NP-MRD: Showing NP-Card for (2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine (NP0159008)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 16:41:28 UTC

Updated at

2022-09-02 16:41:28 UTC

NP-MRD ID

NP0159008

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine

Description

Lissoclinotoxin E belongs to the class of organic compounds known as thianthrenes. These are organic compounds containing a thianthrene moiety. Thianthrene is a tricyclic ring system that consists of two benzene rings fused to each other through a 1,4-dithiin ring. (2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine is found in Lissoclinum badium. (2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine was first documented in 2017 (PMID: 29023425). Based on a literature review very few articles have been published on lissoclinotoxin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218412D          

 36 38  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
  7 36  1  0  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
   -6.1836    1.8880   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    2.1056   -0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    1.3807   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    1.6435   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    2.6546   -2.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    3.9448   -2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471    0.8778   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.1427   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -0.4178    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -1.5246    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -2.8826    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -3.1958    0.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -3.3532    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -4.4248   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    0.3483    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520    0.0439    1.3603 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    0.9869    2.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -1.0836   -0.3793 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.0227   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -0.1189    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -1.1988    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -1.6239    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -2.0670    0.7108 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -3.2905    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -2.4587    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971    0.7724   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035    0.7685    0.8698 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    1.8919    2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    1.8006   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    2.6966   -1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    2.4385   -2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    1.9305   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    2.9484   -2.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357    4.1961   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    1.0293   -1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.2410   -2.4947 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9550    1.3968   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338    1.3753   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296    2.9074   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    3.9250   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    4.4389   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    4.6274   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -1.3501    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -1.4745    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -3.0172    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -3.6145    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -2.9779    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490   -4.4063    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881   -2.7851    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -5.1561   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094   -4.8968   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -4.2147   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    1.3068    3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375    0.3334    3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631    1.8380    2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -0.9491    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -2.1086    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -0.9467    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -2.5813    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -3.6465    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104   -3.0920   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -4.1135    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731   -3.5342    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035   -1.8744    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879   -2.3418    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.9496    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    1.8790    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    1.5702    3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    2.8361   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519    1.3444   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    2.9209   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    4.9841   -2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    4.3915   -2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    4.2288   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 36  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  1  0
 15  3  1  0
 36  7  1  0
 35 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
M  END


  Mrv1652309022218412D          

 36 38  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
  7 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C2=C(SC3=C(CCN(C)C)C(SC)=C(OC)C(OC)=C3S2)C(CCN(C)C)=C1SC

> <INCHI_IDENTIFIER>
InChI=1S/C26H38N2O4S4/c1-27(2)13-11-15-21(33-9)17(29-5)19(31-7)25-23(15)35-24-16(12-14-28(3)4)22(34-10)18(30-6)20(32-8)26(24)36-25/h11-14H2,1-10H3

> <INCHI_KEY>
RKXCFLRMPUNAQQ-UHFFFAOYSA-N

> <FORMULA>
C26H38N2O4S4

> <MOLECULAR_WEIGHT>
570.84

> <EXACT_MASS>
570.171442408

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
64.38993895242538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.463364085333334

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.088086461009487

> <JCHEM_POLAR_SURFACE_AREA>
43.400000000000006

> <JCHEM_REFRACTIVITY>
163.33419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       9.336  -0.770   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       4.001  -0.770   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  S   UNK     0       4.001   2.310   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   36                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9    3   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    8   19                                                       
CONECT   19   18   20   35                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   19   36                                                  
CONECT   36   35    7                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈N₂O₄S₄

Average Mass

570.8400 Da

Monoisotopic Mass

570.17144 Da

IUPAC Name

(2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine

Traditional Name

(2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C(SC3=C(CCN(C)C)C(SC)=C(OC)C(OC)=C3S2)C(CCN(C)C)=C1SC

InChI Identifier

InChI=1S/C26H38N2O4S4/c1-27(2)13-11-15-21(33-9)17(29-5)19(31-7)25-23(15)35-24-16(12-14-28(3)4)22(34-10)18(30-6)20(32-8)26(24)36-25/h11-14H2,1-10H3

InChI Key

RKXCFLRMPUNAQQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Lissoclinum badium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thianthrenes. These are organic compounds containing a thianthrene moiety. Thianthrene is a tricyclic ring system that consists of two benzene rings fused to each other through a 1,4-dithiin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodithiins

Sub Class

1,4-benzodithiins

Direct Parent

Thianthrenes

Alternative Parents

Substituents

Thianthrene
Diarylthioether
Phenethylamine
Aryl thioether
Anisole
Phenol ether
Thiophenol ether
Alkyl aryl ether
Aralkylamine
Alkylarylthioether
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Sulfenyl compound
Thioether
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen 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	4.77	ALOGPS
logP	5.46	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.4 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	163.33 m³·mol⁻¹	ChemAxon
Polarizability	64.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

C00039633

Chemspider ID

23280690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12192125

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zulfiqar B, Jones AJ, Sykes ML, Shelper TB, Davis RA, Avery VM: Screening a Natural Product-Based Library against Kinetoplastid Parasites. Molecules. 2017 Oct 12;22(10):1715. doi: 10.3390/molecules22101715. [PubMed:29023425 ]
LOTUS database [Link]

Showing NP-Card for (2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine (NP0159008)

MOL for NP0159008 ((2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine)

3D MOL for NP0159008 ((2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine)

3D SDF for NP0159008 ((2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine)

3D-SDF for NP0159008 ((2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine)

PDB for NP0159008 ((2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine)

3D PDB for NP0159008 ((2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine)

SMILES for NP0159008 ((2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine)

INCHI for NP0159008 ((2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine)

Structure for NP0159008 ((2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine)

3D Structure for NP0159008 ((2-{9-[2-(dimethylamino)ethyl]-3,4,6,7-tetramethoxy-2,8-bis(methylsulfanyl)thianthren-1-yl}ethyl)dimethylamine)