NP-MRD: Showing NP-Card for lucidenal (NP0042869)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:25:38 UTC

Updated at

2021-06-30 00:18:13 UTC

NP-MRD ID

NP0042869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lucidenal

Provided By

JEOL Database JEOL Logo

Description

Lucidenal belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. lucidenal is found in Feroniella lucida. It was first documented in 2014 (Sriyatep, T., et al.). Based on a literature review very few articles have been published on Lucidenal.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102253D          

 53 54  0  0  0  0            999 V2000
    3.1185   -1.1123   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -0.8310   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.5751   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.9607   -1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.8689   -0.9141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2695   -2.1209   -1.9600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2742   -2.5510   -3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -3.8552   -3.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -4.1643   -4.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -4.6621   -2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.5094    0.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3165   -1.0906    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -1.9904    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -1.5814    2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -0.2742    3.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.1028    4.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.6455    2.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.8988    3.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    2.8517    3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    0.2307    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -2.5638    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -2.1264    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -3.0391    2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -4.3960    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -5.2745    2.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -4.8693    1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -6.2351    1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -6.7419    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -3.9497    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -2.1145   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -0.3650   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.2667   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -2.8001   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.2095   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.8652   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -3.9592   -5.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -5.2244   -4.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -3.5696   -4.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.6388    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -3.0177    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -2.2761    3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    1.0350    4.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    3.7862    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    2.5266    3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    3.0564    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    0.9179    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -1.0636    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -2.6958    3.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -6.1579    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -7.8285    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -6.5368    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617   -6.3478   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -4.3040    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 11  1  0  0  0  0
  5  2  1  0  0  0  0
 29 21  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  2  3  0  0  0
  3  4  2  0  0  0  0
 12 13  2  0  0  0  0
  3 32  1  0  0  0  0
 21 22  2  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 26 29  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  2  0  0  0  0
  8  9  1  0  0  0  0
 22 23  1  0  0  0  0
  8 10  2  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 23 24  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 20 12  1  0  0  0  0
 26 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
  5 11  1  0  0  0  0
 29 53  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 11 39  1  6  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 20 46  1  0  0  0  0
  5 33  1  1  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    3.1185   -1.1123   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -0.8310   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.5751   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.9607   -1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.8689   -0.9141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2695   -2.1209   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -2.5510   -3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -3.8552   -3.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -4.1643   -4.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -4.6621   -2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.5094    0.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3165   -1.0906    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -1.9904    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -1.5814    2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -0.2742    3.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.1028    4.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.6455    2.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.8988    3.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    2.8517    3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    0.2307    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -2.5638    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -2.1264    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -3.0391    2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -4.3960    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -5.2745    2.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -4.8693    1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -6.2351    1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -6.7419    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -3.9497    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -2.1145   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -0.3650   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.2667   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -2.8001   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.2095   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.8652   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -3.9592   -5.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -5.2244   -4.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -3.5696   -4.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.6388    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -3.0177    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -2.2761    3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    1.0350    4.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    3.7862    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    2.5266    3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    3.0564    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    0.9179    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -1.0636    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -2.6958    3.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -6.1579    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -7.8285    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -6.5368    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617   -6.3478   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -4.3040    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 11  1  0
  5  2  1  0
 29 21  1  0
  2  3  1  0
 11 12  1  0
  2  1  2  3
  3  4  2  0
 12 13  2  0
  3 32  1  0
 21 22  2  0
  5  6  1  0
 13 14  1  0
  6  7  1  0
 26 29  2  0
  7  8  1  0
 14 15  2  0
  8  9  1  0
 22 23  1  0
  8 10  2  0
 15 17  1  0
 15 16  1  0
 23 24  2  0
 17 18  1  0
 17 20  2  0
 18 19  1  0
 20 12  1  0
 26 27  1  0
 24 26  1  0
 24 25  1  0
 27 28  1  0
  5 11  1  0
 29 53  1  0
 22 47  1  0
 23 48  1  0
 11 39  1  6
 13 40  1  0
 14 41  1  0
 20 46  1  0
  5 33  1  1
  1 30  1  0
  1 31  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
M  END


  Mrv1652306212102253D          

 53 54  0  0  0  0            999 V2000
    3.1185   -1.1123   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -0.8310   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.5751   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.9607   -1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.8689   -0.9141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2695   -2.1209   -1.9600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2742   -2.5510   -3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -3.8552   -3.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -4.1643   -4.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -4.6621   -2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.5094    0.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3165   -1.0906    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -1.9904    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -1.5814    2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -0.2742    3.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.1028    4.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.6455    2.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.8988    3.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    2.8517    3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    0.2307    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -2.5638    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -2.1264    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -3.0391    2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -4.3960    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -5.2745    2.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -4.8693    1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -6.2351    1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -6.7419    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -3.9497    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -2.1145   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -0.3650   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.2667   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -2.8001   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.2095   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.8652   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -3.9592   -5.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -5.2244   -4.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -3.5696   -4.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.6388    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -3.0177    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -2.2761    3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    1.0350    4.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    3.7862    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    2.5266    3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    3.0564    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    0.9179    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -1.0636    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -2.6958    3.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -6.1579    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -7.8285    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -6.5368    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617   -6.3478   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -4.3040    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 11  1  0  0  0  0
  5  2  1  0  0  0  0
 29 21  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  2  3  0  0  0
  3  4  2  0  0  0  0
 12 13  2  0  0  0  0
  3 32  1  0  0  0  0
 21 22  2  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 26 29  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  2  0  0  0  0
  8  9  1  0  0  0  0
 22 23  1  0  0  0  0
  8 10  2  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 23 24  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 20 12  1  0  0  0  0
 26 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
  5 11  1  0  0  0  0
 29 53  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 11 39  1  6  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 20 46  1  0  0  0  0
  5 33  1  1  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])(C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H])[C@]([H])(C(=C([H])[H])C([H])=O)C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-13(11-23)17(12-29-14(2)24)22(15-5-7-18(25)20(9-15)27-3)16-6-8-19(26)21(10-16)28-4/h5-11,17,22,25-26H,1,12H2,2-4H3/t17-/m0/s1

> <INCHI_KEY>
HXCSKFLKZJKRES-KRWDZBQOSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.427

> <EXACT_MASS>
400.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.38870458403396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-methylidene-4-oxobutyl acetate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.660592346666667

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.237867624547695

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.635807608533002

> <JCHEM_PKA_STRONGEST_BASIC>
-4.375676284988661

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
107.10370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-methylidene-4-oxobutyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    3.1185   -1.1123   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -0.8310   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.5751   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.9607   -1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.8689   -0.9141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2695   -2.1209   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -2.5510   -3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -3.8552   -3.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -4.1643   -4.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -4.6621   -2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.5094    0.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3165   -1.0906    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -1.9904    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -1.5814    2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -0.2742    3.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.1028    4.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.6455    2.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.8988    3.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    2.8517    3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    0.2307    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -2.5638    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -2.1264    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -3.0391    2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -4.3960    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -5.2745    2.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -4.8693    1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -6.2351    1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -6.7419    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -3.9497    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -2.1145   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -0.3650   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.2667   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -2.8001   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.2095   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.8652   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -3.9592   -5.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -5.2244   -4.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -3.5696   -4.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.6388    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -3.0177    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -2.2761    3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    1.0350    4.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    3.7862    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    2.5266    3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    3.0564    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    0.9179    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -1.0636    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -2.6958    3.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -6.1579    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -7.8285    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -6.5368    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617   -6.3478   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -4.3040    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 11  1  0
  5  2  1  0
 29 21  1  0
  2  3  1  0
 11 12  1  0
  2  1  2  3
  3  4  2  0
 12 13  2  0
  3 32  1  0
 21 22  2  0
  5  6  1  0
 13 14  1  0
  6  7  1  0
 26 29  2  0
  7  8  1  0
 14 15  2  0
  8  9  1  0
 22 23  1  0
  8 10  2  0
 15 17  1  0
 15 16  1  0
 23 24  2  0
 17 18  1  0
 17 20  2  0
 18 19  1  0
 20 12  1  0
 26 27  1  0
 24 26  1  0
 24 25  1  0
 27 28  1  0
  5 11  1  0
 29 53  1  0
 22 47  1  0
 23 48  1  0
 11 39  1  6
 13 40  1  0
 14 41  1  0
 20 46  1  0
  5 33  1  1
  1 30  1  0
  1 31  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.119  -1.112  -1.726  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.836  -0.831  -1.440  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.397   0.575  -1.647  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.262   0.961  -1.396  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.844  -1.869  -0.914  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.270  -2.121  -1.960  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.274  -2.551  -3.226  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.653  -3.855  -3.301  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.156  -4.164  -4.677  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.612  -4.662  -2.382  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.236  -1.509   0.489  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.317  -1.091   1.493  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.307  -1.990   1.924  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.293  -1.581   2.820  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.289  -0.274   3.286  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.271   0.103   4.161  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.315   0.646   2.883  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.442   1.899   3.426  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.449   2.852   3.062  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.330   0.231   1.986  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.691  -2.564   1.110  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.754  -2.126   1.924  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.615  -3.039   2.532  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.417  -4.396   2.329  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.275  -5.274   2.933  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.373  -4.869   1.528  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.302  -6.235   1.417  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.415  -6.742   0.425  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.505  -3.950   0.934  0.00  0.00           C+0
HETATM   30  H   UNK     0       3.516  -2.115  -1.589  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.818  -0.365  -2.089  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.162   1.267  -2.039  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.414  -2.800  -0.807  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.843  -1.210  -2.159  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.998  -2.865  -1.621  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.374  -3.959  -5.413  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.418  -5.224  -4.738  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.048  -3.570  -4.888  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.412  -0.639   0.319  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.317  -3.018   1.568  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.057  -2.276   3.155  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.071   1.035   4.374  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.677   3.786   3.583  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.453   2.527   3.381  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.475   3.056   1.986  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.562   0.918   1.644  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.914  -1.064   2.097  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.431  -2.696   3.160  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.948  -6.158   2.672  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.540  -7.829   0.391  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.628  -6.537   0.688  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.662  -6.348  -0.566  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.325  -4.304   0.334  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2    5    3    1                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3                                                            
CONECT    5    2    6   11   33                                             
CONECT    6    5    7   34   35                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   36   37   38                                             
CONECT   10    8                                                            
CONECT   11   21   12    5   39                                             
CONECT   12   11   13   20                                                  
CONECT   13   12   14   40                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   42                                                       
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   43   44   45                                             
CONECT   20   17   12   46                                                  
CONECT   21   11   29   22                                                  
CONECT   22   21   23   47                                                  
CONECT   23   22   24   48                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   49                                                       
CONECT   26   29   27   24                                                  
CONECT   27   26   28                                                       
CONECT   28   27   50   51   52                                             
CONECT   29   21   26   53                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   25                                                            
CONECT   50   28                                                            
CONECT   51   28                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

RDKit          3D

53 54  0  0  0  0  0  0  0  0999 V2000
    3.1185   -1.1123   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -0.8310   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.5751   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.9607   -1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.8689   -0.9141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2695   -2.1209   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -2.5510   -3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -3.8552   -3.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -4.1643   -4.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -4.6621   -2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.5094    0.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3165   -1.0906    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -1.9904    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -1.5814    2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -0.2742    3.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.1028    4.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.6455    2.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.8988    3.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    2.8517    3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    0.2307    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -2.5638    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -2.1264    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -3.0391    2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -4.3960    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -5.2745    2.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -4.8693    1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -6.2351    1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -6.7419    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -3.9497    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -2.1145   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -0.3650   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.2667   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -2.8001   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.2095   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.8652   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -3.9592   -5.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -5.2244   -4.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -3.5696   -4.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.6388    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -3.0177    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -2.2761    3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    1.0350    4.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    3.7862    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    2.5266    3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    3.0564    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    0.9179    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -1.0636    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -2.6958    3.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -6.1579    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -7.8285    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -6.5368    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617   -6.3478   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -4.3040    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 11  1  0
  5  2  1  0
 29 21  1  0
  2  3  1  0
 11 12  1  0
  2  1  2  3
  3  4  2  0
 12 13  2  0
  3 32  1  0
 21 22  2  0
  5  6  1  0
 13 14  1  0
  6  7  1  0
 26 29  2  0
  7  8  1  0
 14 15  2  0
  8  9  1  0
 22 23  1  0
  8 10  2  0
 15 17  1  0
 15 16  1  0
 23 24  2  0
 17 18  1  0
 17 20  2  0
 18 19  1  0
 20 12  1  0
 26 27  1  0
 24 26  1  0
 24 25  1  0
 27 28  1  0
  5 11  1  0
 29 53  1  0
 22 47  1  0
 23 48  1  0
 11 39  1  6
 13 40  1  0
 14 41  1  0
 20 46  1  0
  5 33  1  1
  1 30  1  0
  1 31  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₇

Average Mass

400.4270 Da

Monoisotopic Mass

400.15220 Da

IUPAC Name

(2R)-2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-methylidene-4-oxobutyl acetate

Traditional Name

(2R)-2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-methylidene-4-oxobutyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])(C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H])[C@]([H])(C(=C([H])[H])C([H])=O)C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C22H24O7/c1-13(11-23)17(12-29-14(2)24)22(15-5-7-18(25)20(9-15)27-3)16-6-8-19(26)21(10-16)28-4/h5-11,17,22,25-26H,1,12H2,2-4H3/t17-/m0/s1

InChI Key

HXCSKFLKZJKRES-KRWDZBQOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Feroniella lucida	JEOL database	Sriyatep, T., et al. J. Tetrahedron 70, 1458 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Alpha,beta-unsaturated aldehyde
Enal
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.33	ALOGPS
logP	2.66	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.64	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	107.1 m³·mol⁻¹	ChemAxon
Polarizability	41.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32033807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75202443

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sriyatep, T., et al. (2014). Sriyatep, T., et al. J. Tetrahedron 70, 1458 (2014). J. Tetrahedron.

Showing NP-Card for lucidenal (NP0042869)

MOL for NP0042869 (lucidenal)

3D MOL for NP0042869 (lucidenal)

3D SDF for NP0042869 (lucidenal)

3D-SDF for NP0042869 (lucidenal)

PDB for NP0042869 (lucidenal)

3D PDB for NP0042869 (lucidenal)

SMILES for NP0042869 (lucidenal)

INCHI for NP0042869 (lucidenal)

Structure for NP0042869 (lucidenal)

3D Structure for NP0042869 (lucidenal)