NP-MRD: Showing NP-Card for 3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol (NP0302937)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 16:50:14 UTC

Updated at

2022-09-10 16:50:14 UTC

NP-MRD ID

NP0302937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol

Description

3-[5-Hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. 3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol is found in Alpinia blepharocalyx. Based on a literature review very few articles have been published on 3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102218502D          

 45 49  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 O   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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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
    4.2868   -4.1250    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   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
    5.0013   -6.1875    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
    4.2868   -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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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  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
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  2  0  0  0  0
  2 45  1  0  0  0  0
M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
    4.7639   -6.9721   -1.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -5.9466   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -4.7113   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -3.6877   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -3.8379   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -2.8118    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -1.5965    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -0.4913    1.1775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6237    0.8241    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    1.4905    0.8374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7846    2.7357    0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    0.8254    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760    1.7211    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4395    3.0081    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    3.2400   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    4.4823   -1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737    5.5851   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451    6.8487   -1.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    5.3982    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    4.1281    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.8919    1.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7959   -0.0356    2.4693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0732    1.0912    2.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    0.3859    2.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949    0.9413    0.6456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3743    1.5394    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    0.6422    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7005    1.4674   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    1.5901   -1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0507    2.3516   -2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8667    3.0242   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9445    3.8008   -1.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5909    2.9123   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165    2.1402    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    0.1424   -0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -1.0237    0.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8804   -2.0854    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -2.2190   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -3.2106   -1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -4.0662   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874   -5.0557   -0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -3.9035    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -2.9158    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -5.1054   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -6.1142   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -7.0237   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -4.4828   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -2.7204   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -3.1012    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -1.4628    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -0.4608    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.6258    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    0.7946   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    1.8567    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    2.4791   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -0.0135    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    0.3648   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820    1.8656    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    1.1531    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    2.3582   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066    4.6075   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198    7.2359   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    6.2744    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140    4.0657    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -1.8847    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -0.6196    3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    1.2502    3.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -0.3713    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472    1.2397    2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015    1.8450    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    1.9777   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692    2.4285    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -0.2005   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482    0.2919    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    1.0499   -2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2619    2.4360   -3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8702    4.7852   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2255    3.4363    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156    2.0645    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -1.2357   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   -1.5713   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -3.3092   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785   -4.9328   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -4.5767    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -2.7765    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -5.2708   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -7.1063   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 45  1  0
 45 44  2  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 25 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 20 14  1  0
 44  5  1  0
 36 21  1  0
 43 37  1  0
 34 28  1  0
 11 55  1  0
 10 54  1  1
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 15 60  1  0
 16 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
  9 52  1  0
  9 53  1  0
  8 51  1  1
  7 50  1  0
  6 49  1  0
  4 48  1  0
  3 47  1  0
  1 46  1  0
 45 87  1  0
 44 86  1  0
 21 65  1  1
 22 66  1  1
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  1
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 36 80  1  6
 38 81  1  0
 39 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
M  END


  Mrv1652309102218502D          

 45 49  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 O   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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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
    4.2868   -4.1250    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   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
    5.0013   -6.1875    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
    4.2868   -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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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  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
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  2  0  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(CCC1=CC=C(O)C=C1)CC(C=CC1=CC=C(O)C=C1)C1C(O)CC(CCC2=CC=C(O)C=C2)OC1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O7/c39-30-13-2-25(3-14-30)1-10-29(23-34(43)19-8-26-4-15-31(40)16-5-26)37-36(44)24-35(22-9-27-6-17-32(41)18-7-27)45-38(37)28-11-20-33(42)21-12-28/h1-7,10-18,20-21,29,34-44H,8-9,19,22-24H2

> <INCHI_KEY>
OCGXHNIZNJTINO-UHFFFAOYSA-N

> <FORMULA>
C38H42O7

> <MOLECULAR_WEIGHT>
610.747

> <EXACT_MASS>
610.293053692

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.26041274148463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol

> <JCHEM_LOGP>
7.010049058000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.647322018028976

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.136892333011073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.697998872424196

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
176.73009999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+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  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21    8   22   36                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35   25   36                                                       
CONECT   36   35   21   37                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37                                                       
CONECT   44    5   45                                                       
CONECT   45   44    2                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂O₇

Average Mass

610.7470 Da

Monoisotopic Mass

610.29305 Da

IUPAC Name

3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol

Traditional Name

3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol

CAS Registry Number

Not Available

SMILES

OC(CCC1=CC=C(O)C=C1)CC(C=CC1=CC=C(O)C=C1)C1C(O)CC(CCC2=CC=C(O)C=C2)OC1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C38H42O7/c39-30-13-2-25(3-14-30)1-10-29(23-34(43)19-8-26-4-15-31(40)16-5-26)37-36(44)24-35(22-9-27-6-17-32(41)18-7-27)45-38(37)28-11-20-33(42)21-12-28/h1-7,10-18,20-21,29,34-44H,8-9,19,22-24H2

InChI Key

OCGXHNIZNJTINO-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
Alpinia blepharocalyx	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Fatty alcohol
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Oxane
Benzenoid
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	7.01	ChemAxon
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	130.61 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176.73 m³·mol⁻¹	ChemAxon
Polarizability	68.26 Å³	ChemAxon
Number of Rings	5	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

73108170

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol (NP0302937)

MOL for NP0302937 (3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol)

3D MOL for NP0302937 (3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol)

3D SDF for NP0302937 (3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol)

3D-SDF for NP0302937 (3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol)

PDB for NP0302937 (3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol)

3D PDB for NP0302937 (3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol)

SMILES for NP0302937 (3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol)

INCHI for NP0302937 (3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol)

Structure for NP0302937 (3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol)

3D Structure for NP0302937 (3-[5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol)