NP-MRD: Showing NP-Card for empetriferdinan A (NP0036996)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 20:01:34 UTC

Updated at

2021-06-30 00:08:57 UTC

NP-MRD ID

NP0036996

Secondary Accession Numbers

None

Natural Product Identification

Common Name

empetriferdinan A

Provided By

JEOL Database JEOL Logo

Description

Empetriferdinan A belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. empetriferdinan A is found in Hypericum empetrifolium. empetriferdinan A was first documented in 2012 (Schmidt, S., et al.). Based on a literature review very few articles have been published on Empetriferdinan A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122013D          

 52 54  0  0  0  0            999 V2000
    3.9955    0.1254    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    1.4317    0.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8894    2.3702    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    1.1454   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    0.7598   -1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    1.4263   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.9239   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    2.1086   -3.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    2.2657   -2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.0682   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    2.3975   -2.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    1.5186   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.2171   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    0.6598    0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.7506    1.8491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2071    2.1775    2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -0.2576    2.9759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0993   -0.4950    3.9053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3263   -0.9676    3.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7487   -0.0180    1.9807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4587    1.2205    2.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -0.7693    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    0.3059    1.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7530    1.2685   -0.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1545   -0.5729    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    0.3094    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   -0.3773    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    1.9515    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    1.9131    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    2.6329    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    3.2971    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.6151   -2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.6677   -3.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    2.7448   -3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    2.9375    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    2.3054    3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    2.4308    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.2155    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    0.0750    3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.4115    4.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -1.2577    4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590   -1.1116    3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -1.9607    2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    1.9117    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.7746    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    0.9256    3.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -1.6464    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -1.1216    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.1266    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6528    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    2.2319    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.8309   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 24  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
  4  5  2  0  0  0  0
 13  6  2  0  0  0  0
  2  3  1  0  0  0  0
  9  7  2  0  0  0  0
 15 16  1  1  0  0  0
 23 15  1  0  0  0  0
  7  6  1  0  0  0  0
 12 10  2  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 13 14  1  0  0  0  0
 23 20  1  0  0  0  0
 15 17  1  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
  6  4  1  0  0  0  0
 20 21  1  1  0  0  0
  4  2  1  0  0  0  0
 20 22  1  0  0  0  0
  2  1  1  0  0  0  0
 23 50  1  6  0  0  0
  9 33  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
  2 28  1  1  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 11 34  1  0  0  0  0
  8 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.9955    0.1254    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    1.4317    0.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8894    2.3702    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    1.1454   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    0.7598   -1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    1.4263   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.9239   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    2.1086   -3.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    2.2657   -2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.0682   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    2.3975   -2.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    1.5186   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.2171   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    0.6598    0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.7506    1.8491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2071    2.1775    2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -0.2576    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -0.4950    3.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -0.9676    3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.0180    1.9807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4587    1.2205    2.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -0.7693    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    0.3059    1.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7530    1.2685   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.5729    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    0.3094    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   -0.3773    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    1.9515    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    1.9131    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    2.6329    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    3.2971    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.6151   -2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.6677   -3.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    2.7448   -3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    2.9375    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    2.3054    3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    2.4308    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.2155    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    0.0750    3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.4115    4.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -1.2577    4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590   -1.1116    3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -1.9607    2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    1.9117    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.7746    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    0.9256    3.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -1.6464    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -1.1216    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.1266    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6528    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    2.2319    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.8309   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 24  1  0
 10 11  1  0
 14 15  1  0
  7  8  1  0
 23 24  1  0
  4  5  2  0
 13  6  2  0
  2  3  1  0
  9  7  2  0
 15 16  1  1
 23 15  1  0
  7  6  1  0
 12 10  2  0
 12 13  1  0
 10  9  1  0
 13 14  1  0
 23 20  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6  4  1  0
 20 21  1  1
  4  2  1  0
 20 22  1  0
  2  1  1  0
 23 50  1  6
  9 33  1  0
 24 51  1  0
 24 52  1  0
  2 28  1  1
  1 25  1  0
  1 26  1  0
  1 27  1  0
 11 34  1  0
  8 32  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
M  END


  Mrv1652306202122013D          

 52 54  0  0  0  0            999 V2000
    3.9955    0.1254    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    1.4317    0.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8894    2.3702    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    1.1454   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    0.7598   -1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    1.4263   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.9239   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    2.1086   -3.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    2.2657   -2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.0682   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    2.3975   -2.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    1.5186   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.2171   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    0.6598    0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.7506    1.8491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2071    2.1775    2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -0.2576    2.9759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0993   -0.4950    3.9053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3263   -0.9676    3.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7487   -0.0180    1.9807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4587    1.2205    2.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -0.7693    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    0.3059    1.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7530    1.2685   -0.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1545   -0.5729    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    0.3094    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   -0.3773    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    1.9515    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    1.9131    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    2.6329    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    3.2971    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.6151   -2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.6677   -3.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    2.7448   -3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    2.9375    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    2.3054    3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    2.4308    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.2155    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    0.0750    3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.4115    4.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -1.2577    4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590   -1.1116    3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -1.9607    2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    1.9117    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.7746    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    0.9256    3.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -1.6464    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -1.1216    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.1266    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6528    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    2.2319    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.8309   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 24  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
  4  5  2  0  0  0  0
 13  6  2  0  0  0  0
  2  3  1  0  0  0  0
  9  7  2  0  0  0  0
 15 16  1  1  0  0  0
 23 15  1  0  0  0  0
  7  6  1  0  0  0  0
 12 10  2  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 13 14  1  0  0  0  0
 23 20  1  0  0  0  0
 15 17  1  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
  6  4  1  0  0  0  0
 20 21  1  1  0  0  0
  4  2  1  0  0  0  0
 20 22  1  0  0  0  0
  2  1  1  0  0  0  0
 23 50  1  6  0  0  0
  9 33  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
  2 28  1  1  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 11 34  1  0  0  0  0
  8 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036996

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])C2([H])[H])=C1C(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-11(2)17(23)16-14(22)10-13(21)12-9-15-19(3,4)7-6-8-20(15,5)24-18(12)16/h10-11,15,21-22H,6-9H2,1-5H3/t15-,20-/m1/s1

> <INCHI_KEY>
TXBJAQRFHBPTNC-FOIQADDNSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.323294051961824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4aR,9aR)-6,8-dihydroxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-5-yl]-2-methylpropan-1-one

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.2966266153333335

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.236946452217051

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.18779575671827

> <JCHEM_PKA_STRONGEST_BASIC>
-4.612425100143999

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
93.87290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(8aR,10aR)-1,3-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-4-yl]-2-methylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.9955    0.1254    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    1.4317    0.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8894    2.3702    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    1.1454   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    0.7598   -1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    1.4263   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.9239   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    2.1086   -3.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    2.2657   -2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.0682   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    2.3975   -2.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    1.5186   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.2171   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    0.6598    0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.7506    1.8491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2071    2.1775    2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -0.2576    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -0.4950    3.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -0.9676    3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.0180    1.9807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4587    1.2205    2.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -0.7693    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    0.3059    1.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7530    1.2685   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.5729    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    0.3094    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   -0.3773    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    1.9515    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    1.9131    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    2.6329    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    3.2971    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.6151   -2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.6677   -3.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    2.7448   -3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    2.9375    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    2.3054    3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    2.4308    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.2155    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    0.0750    3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.4115    4.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -1.2577    4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590   -1.1116    3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -1.9607    2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    1.9117    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.7746    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    0.9256    3.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -1.6464    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -1.1216    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.1266    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6528    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    2.2319    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.8309   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 24  1  0
 10 11  1  0
 14 15  1  0
  7  8  1  0
 23 24  1  0
  4  5  2  0
 13  6  2  0
  2  3  1  0
  9  7  2  0
 15 16  1  1
 23 15  1  0
  7  6  1  0
 12 10  2  0
 12 13  1  0
 10  9  1  0
 13 14  1  0
 23 20  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6  4  1  0
 20 21  1  1
  4  2  1  0
 20 22  1  0
  2  1  1  0
 23 50  1  6
  9 33  1  0
 24 51  1  0
 24 52  1  0
  2 28  1  1
  1 25  1  0
  1 26  1  0
  1 27  1  0
 11 34  1  0
  8 32  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.995   0.125   1.630  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.683   1.432   0.908  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.889   2.370   0.946  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.317   1.145  -0.544  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.159   0.760  -1.361  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.944   1.426  -1.055  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.828   1.924  -2.365  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.906   2.109  -3.193  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.590   2.266  -2.897  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.554   2.068  -2.134  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.780   2.397  -2.642  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.484   1.519  -0.846  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.777   1.217  -0.299  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.911   0.660   0.947  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.220   0.751   1.849  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.207   2.178   2.433  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.085  -0.258   2.976  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.099  -0.495   3.905  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.326  -0.968   3.131  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.749  -0.018   1.981  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.459   1.220   2.559  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.804  -0.769   1.130  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.498   0.306   1.097  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.753   1.268  -0.069  0.00  0.00           C+0
HETATM   25  H   UNK     0       3.155  -0.573   1.575  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.214   0.309   2.687  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.863  -0.377   1.187  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.865   1.952   1.413  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.772   1.913   0.486  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.144   2.633   1.978  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.677   3.297   0.402  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.667   1.615  -2.807  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.540   2.668  -3.904  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.664   2.745  -3.543  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.457   2.938   1.687  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.877   2.305   3.282  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.801   2.431   2.783  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.391  -1.216   2.533  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.954   0.075   3.558  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.333   0.412   4.473  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.827  -1.258   4.644  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.159  -1.112   3.832  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.103  -1.961   2.718  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.778   1.912   1.773  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.844   1.775   3.267  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.364   0.926   3.105  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.369  -1.646   0.638  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.634  -1.122   1.754  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.232  -0.127   0.354  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.227  -0.653   0.620  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.139   2.232   0.281  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.501   0.831  -0.739  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    4    1   28                                             
CONECT    3    2   29   30   31                                             
CONECT    4    5    6    2                                                  
CONECT    5    4                                                            
CONECT    6   13    7    4                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7   32                                                       
CONECT    9    7   10   33                                                  
CONECT   10   11   12    9                                                  
CONECT   11   10   34                                                       
CONECT   12   24   10   13                                                  
CONECT   13    6   12   14                                                  
CONECT   14   15   13                                                       
CONECT   15   14   16   23   17                                             
CONECT   16   15   35   36   37                                             
CONECT   17   15   18   38   39                                             
CONECT   18   17   19   40   41                                             
CONECT   19   18   20   42   43                                             
CONECT   20   23   19   21   22                                             
CONECT   21   20   44   45   46                                             
CONECT   22   20   47   48   49                                             
CONECT   23   24   15   20   50                                             
CONECT   24   12   23   51   52                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   11                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
    3.9955    0.1254    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    1.4317    0.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8894    2.3702    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    1.1454   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    0.7598   -1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    1.4263   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.9239   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    2.1086   -3.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    2.2657   -2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.0682   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    2.3975   -2.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    1.5186   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.2171   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    0.6598    0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.7506    1.8491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2071    2.1775    2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -0.2576    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -0.4950    3.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -0.9676    3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.0180    1.9807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4587    1.2205    2.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -0.7693    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    0.3059    1.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7530    1.2685   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.5729    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    0.3094    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   -0.3773    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    1.9515    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    1.9131    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    2.6329    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    3.2971    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.6151   -2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.6677   -3.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    2.7448   -3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    2.9375    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    2.3054    3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    2.4308    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.2155    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    0.0750    3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.4115    4.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -1.2577    4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590   -1.1116    3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -1.9607    2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    1.9117    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.7746    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    0.9256    3.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -1.6464    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -1.1216    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.1266    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6528    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    2.2319    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.8309   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 24  1  0
 10 11  1  0
 14 15  1  0
  7  8  1  0
 23 24  1  0
  4  5  2  0
 13  6  2  0
  2  3  1  0
  9  7  2  0
 15 16  1  1
 23 15  1  0
  7  6  1  0
 12 10  2  0
 12 13  1  0
 10  9  1  0
 13 14  1  0
 23 20  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6  4  1  0
 20 21  1  1
  4  2  1  0
 20 22  1  0
  2  1  1  0
 23 50  1  6
  9 33  1  0
 24 51  1  0
 24 52  1  0
  2 28  1  1
  1 25  1  0
  1 26  1  0
  1 27  1  0
 11 34  1  0
  8 32  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₄

Average Mass

332.4400 Da

Monoisotopic Mass

332.19876 Da

IUPAC Name

1-[(4aR,9aR)-6,8-dihydroxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-5-yl]-2-methylpropan-1-one

Traditional Name

1-[(8aR,10aR)-1,3-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-4-yl]-2-methylpropan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])C2([H])[H])=C1C(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H28O4/c1-11(2)17(23)16-14(22)10-13(21)12-9-15-19(3,4)7-6-8-20(15,5)24-18(12)16/h10-11,15,21-22H,6-9H2,1-5H3/t15-,20-/m1/s1

InChI Key

TXBJAQRFHBPTNC-FOIQADDNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Hypericum empetrifolium	JEOL database	Schmidt, S., et al, J. Nat. Prod. 75, 1697 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Vinylogous acid
Ketone
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.52	ALOGPS
logP	5.3	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.87 m³·mol⁻¹	ChemAxon
Polarizability	37.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

28662204

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71454811

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Schmidt, S., et al. (2012). Schmidt, S., et al, J. Nat. Prod. 75, 1697 (2012). J. Nat. Prod..

Showing NP-Card for empetriferdinan A (NP0036996)

MOL for NP0036996 (empetriferdinan A)

3D MOL for NP0036996 (empetriferdinan A)

3D SDF for NP0036996 (empetriferdinan A)

3D-SDF for NP0036996 (empetriferdinan A)

PDB for NP0036996 (empetriferdinan A)

3D PDB for NP0036996 (empetriferdinan A)

SMILES for NP0036996 (empetriferdinan A)

INCHI for NP0036996 (empetriferdinan A)

Structure for NP0036996 (empetriferdinan A)

3D Structure for NP0036996 (empetriferdinan A)