NP-MRD: Showing NP-Card for Gnetumontanin B (NP0140174)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 20:49:27 UTC

Updated at

2022-06-29 20:49:27 UTC

NP-MRD ID

NP0140174

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gnetumontanin B

Description

Gnetumontanin B belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Gnetumontanin B was first documented in 2004 (PMID: 14994195). Based on a literature review very few articles have been published on Gnetumontanin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222492D          

 53 60  0  0  1  0            999 V2000
    0.3020   -6.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -7.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -6.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -6.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.2215    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
   -0.0000   -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 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
    1.4289    0.0000    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
   -0.7846    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    3.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 14 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
 25 36  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 13 44  1  6  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 11 52  1  0  0  0  0
  3 53  1  0  0  0  0
M  END

     RDKit          3D

 85 92  0  0  0  0  0  0  0  0999 V2000
   10.5518    4.9358   -0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5168    3.9916   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848    2.6315   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7554    1.7288   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164    2.1620   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3572    1.1446   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    1.4763   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.5197   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -0.8167   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -1.7294   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -3.0790   -0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820   -1.2860   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    0.0615   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    0.9530   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    0.2290   -0.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -0.9348   -0.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7469   -1.1306   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -2.2994   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634   -2.5360   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -1.5755   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -1.7686   -0.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507   -0.3879   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891   -0.2032    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    1.0534    0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    1.8494    0.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5435    2.2946   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    1.7608   -2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172    2.2096   -3.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    3.2252   -3.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    3.7109   -5.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    3.7573   -2.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    3.3265   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    3.8922   -0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    0.8178    0.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1172    0.5996    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541   -0.1045    2.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6408   -0.3209    3.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8016   -1.0395    3.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8570    0.1882    4.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085    0.9001    4.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    1.4280    5.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432    1.1020    2.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -1.9886   -0.7741 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5859   -3.2707   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -3.4149    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -4.6629    1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -4.8163    3.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -5.7500    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -5.6227   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -6.7390   -0.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -4.3972   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    3.5122   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267    4.4642   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8364    5.2303    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8237    2.3363   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9370    0.6638   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    0.0815   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    2.5550   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -1.2630   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -3.4625   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    2.0119   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.7728    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387   -3.0872   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -3.4579   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412   -2.6175   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    2.6969    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9541    0.9486   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    1.7382   -4.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    3.2476   -5.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    4.5585   -2.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    3.5485    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933    1.0721   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8897   -0.5154    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6688   -0.5033    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339    0.0355    5.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.8357    5.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228    1.6736    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288   -2.1137   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -2.5741    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -4.0392    3.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -6.7128    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -7.2844   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -4.3061   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    3.8996   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949    5.5249   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 43  1  0
 43 16  1  0
 16 15  1  0
 15 13  1  0
 13 14  2  0
 16 17  1  0
 17 23  2  0
 23 24  1  0
 24 25  1  0
 25 34  1  0
 34 22  1  0
 22 20  2  0
 20 21  1  0
 20 19  1  0
 19 18  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 25 26  1  0
 26 32  2  0
 32 33  1  0
 32 31  1  0
 31 29  2  0
 29 30  1  0
 29 28  1  0
 28 27  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
  5 52  1  0
 52 53  2  0
 53  2  1  0
 14  8  1  0
 18 17  1  0
 42 35  1  0
 27 26  1  0
 51 44  1  0
 13 12  1  0
 22 23  1  0
  1 54  1  0
  3 55  1  0
  4 56  1  0
  6 57  1  0
  7 58  1  0
  9 59  1  0
 11 60  1  0
 43 78  1  6
 16 62  1  1
 14 61  1  0
 25 66  1  1
 34 72  1  6
 21 65  1  0
 19 64  1  0
 18 63  1  0
 36 73  1  0
 38 74  1  0
 39 75  1  0
 41 76  1  0
 42 77  1  0
 33 71  1  0
 31 70  1  0
 30 69  1  0
 28 68  1  0
 27 67  1  0
 45 79  1  0
 47 80  1  0
 48 81  1  0
 50 82  1  0
 51 83  1  0
 52 84  1  0
 53 85  1  0
M  END


  Mrv1652306292222492D          

 53 60  0  0  1  0            999 V2000
    0.3020   -6.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -7.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -6.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -6.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.2215    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
   -0.0000   -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 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
    1.4289    0.0000    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
   -0.7846    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    3.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 14 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
 25 36  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 13 44  1  6  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 11 52  1  0  0  0  0
  3 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(\C=C\C2=CC(O)=C3[C@H]([C@@H](OC3=C2)C2=C3O[C@H]([C@@H](C3=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=C(O)C=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O11/c43-24-5-3-20(4-6-24)1-2-21-11-34(51)38-35(12-21)52-41(36(38)22-13-26(45)17-27(46)14-22)31-9-10-32(49)39-37(23-15-28(47)18-29(48)16-23)40(53-42(31)39)30-8-7-25(44)19-33(30)50/h1-19,36-37,40-41,43-51H/b2-1+/t36-,37-,40+,41+/m1/s1

> <INCHI_KEY>
RSCPVPKROFWCSQ-NGDBKFESSA-N

> <FORMULA>
C42H32O11

> <MOLECULAR_WEIGHT>
712.707

> <EXACT_MASS>
712.19446185

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
74.9341598153409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-[(2R,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
7.911467410333334

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.867005402701079

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.455296477856436

> <JCHEM_PKA_STRONGEST_BASIC>
-5.505145685574555

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
196.58530000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-[(2R,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.564 -12.682   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206 -14.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746 -14.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.516 -12.682   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746 -11.348   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.206 -11.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564 -10.015   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.206  -8.681   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -7.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104  -7.347   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874  -6.013   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206  -6.013   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   1.540   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   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.910   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.220  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.990   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.220   2.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.680   2.104   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.530   0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.910  -1.897   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.447   3.801   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.923   5.265   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.892   6.410   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.386   6.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.910   4.625   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.355   7.234   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.429   5.586   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.829  -0.757   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.798  -4.324   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.149   0.749   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.414  -6.013   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.516 -15.349   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   52                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   44                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16    9                                                       
CONECT   18   14   19   23                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   20   26   36                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   19                                                       
CONECT   28   26   29   33                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31                                                            
CONECT   35   29                                                            
CONECT   36   25   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   38                                                            
CONECT   44   13   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48                                                            
CONECT   51   46                                                            
CONECT   52   11                                                            
CONECT   53    3                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₂O₁₁

Average Mass

712.7070 Da

Monoisotopic Mass

712.19446 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=CC=C(\C=C\C2=CC(O)=C3[C@H]([C@@H](OC3=C2)C2=C3O[C@H]([C@@H](C3=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=C(O)C=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

InChI Identifier

InChI=1S/C42H32O11/c43-24-5-3-20(4-6-24)1-2-21-11-34(51)38-35(12-21)52-41(36(38)22-13-26(45)17-27(46)14-22)31-9-10-32(49)39-37(23-15-28(47)18-29(48)16-23)40(53-42(31)39)30-8-7-25(44)19-33(30)50/h1-19,36-37,40-41,43-51H/b2-1+/t36-,37-,40+,41+/m1/s1

InChI Key

RSCPVPKROFWCSQ-NGDBKFESSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Linear 1,7-diphenylheptane skeleton
Neolignan skeleton
1-phenylcoumaran
Stilbene
Coumaran
Resorcinol
Styrene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen 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

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

57583197

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131676041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li XM, Lin M, Wang YH, Liu X: Four new stilbenoids from the lianas of Gnetum montanum f. megalocarpum. Planta Med. 2004 Feb;70(2):160-5. doi: 10.1055/s-2004-815494. [PubMed:14994195 ]

Showing NP-Card for Gnetumontanin B (NP0140174)

MOL for NP0140174 (Gnetumontanin B)

3D MOL for NP0140174 (Gnetumontanin B)

3D SDF for NP0140174 (Gnetumontanin B)

3D-SDF for NP0140174 (Gnetumontanin B)

PDB for NP0140174 (Gnetumontanin B)

3D PDB for NP0140174 (Gnetumontanin B)

SMILES for NP0140174 (Gnetumontanin B)

INCHI for NP0140174 (Gnetumontanin B)

Structure for NP0140174 (Gnetumontanin B)

3D Structure for NP0140174 (Gnetumontanin B)