8  1  0
 16 17  1  0
  8  5  1  0
 19 20  2  0
  5  6  1  0
 19 18  1  0
  5  7  1  0
 18 17  2  0
  5  4  1  0
  4  2  1  0
 16 15  1  0
  2  1  1  0
 13 14  1  0
  2  3  2  0
 18 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 17 41  1  0
 14 39  1  0
 15 40  1  0
 13 38  1  0
 12 37  1  0
  9 36  1  0
  8 34  1  0
  8 35  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  1 25  1  0
  1 26  1  0
  1 27  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       0.662  -0.601   2.145  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.553  -1.542   1.392  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.386  -2.752   1.352  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.523  -0.849   0.745  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.531  -1.547  -0.045  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.410  -2.413   0.870  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.411  -0.431  -0.630  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.914  -2.406  -1.180  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.936  -1.689  -1.981  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.246  -1.099  -3.176  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.335  -1.161  -3.728  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.109  -0.407  -3.825  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.322   0.530  -3.272  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.448   1.092  -1.944  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.434   1.965  -1.433  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.312   2.541  -0.085  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.935   2.938   0.449  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.030   3.491   1.730  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.134   3.645   2.448  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.354   3.278   1.933  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.478   2.731   0.672  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.376   3.516   2.798  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.659   4.083   3.915  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.234   4.159   3.703  0.00  0.00           O+0
HETATM   25  H   UNK     0       1.255   0.188   2.614  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.075  -0.172   1.463  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.148  -1.149   2.939  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.783  -1.829   1.719  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.266  -2.825   0.326  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.852  -3.255   1.293  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.195  -0.832  -1.282  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.817   0.291  -1.200  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.891   0.144   0.171  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.387  -3.276  -0.778  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.706  -2.792  -1.833  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.985  -1.640  -1.637  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.973  -0.684  -4.866  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.470   0.944  -3.895  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.310   0.793  -1.353  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.311   2.269  -2.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.846   2.825  -0.137  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.986   3.794   2.143  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.456   2.451   0.295  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.041   5.094   4.099  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.849   3.468   4.802  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    8    6    7    4                                             
CONECT    6    5   28   29   30                                             
CONECT    7    5   31   32   33                                             
CONECT    8    9    5   34   35                                             
CONECT    9   10    8   36                                                  
CONECT   10   11   12    9                                                  
CONECT   11   10                                                            
CONECT   12   13   10   37                                                  
CONECT   13   12   14   38                                                  
CONECT   14   15   13   39                                                  
CONECT   15   14   16   40                                                  
CONECT   16   21   17   15                                                  
CONECT   17   16   18   41                                                  
CONECT   18   19   17   42                                                  
CONECT   19   24   20   18                                                  
CONECT   20   21   22   19                                                  
CONECT   21   16   20   43                                                  
CONECT   22   20   23                                                       
CONECT   23   22   24   44   45                                             
CONECT   24   23   19                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   21                                                            
CONECT   44   23                                                            
CONECT   45   23                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

RDKit          3D

45 46  0  0  0  0  0  0  0  0999 V2000
    0.6619   -0.6013    2.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -1.5422    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.7519    1.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.8492    0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -1.5468   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -2.4134    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113   -0.4308   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -2.4062   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -1.6891   -1.9806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -1.0989   -3.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.1614   -3.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -0.4069   -3.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    0.5299   -3.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    1.0923   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    1.9652   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    2.5406   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    2.9378    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    3.4911    1.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    3.6450    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    3.2780    1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    2.7313    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    3.5156    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    4.0834    3.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    4.1592    3.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.1884    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -0.1723    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -1.1491    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -1.8295    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662   -2.8252    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -3.2547    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -0.8318   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    0.2911   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    0.1440    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -3.2764   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -2.7915   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -1.6404   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -0.6842   -4.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    0.9440   -3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.7933   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    2.2692   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    2.8252   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    3.7936    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    2.4510    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    5.0943    4.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    3.4684    4.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 16 21  2  0
 21 20  1  0
 20 22  1  0
 22 23  1  0
 13 12  2  0
 11 10  2  0
 10 12  1  0
 23 24  1  0
 10  9  1  0
 24 19  1  0
  9  8  1  0
 16 17  1  0
  8  5  1  0
 19 20  2  0
  5  6  1  0
 19 18  1  0
  5  7  1  0
 18 17  2  0
  5  4  1  0
  4  2  1  0
 16 15  1  0
  2  1  1  0
 13 14  1  0
  2  3  2  0
 18 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 17 41  1  0
 14 39  1  0
 15 40  1  0
 13 38  1  0
 12 37  1  0
  9 36  1  0
  8 34  1  0
  8 35  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₂₁NO₅

Average Mass

331.3680 Da

Monoisotopic Mass

331.14197 Da

IUPAC Name

1-[(2Z,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienamido]-2-methylpropan-2-yl acetate

Traditional Name

1-[(2Z,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienamido]-2-methylpropan-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H])C([H])([H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H21NO5/c1-13(20)24-18(2,3)11-19-17(21)7-5-4-6-14-8-9-15-16(10-14)23-12-22-15/h4-10H,11-12H2,1-3H3,(H,19,21)/b6-4+,7-5-

InChI Key

QGDBWUXDIODTEX-GUBXDBFYSA-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

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
Piper hoffmannseggianum	JEOL database	Marques, J. V., et al, J. Nat. Prod. 70, 2036 (2007)

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	2.88	ALOGPS
logP	2.15	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.15	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.86 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.37 m³·mol⁻¹	ChemAxon
Polarizability	34.41 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

Marques, J. V., et al. (2007). Marques, J. V., et al, J. Nat. Prod. 70, 2036 (2007). J. Nat. Prod..

Showing NP-Card for hoffmannseggiamide B (NP0033439)

MOL for NP0033439 (hoffmannseggiamide B)

3D MOL for NP0033439 (hoffmannseggiamide B)

3D SDF for NP0033439 (hoffmannseggiamide B)

3D-SDF for NP0033439 (hoffmannseggiamide B)

PDB for NP0033439 (hoffmannseggiamide B)

3D PDB for NP0033439 (hoffmannseggiamide B)

SMILES for NP0033439 (hoffmannseggiamide B)

INCHI for NP0033439 (hoffmannseggiamide B)

Structure for NP0033439 (hoffmannseggiamide B)

3D Structure for NP0033439 (hoffmannseggiamide B)