NP-MRD: Showing NP-Card for 4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene (NP0160932)

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Record Information

Version

2.0

Created at

2022-09-02 19:00:21 UTC

Updated at

2022-09-02 19:00:22 UTC

NP-MRD ID

NP0160932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

Description

4,5,10-Trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(9),2,4,6,10,12-hexaene belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. 4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene is found in Toxicodendron vernicifluum. 4,5,10-Trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(9),2,4,6,10,12-hexaene is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514162D          

 49 51  0  0  0  0            999 V2000
  -15.4925    6.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0076    5.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1871    6.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7022    5.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8817    5.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3968    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5763    4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0914    4.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2709    4.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7860    3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9655    3.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4806    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6601    3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752    2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    1.2195    0.0000 O   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
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    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    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
    0.7145    0.4125    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
    2.1434    0.4125    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
    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 C   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
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    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
   -4.2868   -2.4750    0.0000 C   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
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493    1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137    2.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987    3.3943    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 23 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 45 46  1  0  0  0  0
 19 46  1  0  0  0  0
 22 46  2  0  0  0  0
 20 47  1  0  0  0  0
 16 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
   13.3130   -0.8972    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4956    0.3053    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3087    0.4526    2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2124   -0.7915    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0825   -0.7492    4.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153   -0.5665    3.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0593   -1.5773    2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6223   -1.8753    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8976   -2.8711    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5649   -2.6767    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   -2.4616    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -2.4206    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182   -1.3252   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327    0.0303   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    0.7892    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    1.1839   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    2.3974   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    2.8586   -2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    2.1800   -2.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.0157   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    0.5367   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    1.3276   -2.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.2928   -3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    0.1764   -2.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578    0.3809   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    1.6888   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086    1.9826   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0672    0.9648    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1654    0.9071   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2687   -0.0547   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9277    0.3810    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0850   -0.6008    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6934   -0.0904    2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8143   -0.8138    3.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0819   -0.9720    2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1168   -1.7144    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6072   -3.1392    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4857   -3.8692    2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    2.2920   -3.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    2.2251   -4.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    1.5851   -5.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    3.3623   -4.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    4.3586   -5.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    5.4706   -5.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    3.4093   -3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    2.4085   -2.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    0.5067   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -0.6575   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -1.9805   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2609   -1.0869    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7052   -1.7655    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8661   -0.7923   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5632    1.2055    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4005    0.2599    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4093    0.6178    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4920    1.3220    3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1553   -0.6936    3.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3821   -1.7317    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951    0.0524    4.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1330   -1.7420    4.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5760    0.4500    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775   -0.4150    4.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -2.5740    3.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.2159    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7720   -0.9279    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6784   -2.2939    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8853   -3.8813    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785   -3.1035   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196   -3.4868   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822   -1.7720   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -1.5318    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -3.3722    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -3.3938   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -2.4299    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -1.3615   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315   -1.6027   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217    0.7203   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768    0.0441    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    1.7724    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871    0.3533    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    2.9321   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    3.7978   -2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -0.7642   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    0.0483   -3.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -0.4565   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    0.3845   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1538    1.7586   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    1.9096    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    2.9882    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5090    1.3308    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7679    0.6444   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0228   -0.1489   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8067   -1.0477   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2067    0.2704    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3912    1.3706    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7071   -0.6599    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6568   -1.6078    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8416    0.0079    3.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0251    0.9955    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0620   -0.2726    4.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4495   -1.8204    3.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4551    0.0824    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9082   -1.3700    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2506   -1.8861    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7741   -1.2424    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5431   -3.1850    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0283   -3.8936    3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231514162D          

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 16 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC1=C(OC)C2=C(C=C1)C1=C(O2)C(CCCCCCCCCCCCCCC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-34-35-38-40-36-41(46-3)44(48-5)39(43(40)49-45(38)42(37)47-4)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h34-36H,6-33H2,1-5H3

> <INCHI_KEY>
MFKGVICUJBXCKT-UHFFFAOYSA-N

> <FORMULA>
C45H74O4

> <MOLECULAR_WEIGHT>
679.083

> <EXACT_MASS>
678.558710863

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
91.39851590649103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <ALOGPS_LOGP>
10.83

> <JCHEM_LOGP>
16.15299869866666

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9241267243572397

> <JCHEM_POLAR_SURFACE_AREA>
40.83

> <JCHEM_REFRACTIVITY>
209.52679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0     -28.919  12.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -28.014  11.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -26.483  11.278   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -25.577  10.032   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -24.046  10.193   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -23.141   8.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.609   9.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.704   7.862   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.172   8.023   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.267   6.777   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.736   6.938   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.830   5.692   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.299   5.853   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.394   4.607   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.862   4.768   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.957   3.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.583   2.115   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.678   0.869   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.147   1.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.520   2.437   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.989   2.276   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.425   3.683   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.799   5.090   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.704   6.336   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   47                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21   47                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   46                                                  
CONECT   23   22   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   23   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45   19   22                                                  
CONECT   47   20   16   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₄O₄

Average Mass

679.0830 Da

Monoisotopic Mass

678.55871 Da

IUPAC Name

4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

Traditional Name

4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC1=C(OC)C2=C(C=C1)C1=C(O2)C(CCCCCCCCCCCCCCC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C45H74O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-34-35-38-40-36-41(46-3)44(48-5)39(43(40)49-45(38)42(37)47-4)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h34-36H,6-33H2,1-5H3

InChI Key

MFKGVICUJBXCKT-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
Toxicodendron vernicifluum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
Anisole
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
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	10.83	ALOGPS
logP	16.15	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.83 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	209.53 m³·mol⁻¹	ChemAxon
Polarizability	91.4 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene (NP0160932)

MOL for NP0160932 (4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene)

3D MOL for NP0160932 (4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene)

3D SDF for NP0160932 (4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene)

3D-SDF for NP0160932 (4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene)

PDB for NP0160932 (4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene)

3D PDB for NP0160932 (4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene)

SMILES for NP0160932 (4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene)

INCHI for NP0160932 (4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene)

Structure for NP0160932 (4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene)

3D Structure for NP0160932 (4,5,10-trimethoxy-6,11-dipentadecyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene)