NP-MRD: Showing NP-Card for piperodione (NP0043359)

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Record Information

Version

1.0

Created at

2021-06-21 00:47:20 UTC

Updated at

2021-06-30 00:18:59 UTC

NP-MRD ID

NP0043359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

piperodione

Provided By

JEOL Database JEOL Logo

Description

Piperodione belongs to the class of organic compounds known as butyrophenones. Butyrophenones are compounds containing 1-phenylbutan-1-one moiety. piperodione is found in Piper retrofractum. It was first documented in 2013 (Kubo, M., et al.). Based on a literature review very few articles have been published on Piperodione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102473D          

 42 44  0  0  0  0            999 V2000
   -1.1746    2.5120   -1.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    2.4881   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.4074   -1.0460 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3060    0.0888   -1.4247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4022   -0.5384   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -0.0775    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -1.7559   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -2.2716    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -3.4100    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -4.0074   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -3.5125   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -2.3918   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -4.2494   -2.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -5.2605   -2.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5424   -5.1148   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    3.6387    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    4.2607   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    3.8909    1.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    5.0300    2.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4064    4.6107    3.5401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7987    3.8594    4.1035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1732    2.6821    3.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3834    3.1287    1.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6010    1.2808   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    1.7495   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    0.2505   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.6112   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -1.7808    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -3.8079    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.0454   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -6.2450   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402   -5.2073   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    5.5059    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    5.7680    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    3.9617    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    5.4931    4.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    4.5435    4.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    3.4995    5.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    2.1992    3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    1.9353    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    3.7851    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    2.2522    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  8  2  0  0  0  0
  4  3  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2 16  1  0  0  0  0
 16 18  1  0  0  0  0
  7 12  2  0  0  0  0
  5  6  2  0  0  0  0
 11 13  1  0  0  0  0
  2  1  2  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 11  1  0  0  0  0
  7  5  1  0  0  0  0
 10 11  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 29  1  0  0  0  0
  8 28  1  0  0  0  0
 12 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.1746    2.5120   -1.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    2.4881   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.4074   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    0.0888   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -0.5384   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -0.0775    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -1.7559   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -2.2716    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -3.4100    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -4.0074   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -3.5125   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -2.3918   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -4.2494   -2.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -5.2605   -2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -5.1148   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    3.6387    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    4.2607   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    3.8909    1.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    5.0300    2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    4.6107    3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    3.8594    4.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    2.6821    3.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    3.1287    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    1.2808   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    1.7495   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    0.2505   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.6112   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -1.7808    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -3.8079    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.0454   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -6.2450   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402   -5.2073   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    5.5059    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    5.7680    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    3.9617    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    5.4931    4.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    4.5435    4.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    3.4995    5.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    2.1992    3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    1.9353    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    3.7851    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    2.2522    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  9  8  2  0
  4  3  1  0
 10  9  1  0
  3  2  1  0
  8  7  1  0
  2 16  1  0
 16 18  1  0
  7 12  2  0
  5  6  2  0
 11 13  1  0
  2  1  2  0
 13 14  1  0
 16 17  2  0
 18 19  1  0
 14 15  1  0
 15 10  1  0
 12 11  1  0
  7  5  1  0
 10 11  2  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  9 29  1  0
  8 28  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
  4 26  1  0
  4 27  1  0
  3 24  1  0
  3 25  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
M  END


  Mrv1652306212102473D          

 42 44  0  0  0  0            999 V2000
   -1.1746    2.5120   -1.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    2.4881   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.4074   -1.0460 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3060    0.0888   -1.4247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4022   -0.5384   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -0.0775    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -1.7559   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -2.2716    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -3.4100    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -4.0074   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -3.5125   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -2.3918   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -4.2494   -2.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -5.2605   -2.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5424   -5.1148   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    3.6387    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    4.2607   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    3.8909    1.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    5.0300    2.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4064    4.6107    3.5401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7987    3.8594    4.1035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1732    2.6821    3.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3834    3.1287    1.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6010    1.2808   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    1.7495   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    0.2505   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.6112   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -1.7808    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -3.8079    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.0454   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -6.2450   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402   -5.2073   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    5.5059    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    5.7680    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    3.9617    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    5.4931    4.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    4.5435    4.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    3.4995    5.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    2.1992    3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    1.9353    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    3.7851    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    2.2522    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  8  2  0  0  0  0
  4  3  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2 16  1  0  0  0  0
 16 18  1  0  0  0  0
  7 12  2  0  0  0  0
  5  6  2  0  0  0  0
 11 13  1  0  0  0  0
  2  1  2  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 11  1  0  0  0  0
  7  5  1  0  0  0  0
 10 11  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 29  1  0  0  0  0
  8 28  1  0  0  0  0
 12 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])C2=C1OC([H])([H])O2)C(=O)C([H])([H])C([H])([H])C(=O)C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO5/c19-13(12-4-7-15-16(10-12)23-11-22-15)5-6-14(20)17(21)18-8-2-1-3-9-18/h4,7,10H,1-3,5-6,8-9,11H2

> <INCHI_KEY>
CNJOJYZDMBPQTJ-UHFFFAOYSA-N

> <FORMULA>
C17H19NO5

> <MOLECULAR_WEIGHT>
317.341

> <EXACT_MASS>
317.126322716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.87488177476125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pentane-1,2,5-trione

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.7589848663333334

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.379042532587626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6038184524171304

> <JCHEM_POLAR_SURFACE_AREA>
72.91000000000001

> <JCHEM_REFRACTIVITY>
82.22460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pentane-1,2,5-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.1746    2.5120   -1.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    2.4881   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.4074   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    0.0888   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -0.5384   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -0.0775    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -1.7559   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -2.2716    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -3.4100    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -4.0074   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -3.5125   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -2.3918   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -4.2494   -2.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -5.2605   -2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -5.1148   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    3.6387    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    4.2607   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    3.8909    1.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    5.0300    2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    4.6107    3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    3.8594    4.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    2.6821    3.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    3.1287    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    1.2808   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    1.7495   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    0.2505   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.6112   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -1.7808    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -3.8079    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.0454   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -6.2450   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402   -5.2073   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    5.5059    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    5.7680    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    3.9617    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    5.4931    4.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    4.5435    4.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    3.4995    5.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    2.1992    3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    1.9353    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    3.7851    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    2.2522    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  9  8  2  0
  4  3  1  0
 10  9  1  0
  3  2  1  0
  8  7  1  0
  2 16  1  0
 16 18  1  0
  7 12  2  0
  5  6  2  0
 11 13  1  0
  2  1  2  0
 13 14  1  0
 16 17  2  0
 18 19  1  0
 14 15  1  0
 15 10  1  0
 12 11  1  0
  7  5  1  0
 10 11  2  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  9 29  1  0
  8 28  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
  4 26  1  0
  4 27  1  0
  3 24  1  0
  3 25  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  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  O   UNK     0      -1.175   2.512  -1.266  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.048   2.488  -0.784  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.975   1.407  -1.046  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.306   0.089  -1.425  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.402  -0.538  -0.235  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.292  -0.078   0.901  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.241  -1.756  -0.453  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.967  -2.272   0.646  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.769  -3.410   0.510  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.822  -4.007  -0.729  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.117  -3.513  -1.800  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.317  -2.392  -1.700  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.304  -4.249  -2.928  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.215  -5.261  -2.446  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.542  -5.115  -1.048  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.440   3.639   0.084  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.417   4.261  -0.321  0.00  0.00           O+0
HETATM   18  N   UNK     0      -0.232   3.891   1.275  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.167   5.030   2.092  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.406   4.611   3.540  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.799   3.859   4.104  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.173   2.682   3.205  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.383   3.129   1.760  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.601   1.281  -0.156  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.613   1.750  -1.868  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.414   0.251  -2.234  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.077  -0.611  -1.765  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.908  -1.781   1.617  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.329  -3.808   1.349  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.780  -2.045  -2.574  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.758  -6.245  -2.598  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.140  -5.207  -3.031  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.068   5.506   1.692  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.642   5.768   2.039  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.290   3.962   3.590  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.617   5.493   4.154  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.652   4.543   4.186  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.574   3.499   5.114  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.082   2.199   3.581  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.370   1.935   3.240  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.259   3.785   1.687  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.582   2.252   1.142  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   16    1                                                  
CONECT    3    4    2   24   25                                             
CONECT    4    5    3   26   27                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    8   12    5                                                  
CONECT    8    9    7   28                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   15   11                                                  
CONECT   11   13   12   10                                                  
CONECT   12    7   11   30                                                  
CONECT   13   11   14                                                       
CONECT   14   13   15   31   32                                             
CONECT   15   14   10                                                       
CONECT   16    2   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20   33   34                                             
CONECT   20   19   21   35   36                                             
CONECT   21   20   22   37   38                                             
CONECT   22   21   23   39   40                                             
CONECT   23   18   22   41   42                                             
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   12                                                            
CONECT   31   14                                                            
CONECT   32   14                                                            
CONECT   33   19                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   23                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

RDKit          3D

42 44  0  0  0  0  0  0  0  0999 V2000
   -1.1746    2.5120   -1.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    2.4881   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.4074   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    0.0888   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -0.5384   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -0.0775    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -1.7559   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -2.2716    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -3.4100    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -4.0074   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -3.5125   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -2.3918   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -4.2494   -2.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -5.2605   -2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -5.1148   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    3.6387    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    4.2607   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    3.8909    1.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    5.0300    2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    4.6107    3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    3.8594    4.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    2.6821    3.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    3.1287    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    1.2808   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    1.7495   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    0.2505   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.6112   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -1.7808    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -3.8079    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.0454   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -6.2450   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402   -5.2073   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    5.5059    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    5.7680    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    3.9617    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    5.4931    4.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    4.5435    4.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    3.4995    5.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    2.1992    3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    1.9353    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    3.7851    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    2.2522    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  9  8  2  0
  4  3  1  0
 10  9  1  0
  3  2  1  0
  8  7  1  0
  2 16  1  0
 16 18  1  0
  7 12  2  0
  5  6  2  0
 11 13  1  0
  2  1  2  0
 13 14  1  0
 16 17  2  0
 18 19  1  0
 14 15  1  0
 15 10  1  0
 12 11  1  0
  7  5  1  0
 10 11  2  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  9 29  1  0
  8 28  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
  4 26  1  0
  4 27  1  0
  3 24  1  0
  3 25  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₇H₁₉NO₅

Average Mass

317.3410 Da

Monoisotopic Mass

317.12632 Da

IUPAC Name

5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pentane-1,2,5-trione

Traditional Name

5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pentane-1,2,5-trione

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])C2=C1OC([H])([H])O2)C(=O)C([H])([H])C([H])([H])C(=O)C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C17H19NO5/c19-13(12-4-7-15-16(10-12)23-11-22-15)5-6-14(20)17(21)18-8-2-1-3-9-18/h4,7,10H,1-3,5-6,8-9,11H2

InChI Key

CNJOJYZDMBPQTJ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Piper retrofractum	JEOL database	Kubo, M., et al, J. Nat. Prod. 76, 769 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butyrophenones. Butyrophenones are compounds containing 1-phenylbutan-1-one moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Butyrophenones

Direct Parent

Butyrophenones

Alternative Parents

Substituents

Butyrophenone
Benzodioxole
N-acyl-piperidine
Aryl ketone
Aryl alkyl ketone
Piperidine
Tertiary carboxylic acid amide
Carboxamide group
Ketone
Oxacycle
Carboxylic acid derivative
Acetal
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Aldehyde
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.62	ALOGPS
logP	1.76	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	82.22 m³·mol⁻¹	ChemAxon
Polarizability	32.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

29355676

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665599

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kubo, M., et al. (2013). Kubo, M., et al, J. Nat. Prod. 76, 769 (2013). J. Nat. Prod..

Showing NP-Card for piperodione (NP0043359)

MOL for NP0043359 (piperodione)

3D MOL for NP0043359 (piperodione)

3D SDF for NP0043359 (piperodione)

3D-SDF for NP0043359 (piperodione)

PDB for NP0043359 (piperodione)

3D PDB for NP0043359 (piperodione)

SMILES for NP0043359 (piperodione)

INCHI for NP0043359 (piperodione)

Structure for NP0043359 (piperodione)

3D Structure for NP0043359 (piperodione)