NP-MRD: Showing NP-Card for chabamide F (NP0038128)

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Record Information

Version

2.0

Created at

2021-06-20 20:54:05 UTC

Updated at

2021-06-30 00:10:44 UTC

NP-MRD ID

NP0038128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chabamide F

Provided By

JEOL Database JEOL Logo

Description

Chabamide F 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. chabamide F is found in piper chaba hunter and Piper chaba . chabamide F was first documented in 2009 (Rao, V. R. S., et al.). Based on a literature review very few articles have been published on Chabamide F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122543D          

 74 80  0  0  0  0            999 V2000
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   -0.8025    0.1732   -3.2014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5677   -1.2526   -2.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 12  7  1  0
 21 20  2  0
 20 19  1  0
 22 23  2  0
 34 35  1  0
 18 17  2  0
 35 31  1  0
  3  2  1  0
 28  3  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 28 58  1  1
 16 50  1  6
  6 44  1  6
  5 43  1  0
  4 42  1  0
  3 41  1  6
 17 51  1  0
  8 45  1  0
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 12 47  1  0
 18 52  1  0
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 38 69  1  0
 38 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 14 48  1  0
 14 49  1  0
 24 55  1  0
 21 54  1  0
 20 53  1  0
 26 56  1  0
 26 57  1  0
M  END


  Mrv1652306202122543D          

 74 80  0  0  0  0            999 V2000
    3.4853    0.9146   -2.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    2.0259   -2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    2.1736   -3.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0770    1.3777   -4.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.4833   -4.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    0.1732   -3.2014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5677   -1.2526   -2.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -1.7649   -2.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -3.0612   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -3.8257   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -3.3456   -1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -2.0738   -2.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -4.2531   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -5.3658   -1.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1853   -5.0976   -1.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    1.2851   -2.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4099    0.8908   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    1.5479   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    1.1742    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.1763    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103   -0.5150    2.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078    0.5128    3.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    1.8293    2.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516    2.1928    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592    2.6852    3.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    1.7553    4.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0478    0.3739    4.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    1.7139   -1.8396 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7834    2.9068   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    3.9652   -1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    2.7759    0.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    3.8874    1.2104 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7294    3.4590    2.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5531    1.9478    2.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1729    1.5902    0.7919 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7330    3.1734   -2.8630 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543    3.1164   -2.5686 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5307    4.5528   -2.2403 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5822    5.3571   -3.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2934    4.5480   -3.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1981    3.2107   -3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    1.5467   -5.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.0644   -5.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    0.2107   -3.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -1.1560   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -3.4500   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948   -1.7228   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -6.2270   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -5.6195   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    2.1637   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    0.0415   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    2.4286   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.9750    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976   -1.5496    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    3.2402    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    1.9099    5.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2746    1.9651    5.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    0.8659   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.0030    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    4.8173    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    3.9386    3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    3.7011    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    1.4238    2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    1.6980    2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    0.7137    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    1.4164    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    2.7623   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    2.4246   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    4.7687   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    4.7635   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    5.3836   -4.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    6.3868   -2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806    4.8375   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    4.6445   -3.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 36  1  0  0  0  0
 16  6  1  0  0  0  0
  2  1  2  0  0  0  0
 36 37  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
 28 16  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 11 10  1  0  0  0  0
  6  7  1  0  0  0  0
 31 32  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  2  0  0  0  0
 10 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 11  1  0  0  0  0
 32 33  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
  8  9  1  0  0  0  0
 29 30  2  0  0  0  0
  9 10  2  0  0  0  0
 18 19  1  0  0  0  0
 33 34  1  0  0  0  0
 19 24  2  0  0  0  0
 24 23  1  0  0  0  0
 11 12  2  0  0  0  0
 22 21  1  0  0  0  0
 12  7  1  0  0  0  0
 21 20  2  0  0  0  0
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 22 23  2  0  0  0  0
 34 35  1  0  0  0  0
 18 17  2  0  0  0  0
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 28  3  1  0  0  0  0
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 16 50  1  6  0  0  0
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  3 41  1  6  0  0  0
 17 51  1  0  0  0  0
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 12 47  1  0  0  0  0
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 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
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 24 55  1  0  0  0  0
 21 54  1  0  0  0  0
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 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])[C@]1([H])[C@@]([H])(C([H])=C([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@@]1([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)24(30(25)32(36)34-15-3-4-16-34)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2/b8-5+/t23-,24+,25-,30-/m0/s1

> <INCHI_KEY>
DEWJJPMPIRTPPW-JZDZDGRVSA-N

> <FORMULA>
C32H34N2O6

> <MOLECULAR_WEIGHT>
542.632

> <EXACT_MASS>
542.241686823

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.58456646563367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2S,5R,6R)-5-(2H-1,3-benzodioxol-5-yl)-6-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carbonyl]pyrrolidine

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.541422075333334

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.26921585979399587

> <JCHEM_POLAR_SURFACE_AREA>
77.53999999999999

> <JCHEM_REFRACTIVITY>
150.65519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2S,5R,6R)-5-(2H-1,3-benzodioxol-5-yl)-6-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carbonyl]pyrrolidine

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
    3.4853    0.9146   -2.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    2.0259   -2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    2.1736   -3.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0770    1.3777   -4.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.4833   -4.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    0.1732   -3.2014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5677   -1.2526   -2.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -1.7649   -2.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -3.0612   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -3.8257   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -3.3456   -1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -2.0738   -2.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -4.2531   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -5.3658   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4078    0.5128    3.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5516    2.1928    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592    2.6852    3.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    1.7553    4.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478    0.3739    4.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    1.7139   -1.8396 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7834    2.9068   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    3.9652   -1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    2.7759    0.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    3.8874    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    3.4590    2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    1.9478    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.5902    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    3.1734   -2.8630 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543    3.1164   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307    4.5528   -2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    5.3571   -3.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    4.5480   -3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    3.2107   -3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    1.5467   -5.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.0644   -5.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    0.2107   -3.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9278   -3.4500   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948   -1.7228   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9914    0.0415   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    2.4286   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.9750    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976   -1.5496    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    3.2402    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    1.9099    5.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2746    1.9651    5.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    0.8659   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.0030    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    4.8173    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    3.9386    3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    3.7011    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    1.4238    2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    1.6980    2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    0.7137    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    1.4164    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    2.7623   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    2.4246   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    4.7687   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    4.7635   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    5.3836   -4.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    6.3868   -2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806    4.8375   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    4.6445   -3.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 36  1  0
 16  6  1  0
  2  1  2  0
 36 37  1  0
  6  5  1  0
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 28 16  1  0
 37 38  1  0
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 28  3  1  0
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 16 50  1  6
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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       3.485   0.915  -2.747  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.973   2.026  -2.911  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.458   2.174  -3.138  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.077   1.378  -4.364  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.078   0.483  -4.391  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.803   0.173  -3.201  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.568  -1.253  -2.699  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.734  -1.765  -2.473  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.930  -3.061  -1.984  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.185  -3.826  -1.727  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.454  -3.346  -1.942  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.679  -2.074  -2.426  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.414  -4.253  -1.619  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.601  -5.366  -1.192  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.185  -5.098  -1.246  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.711   1.285  -2.103  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.410   0.891  -0.812  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.464   1.548  -0.303  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.118   1.174   0.957  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.363  -0.176   1.296  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.010  -0.515   2.490  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.408   0.513   3.315  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.186   1.829   2.988  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.552   2.193   1.818  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.659   2.685   3.934  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.206   1.755   4.892  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.048   0.374   4.507  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.751   1.714  -1.840  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.783   2.907  -0.884  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.222   3.965  -1.179  0.00  0.00           O+0
HETATM   31  N   UNK     0       1.495   2.776   0.285  0.00  0.00           N+0
HETATM   32  C   UNK     0       1.625   3.887   1.210  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.729   3.459   2.163  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.553   1.948   2.222  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.173   1.590   0.792  0.00  0.00           C+0
HETATM   36  N   UNK     0       3.733   3.173  -2.863  0.00  0.00           N+0
HETATM   37  C   UNK     0       5.154   3.116  -2.569  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.531   4.553  -2.240  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.582   5.357  -3.119  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.293   4.548  -3.061  0.00  0.00           C+0
HETATM   41  H   UNK     0       1.198   3.211  -3.364  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.661   1.547  -5.267  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.125  -0.064  -5.309  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.833   0.211  -3.587  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.613  -1.156  -2.684  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.928  -3.450  -1.815  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.695  -1.723  -2.576  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.820  -6.227  -1.834  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.871  -5.620  -0.160  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.234   2.164  -2.513  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.991   0.042  -0.274  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.859   2.429  -0.805  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.057  -0.975   0.623  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.198  -1.550   2.753  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.389   3.240   1.587  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.706   1.910   5.855  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.275   1.965   5.013  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.287   0.866  -1.408  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.667   4.003   1.731  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.855   4.817   0.682  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.652   3.939   3.143  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.710   3.701   1.736  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.450   1.424   2.563  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.730   1.698   2.902  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.521   0.714   0.748  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.060   1.416   0.174  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.669   2.762  -3.469  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.362   2.425  -1.746  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.584   4.769  -2.437  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.325   4.763  -1.184  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.963   5.384  -4.147  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.449   6.387  -2.776  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.681   4.838  -2.202  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.706   4.644  -3.978  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   36    1    3                                                  
CONECT    3    4    2   28   41                                             
CONECT    4    5    3   42                                                  
CONECT    5    6    4   43                                                  
CONECT    6   16    5    7   44                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   45                                                  
CONECT    9    8   10   46                                                  
CONECT   10   11   15    9                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11    7   47                                                  
CONECT   13   14   11                                                       
CONECT   14   15   13   48   49                                             
CONECT   15   10   14                                                       
CONECT   16    6   28   17   50                                             
CONECT   17   16   18   51                                                  
CONECT   18   19   17   52                                                  
CONECT   19   18   24   20                                                  
CONECT   20   21   19   53                                                  
CONECT   21   22   20   54                                                  
CONECT   22   21   23   27                                                  
CONECT   23   24   22   25                                                  
CONECT   24   19   23   55                                                  
CONECT   25   23   26                                                       
CONECT   26   25   27   56   57                                             
CONECT   27   26   22                                                       
CONECT   28   16   29    3   58                                             
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   32   29   35                                                  
CONECT   32   31   33   59   60                                             
CONECT   33   32   34   61   62                                             
CONECT   34   33   35   63   64                                             
CONECT   35   34   31   65   66                                             
CONECT   36    2   37   40                                                  
CONECT   37   36   38   67   68                                             
CONECT   38   37   39   69   70                                             
CONECT   39   38   40   71   72                                             
CONECT   40   39   36   73   74                                             
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   24                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   32                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   33                                                            
CONECT   63   34                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   35                                                            
CONECT   67   37                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   40                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  160    0
END

RDKit          3D

74 80  0  0  0  0  0  0  0  0999 V2000
    3.4853    0.9146   -2.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    2.0259   -2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    2.1736   -3.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0770    1.3777   -4.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.4833   -4.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    0.1732   -3.2014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5677   -1.2526   -2.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -1.7649   -2.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -3.0612   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -3.8257   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -3.3456   -1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -2.0738   -2.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -4.2531   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -5.3658   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4099    0.8908   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3631   -0.1763    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103   -0.5150    2.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1862    1.8293    2.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6592    2.6852    3.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    1.7553    4.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478    0.3739    4.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    1.7139   -1.8396 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7834    2.9068   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    3.9652   -1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    2.7759    0.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    3.8874    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    3.4590    2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    1.9478    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.5902    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    3.1734   -2.8630 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543    3.1164   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307    4.5528   -2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    5.3571   -3.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    4.5480   -3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    3.2107   -3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    1.5467   -5.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.0644   -5.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    0.2107   -3.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -1.1560   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -3.4500   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948   -1.7228   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -6.2270   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -5.6195   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    2.1637   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    0.0415   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    2.4286   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.9750    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976   -1.5496    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    3.2402    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    1.9099    5.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2746    1.9651    5.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    0.8659   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.0030    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    4.8173    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    3.9386    3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    3.7011    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    1.4238    2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    1.6980    2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    0.7137    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    1.4164    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    2.7623   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    2.4246   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    4.7687   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    4.7635   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    5.3836   -4.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    6.3868   -2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806    4.8375   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    4.6445   -3.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 36  1  0
 16  6  1  0
  2  1  2  0
 36 37  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
 28 16  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 36  1  0
 11 10  1  0
  6  7  1  0
 31 32  1  0
 16 17  1  0
  7  8  2  0
 10 15  1  0
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 13 11  1  0
 32 33  1  0
 28 29  1  0
 29 31  1  0
  8  9  1  0
 29 30  2  0
  9 10  2  0
 18 19  1  0
 33 34  1  0
 19 24  2  0
 24 23  1  0
 11 12  2  0
 22 21  1  0
 12  7  1  0
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 18 17  2  0
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  3  2  1  0
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 34 64  1  0
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 35 66  1  0
 28 58  1  1
 16 50  1  6
  6 44  1  6
  5 43  1  0
  4 42  1  0
  3 41  1  6
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  8 45  1  0
  9 46  1  0
 12 47  1  0
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 37 67  1  0
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 26 57  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₄N₂O₆

Average Mass

542.6320 Da

Monoisotopic Mass

542.24169 Da

IUPAC Name

1-[(1S,2S,5R,6R)-5-(2H-1,3-benzodioxol-5-yl)-6-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carbonyl]pyrrolidine

Traditional Name

1-[(1S,2S,5R,6R)-5-(2H-1,3-benzodioxol-5-yl)-6-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carbonyl]pyrrolidine

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])[C@]1([H])[C@@]([H])(C([H])=C([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@@]1([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H]

InChI Identifier

InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)24(30(25)32(36)34-15-3-4-16-34)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2/b8-5+/t23-,24+,25-,30-/m0/s1

InChI Key

DEWJJPMPIRTPPW-JZDZDGRVSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
piper chaba hunter	JEOL database	Rao, V. R. S., et al, Tetrahedron Lett. 50, 2774 (2009)
Piper retrofractum	Plant	KNApSAcK

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

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	4.03	ALOGPS
logP	3.54	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.54 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	150.66 m³·mol⁻¹	ChemAxon
Polarizability	58.58 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

28286529

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102480093

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rao, V. R. S., et al. (2009). Rao, V. R. S., et al, Tetrahedron Lett. 50, 2774 (2009). Tetrahedron Lett.

Showing NP-Card for chabamide F (NP0038128)

MOL for NP0038128 (chabamide F)

3D MOL for NP0038128 (chabamide F)

3D SDF for NP0038128 (chabamide F)

3D-SDF for NP0038128 (chabamide F)

PDB for NP0038128 (chabamide F)

3D PDB for NP0038128 (chabamide F)

SMILES for NP0038128 (chabamide F)

INCHI for NP0038128 (chabamide F)

Structure for NP0038128 (chabamide F)

3D Structure for NP0038128 (chabamide F)