NP-MRD: Showing NP-Card for (+)-Siddiquamine (NP0067853)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 12:41:37 UTC

Updated at

2022-04-28 12:41:37 UTC

NP-MRD ID

NP0067853

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Siddiquamine

Description

1',2',3',4'-Tetradehydro-O12-methylkohatine belongs to the class of organic compounds known as dibenzo-p-dioxins. Dibenzo-p-dioxins are compounds containing a dibenzo-p-dioxin moiety, which consists of two benzene connected by a para-dioxin ring. (+)-Siddiquamine is found in Cocculus pendulus and Cocculus pendulus (Forsk.) Diels . Based on a literature review very few articles have been published on 1',2',3',4'-Tetradehydro-O12-methylkohatine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282214412D          

 43 50  0  0  1  0            999 V2000
    6.9823    1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    1.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    1.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    3.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006    3.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    4.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    4.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    2.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3935    2.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    1.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    4.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    4.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    5.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987    5.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735    4.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776    3.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1782    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4371    0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036    0.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7133    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058    1.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982    3.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5916    4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    4.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6766    5.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444    5.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  2 35  1  0  0  0  0
 30 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 12 41  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

 73 80  0  0  0  0  0  0  0  0999 V2000
    6.2768   -0.2366   -2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9191   -1.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -0.2939   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    1.0002   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    1.6176    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    0.9930    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -0.2938    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466   -0.9098    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -2.2420   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -2.5809   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -2.2416   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -2.5602   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -3.2346   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317   -3.6014    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -3.2547    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -3.4892    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -2.3448    0.8534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8334   -1.1860    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -1.2559   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -0.1742   -1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494   -0.3200   -2.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    1.0018   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    2.0457   -2.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    3.0524   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    1.0711   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    0.0037   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    0.1454    0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    1.2962    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    1.3933    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    2.5708    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    2.9232    1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    4.1371    1.5168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    5.1216    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    4.8394    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    3.6253    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    3.5225   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    2.3167   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    2.2338   -0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    2.0247    2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520   -2.4986   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -3.3496    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -2.8783    1.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -1.8774    2.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2281    0.1060   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.8073   -3.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    0.7199   -3.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    1.4929   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    2.6566    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -0.8377    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -1.7166   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -2.1607   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -4.1580    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -3.6446    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -4.4067    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -3.5964   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -2.1311    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287    0.4244   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018    4.0624   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900    3.0854   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199    2.8708   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    0.4789    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    6.0779    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    5.5990   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    4.3360   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    2.6254    2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    1.8499    3.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280   -3.0871   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459   -2.2617   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4942   -3.5242    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686   -4.3985    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -2.3691    3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -1.1983    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482   -1.2809    2.8831 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  2  0
  6 39  1  0
 39 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 28  2  0
 28 27  1  0
 27 26  1  0
 26 25  2  0
 25 38  1  0
 25 22  1  0
 22 23  1  0
 23 24  1  0
 22 20  2  0
 20 21  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  1  0
 16 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
 10 15  1  0
 15 14  2  0
 17 42  1  0
 42 43  1  0
 42 41  1  0
 41 40  1  0
 28 29  1  0
 29 30  2  0
  8  3  1  0
  7  6  1  0
 30 31  1  0
 30 35  1  0
 38 37  1  0
 40 19  1  0
 18 26  1  0
 14 13  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
 39 65  1  0
 39 66  1  0
 33 62  1  0
 34 63  1  0
 36 64  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 21 57  1  0
 17 56  1  1
 16 54  1  0
 16 55  1  0
 12 51  1  0
 11 50  1  0
  7 49  1  0
 15 53  1  0
 14 52  1  0
 43 71  1  0
 43 72  1  0
 43 73  1  0
 41 69  1  0
 41 70  1  0
 40 67  1  0
 40 68  1  0
 29 61  1  0
M  END


  Mrv1652304282214412D          

 43 50  0  0  1  0            999 V2000
    6.9823    1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    1.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    1.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    3.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006    3.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    4.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    4.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    2.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3935    2.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    1.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    4.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    4.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    5.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987    5.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735    4.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776    3.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1782    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4371    0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036    0.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7133    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058    1.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982    3.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5916    4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    4.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6766    5.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444    5.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  2 35  1  0  0  0  0
 30 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 12 41  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2CC3=NC=CC4=CC5=C(OC6=C(O5)C(OC)=C(O)C5=C6[C@H](CC6=CC=C(OC1=C2)C=C6)N(C)CC5)C=C34

> <INCHI_IDENTIFIER>
InChI=1S/C35H30N2O6/c1-37-13-11-23-31-26(37)15-19-4-7-22(8-5-19)41-28-16-20(6-9-27(28)39-2)14-25-24-18-30-29(17-21(24)10-12-36-25)43-35(33(31)42-30)34(40-3)32(23)38/h4-10,12,16-18,26,38H,11,13-15H2,1-3H3/t26-/m0/s1

> <INCHI_KEY>
FYIVKXFTOAYNSK-SANMLTNESA-N

> <FORMULA>
C35H30N2O6

> <MOLECULAR_WEIGHT>
574.633

> <EXACT_MASS>
574.210386694

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
61.664091073606926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1(30),2,4(34),5,7,10,12,14(37),16,18,25(33),26,28(32),35-tetradecaen-26-ol

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.700408864

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.926336410357285

> <JCHEM_PKA_STRONGEST_BASIC>
6.141533836655836

> <JCHEM_POLAR_SURFACE_AREA>
82.51000000000002

> <JCHEM_REFRACTIVITY>
162.06849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1(30),2,4(34),5,7,10,12,14(37),16,18,25(33),26,28(32),35-tetradecaen-26-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      13.034   2.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.951   3.292   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.119   4.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.612   4.608   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.696   3.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.461   2.022   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.151   3.714   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.579   5.226   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.688   6.309   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.201   6.020   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.168   8.050   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.532   8.592   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.480   7.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.117   5.763   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.997   4.825   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.468   4.918   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.889   6.357   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.860   7.577   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.568   3.581   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.528   6.474   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.972   7.722   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.172   7.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.770   7.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.371   8.853   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.127   9.891   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.584   9.429   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.017   8.320   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.469   7.354   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.331   5.753   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.266   4.402   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.689   2.483   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.883   0.835   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      15.313   0.347   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      16.265   1.546   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.691   3.006   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.750   5.086   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.170   6.608   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.038   7.675   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.566   9.217   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.063   9.742   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.471   9.864   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.368   9.124   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.790  10.970   0.000  0.00  0.00           C+0
CONECT    1    2    6   32                                                  
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12   42                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31    1   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    2                                                       
CONECT   36   30   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   28   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   12                                                            
CONECT   42   11   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₀N₂O₆

Average Mass

574.6330 Da

Monoisotopic Mass

574.21039 Da

IUPAC Name

(21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1(30),2,4(34),5,7,10,12,14(37),16,18,25(33),26,28(32),35-tetradecaen-26-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2CC3=NC=CC4=CC5=C(OC6=C(O5)C(OC)=C(O)C5=C6[C@H](CC6=CC=C(OC1=C2)C=C6)N(C)CC5)C=C34

InChI Identifier

InChI=1S/C35H30N2O6/c1-37-13-11-23-31-26(37)15-19-4-7-22(8-5-19)41-28-16-20(6-9-27(28)39-2)14-25-24-18-30-29(17-21(24)10-12-36-25)43-35(33(31)42-30)34(40-3)32(23)38/h4-10,12,16-18,26,38H,11,13-15H2,1-3H3/t26-/m0/s1

InChI Key

FYIVKXFTOAYNSK-SANMLTNESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cocculus pendulus	LOTUS Database	35616633
Cocculus pendulus (Forsk.) Diels	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzo-p-dioxins. Dibenzo-p-dioxins are compounds containing a dibenzo-p-dioxin moiety, which consists of two benzene connected by a para-dioxin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxins

Sub Class

Benzo-p-dioxins

Direct Parent

Dibenzo-p-dioxins

Alternative Parents

Substituents

Dibenzo-p-dioxin
Diaryl ether
Isoquinoline
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
Aralkylamine
Phenol
Benzenoid
Pyridine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Ether
Azacycle
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	5.12	ALOGPS
logP	5.7	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.93	ChemAxon
pKa (Strongest Basic)	6.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	162.07 m³·mol⁻¹	ChemAxon
Polarizability	61.66 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101421721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Siddiquamine (NP0067853)

MOL for NP0067853 ((+)-Siddiquamine)

3D MOL for NP0067853 ((+)-Siddiquamine)

3D SDF for NP0067853 ((+)-Siddiquamine)

3D-SDF for NP0067853 ((+)-Siddiquamine)

PDB for NP0067853 ((+)-Siddiquamine)

3D PDB for NP0067853 ((+)-Siddiquamine)

SMILES for NP0067853 ((+)-Siddiquamine)

INCHI for NP0067853 ((+)-Siddiquamine)

Structure for NP0067853 ((+)-Siddiquamine)

3D Structure for NP0067853 ((+)-Siddiquamine)