NP-MRD: Showing NP-Card for 5-{5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol (NP0193473)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 10:55:15 UTC

Updated at

2022-09-04 10:55:16 UTC

NP-MRD ID

NP0193473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212552D          

 38 39  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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   -1.6500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  6 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 20 32  1  0  0  0  0
 18 33  2  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END

     RDKit          3D

 82 83  0  0  0  0  0  0  0  0999 V2000
   -2.0130   -4.9709    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -4.4078    0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -3.2954    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -2.0664    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -1.9884    0.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -0.9288    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    0.4187    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    0.6574   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.0993   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    1.3414    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442    1.2596   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866    2.6499   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    3.2208   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    4.3263   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    4.9729   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682    4.9456    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.0120    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -2.2198    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.2793   -0.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.0954   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -0.4377   -1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    0.7505   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    1.4201   -2.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    1.2685   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    2.5128   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    3.7021   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    4.6395   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    4.5488   -2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    5.8061   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    0.5746    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    1.0792    2.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -0.5849    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -3.3710    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -4.6830    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -5.4334    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -6.7071    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -7.4034    2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406   -7.3746    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -4.6229    2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -6.0727    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -4.6637    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -2.8450    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    0.5351    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    1.1731    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    0.4628   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612    0.4426    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017    1.5457    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    2.2531    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804    0.8683   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    0.5790   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941    3.3016   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6180    2.7005   -2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303    2.7499   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242    4.2339   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197    5.9179   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    5.2615   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9877    4.5487    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0083    6.0672    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170    4.8012    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.1185    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -0.8325   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    1.1013   -3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    2.4673   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    2.5453    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    3.7805    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    3.8330   -3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8585    4.2616   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.5439   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    6.7368   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    5.6366   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    5.8344   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    0.5976    2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852   -1.0859    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -5.3224   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -4.5920   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -4.9465    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -6.7568    3.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -8.2601    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -7.8476    2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -8.4762    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -7.3121   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -6.9604    0.0026 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  6 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 24 30  1  0
 30 31  1  0
 30 32  2  0
 18 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 33  3  1  0
 32 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 21 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
M  END


  Mrv1652309042212552D          

 38 39  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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   -1.6500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  6 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 20 32  1  0  0  0  0
 18 33  2  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C(C\C=C(/C)CCC=C(C)C)=CC(OC2=CC(O)=C(CC=C(C)C)C(O)=C2)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O5/c1-21(2)10-9-11-24(7)14-15-25-18-31(28(17-13-23(5)6)33(37-8)32(25)36)38-26-19-29(34)27(30(35)20-26)16-12-22(3)4/h10,12-14,18-20,34-36H,9,11,15-17H2,1-8H3/b24-14+

> <INCHI_KEY>
MCSHMFNJGMQXOC-ZVHZXABRSA-N

> <FORMULA>
C33H44O5

> <MOLECULAR_WEIGHT>
520.71

> <EXACT_MASS>
520.318874517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.15245993182453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <JCHEM_LOGP>
9.250581041333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.702587346284547

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.61745873061095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.683547864825218

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
161.2357

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    6   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   20                                                       
CONECT   33   18    3   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₄O₅

Average Mass

520.7100 Da

Monoisotopic Mass

520.31887 Da

IUPAC Name

5-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

Traditional Name

5-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(C\C=C(/C)CCC=C(C)C)=CC(OC2=CC(O)=C(CC=C(C)C)C(O)=C2)=C1CC=C(C)C

InChI Identifier

InChI=1S/C33H44O5/c1-21(2)10-9-11-24(7)14-15-25-18-31(28(17-13-23(5)6)33(37-8)32(25)36)38-26-19-29(34)27(30(35)20-26)16-12-22(3)4/h10,12-14,18-20,34-36H,9,11,15-17H2,1-8H3/b24-14+

InChI Key

MCSHMFNJGMQXOC-ZVHZXABRSA-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

Classification

Not classified

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	9.25	ChemAxon
pKa (Strongest Acidic)	8.62	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	161.24 m³·mol⁻¹	ChemAxon
Polarizability	60.15 Å³	ChemAxon
Number of Rings	2	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol (NP0193473)

MOL for NP0193473 (5-{5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

3D MOL for NP0193473 (5-{5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

3D SDF for NP0193473 (5-{5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

3D-SDF for NP0193473 (5-{5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

PDB for NP0193473 (5-{5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

3D PDB for NP0193473 (5-{5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

SMILES for NP0193473 (5-{5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

INCHI for NP0193473 (5-{5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

Structure for NP0193473 (5-{5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

3D Structure for NP0193473 (5-{5-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol)