NP-MRD: Showing NP-Card for 1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+ (NP0035750)

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Record Information

Version

2.0

Created at

2021-06-20 19:06:31 UTC

Updated at

2021-06-30 00:06:56 UTC

NP-MRD ID

NP0035750

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+

Provided By

JEOL Database JEOL Logo

Description

CHEBI:70089 Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+ is found in Piper boehmeriaefolium. 1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+ was first documented in 2011 (Tang, G. -H., et al.). Based on a literature review very few articles have been published on CHEBI:70089.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121063D          

 53 55  0  0  0  0            999 V2000
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  Mrv1652306202121063D          

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   -2.1133    1.0911   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.6277   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -1.7449   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.4181    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    0.5117    1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -1.5516    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -0.7692    2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.4974    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822   -0.1304    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    2.1041    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    1.6287    2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 14 13  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4  3  2  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 17  2  0  0  0  0
 16 17  1  0  0  0  0
 10  9  1  0  0  0  0
 15 14  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
  5  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 16 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 15 42  1  0  0  0  0
 14 41  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  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
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  6 30  1  0  0  0  0
  5 29  1  0  0  0  0
  4 28  1  0  0  0  0
  3 27  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035750

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H])=C(\[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2/b6-4+,11-7+,12-8+

> <INCHI_KEY>
NYSPLUVUHIKYHV-AWHUYLLYSA-N

> <FORMULA>
C22H27NO3

> <MOLECULAR_WEIGHT>
353.462

> <EXACT_MASS>
353.199093733

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.061047466115625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)undeca-2,4,10-trien-1-one

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
4.638232718666668

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23396422896276114

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
107.02459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)undeca-2,4,10-trien-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.9598    3.9961    1.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    3.0299    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    3.2121    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    4.4359    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    4.6580    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    5.8697    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    6.1909    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    5.0134    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    4.3237    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463    2.9697    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    1.9346    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    1.0748    1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    0.0745    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -1.0528    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -2.0199    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -1.8324    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -0.7378   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    0.2320   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -0.7296   -1.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053   -1.9656   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -2.6511   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    1.7324    1.5070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    0.5013    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -0.6036    1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545   -0.0206    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    1.4501    1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.3447    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    5.3021    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    3.7767    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    6.7384    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    6.7752   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    6.8547    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010    4.3076   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433    5.3920   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128    4.9850    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    4.1859    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371    3.0760    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5013    2.6261    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914    1.9181   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    1.1058    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428   -1.1856    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -2.8851    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    1.0911   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.6277   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -1.7449   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.4181    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    0.5117    1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -1.5516    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -0.7692    2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.4974    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822   -0.1304    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    2.1041    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    1.6287    2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 14 13  2  0
  7  6  1  0
  6  5  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  4  3  2  0
  1  2  2  0
  2  3  1  0
 21 16  1  0
  2 22  1  0
 22 23  1  0
 18 17  2  0
 16 17  1  0
 10  9  1  0
 15 14  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
  5  4  1  0
  9  8  1  0
 10 11  1  0
 16 15  2  0
 11 12  2  0
 12 13  1  0
 15 42  1  0
 14 41  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 10 37  1  0
 10 38  1  0
  9 35  1  0
  9 36  1  0
  8 33  1  0
  8 34  1  0
  7 31  1  0
  7 32  1  0
  6 30  1  0
  5 29  1  0
  4 28  1  0
  3 27  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 11 39  1  0
 12 40  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  O   UNK     0       2.960   3.996   1.666  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.236   3.030   1.437  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.808   3.212   1.061  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.258   4.436   1.059  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.127   4.658   0.707  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.705   5.870   0.710  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.142   6.191   0.375  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.111   5.013   0.197  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.452   4.324   1.525  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.146   2.970   1.350  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.235   1.935   0.747  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.509   1.075   1.479  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.574   0.075   0.938  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.263  -1.053   1.734  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.348  -2.020   1.302  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.753  -1.832   0.076  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.038  -0.738  -0.703  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.934   0.232  -0.301  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.329  -0.730  -1.864  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.405  -1.966  -1.744  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.170  -2.651  -0.496  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.688   1.732   1.507  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.936   0.501   1.308  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.879  -0.604   1.763  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.255  -0.021   1.469  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.079   1.450   1.816  0.00  0.00           C+0
HETATM   27  H   UNK     0       0.228   2.345   0.782  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.856   5.302   1.337  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.703   3.777   0.438  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.102   6.738   0.975  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.135   6.775  -0.554  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.533   6.855   1.156  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.701   4.308  -0.534  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.043   5.392  -0.241  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.113   4.985   2.100  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.554   4.186   2.138  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.037   3.076   0.720  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.501   2.626   2.329  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.191   1.918  -0.340  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.588   1.106   2.565  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.743  -1.186   2.703  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.115  -2.885   1.913  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.113   1.091  -0.938  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.119  -2.628  -2.569  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.476  -1.745  -1.823  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.711   0.418   0.240  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.004   0.512   1.879  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.695  -1.552   1.250  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.770  -0.769   2.842  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.054  -0.497   2.042  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.482  -0.130   0.402  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.751   2.104   1.253  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.227   1.629   2.887  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    4    2   27                                                  
CONECT    4    3    5   28                                                  
CONECT    5    6    4   29                                                  
CONECT    6    7    5   30                                                  
CONECT    7    8    6   31   32                                             
CONECT    8    7    9   33   34                                             
CONECT    9   10    8   35   36                                             
CONECT   10    9   11   37   38                                             
CONECT   11   10   12   39                                                  
CONECT   12   11   13   40                                                  
CONECT   13   14   18   12                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16   42                                                  
CONECT   16   21   17   15                                                  
CONECT   17   19   18   16                                                  
CONECT   18   13   17   43                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21   44   45                                             
CONECT   21   20   16                                                       
CONECT   22    2   23   26                                                  
CONECT   23   22   24   46   47                                             
CONECT   24   23   25   48   49                                             
CONECT   25   24   26   50   51                                             
CONECT   26   25   22   52   53                                             
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
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
    2.9598    3.9961    1.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    3.0299    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    3.2121    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    4.4359    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    4.6580    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    5.8697    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    6.1909    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    5.0134    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    4.3237    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463    2.9697    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    1.9346    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    1.0748    1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    0.0745    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -1.0528    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -2.0199    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -1.8324    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -0.7378   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    0.2320   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -0.7296   -1.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053   -1.9656   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -2.6511   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    1.7324    1.5070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    0.5013    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -0.6036    1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545   -0.0206    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    1.4501    1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.3447    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    5.3021    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    3.7767    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    6.7384    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    6.7752   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    6.8547    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010    4.3076   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433    5.3920   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128    4.9850    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    4.1859    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371    3.0760    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5013    2.6261    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914    1.9181   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    1.1058    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428   -1.1856    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -2.8851    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    1.0911   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.6277   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -1.7449   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.4181    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    0.5117    1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -1.5516    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -0.7692    2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.4974    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822   -0.1304    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    2.1041    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    1.6287    2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 14 13  2  0
  7  6  1  0
  6  5  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  4  3  2  0
  1  2  2  0
  2  3  1  0
 21 16  1  0
  2 22  1  0
 22 23  1  0
 18 17  2  0
 16 17  1  0
 10  9  1  0
 15 14  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
  5  4  1  0
  9  8  1  0
 10 11  1  0
 16 15  2  0
 11 12  2  0
 12 13  1  0
 15 42  1  0
 14 41  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 10 37  1  0
 10 38  1  0
  9 35  1  0
  9 36  1  0
  8 33  1  0
  8 34  1  0
  7 31  1  0
  7 32  1  0
  6 30  1  0
  5 29  1  0
  4 28  1  0
  3 27  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 11 39  1  0
 12 40  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇NO₃

Average Mass

353.4620 Da

Monoisotopic Mass

353.19909 Da

IUPAC Name

(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)undeca-2,4,10-trien-1-one

Traditional Name

(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)undeca-2,4,10-trien-1-one

CAS Registry Number

Not Available

SMILES

[H]\C(\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H])=C(\[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2/b6-4+,11-7+,12-8+

InChI Key

NYSPLUVUHIKYHV-AWHUYLLYSA-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 boehmeriifolium	JEOL database	Tang, G. -H., et al, J. Nat. Prod. 74, 45 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
N-acylpyrrolidine
Styrene
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzodioxoles (CHEBI:70089 )

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	5.43	ALOGPS
logP	4.64	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-0.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.02 m³·mol⁻¹	ChemAxon
Polarizability	40.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

26385327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50994145

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang, G. -H., et al. (2011). Tang, G. -H., et al, J. Nat. Prod. 74, 45 (2011). J. Nat. Prod..

Showing NP-Card for 1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+ (NP0035750)

MOL for NP0035750 (1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+)

3D MOL for NP0035750 (1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+)

3D SDF for NP0035750 (1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+)

3D-SDF for NP0035750 (1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+)

PDB for NP0035750 (1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+)

3D PDB for NP0035750 (1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+)

SMILES for NP0035750 (1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+)

INCHI for NP0035750 (1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+)

Structure for NP0035750 (1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+)

3D Structure for NP0035750 (1-[(2E,4E,9E)-10-(3,4-methylenedioxyphenyl)-2,4,9-undecatrienoyl]pyrrolid+)