NP-MRD: Showing NP-Card for sauchinone (NP0029212)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 20:53:58 UTC

Updated at

2021-06-29 23:56:26 UTC

NP-MRD ID

NP0029212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sauchinone

Provided By

JEOL Database JEOL Logo

Description

sauchinone is found in Saururus chinensis. sauchinone was first documented in 2000 (Sung, S. H., et al.). Based on a literature review very few articles have been published on sauchinone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122533D          

 46 51  0  0  0  0            999 V2000
    0.7877   -0.3177   -2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.1617   -1.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3575   -0.8387   -0.9639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5860   -0.2029   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -2.1282   -0.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2663   -1.8546    1.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1782   -3.1565    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -4.2344    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -3.0991    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -1.9240    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.8115    3.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.4940    3.3744 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8320   -0.0097    2.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -0.6358    2.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6674    0.0749    3.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    1.1723    2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    2.0615    3.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    3.2005    3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    3.4666    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    2.6008    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    1.4019    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    0.4123    0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9470   -0.9148    0.9242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7409    4.6490    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    5.0922    2.7317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6773    4.1779    3.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -0.4381   -3.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    0.4176   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -1.2743   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.1046   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -1.1232   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -0.8965   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.7038   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    0.0618    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -2.7071   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -2.7668   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -1.4126    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -4.0252    3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    0.1826    4.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.5224    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    1.8688    4.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    2.8697   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    0.8847   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -1.4279    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    5.2142    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    6.0646    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  1  0  0  0
  6 23  1  0  0  0  0
 16 17  2  0  0  0  0
 21 20  2  0  0  0  0
 20 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
 23 22  1  0  0  0  0
  2 22  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
  7  8  2  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
 23 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 10  1  0  0  0  0
 22 43  1  6  0  0  0
 10  9  2  0  0  0  0
  2  1  1  0  0  0  0
  9  7  1  0  0  0  0
  3  4  1  0  0  0  0
 16 21  1  0  0  0  0
  6 37  1  1  0  0  0
 22 21  1  0  0  0  0
 23 44  1  6  0  0  0
 16 15  1  0  0  0  0
 13 12  1  0  0  0  0
 11 12  1  0  0  0  0
  2 30  1  6  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  3 31  1  6  0  0  0
  9 38  1  0  0  0  0
 20 42  1  0  0  0  0
 17 41  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
M  END

     RDKit          3D

 46 51  0  0  0  0  0  0  0  0999 V2000
    0.7877   -0.3177   -2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.1617   -1.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3575   -0.8387   -0.9639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5860   -0.2029   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -2.1282   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.8546    1.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1782   -3.1565    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -4.2344    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -3.0991    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -1.9240    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.8115    3.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.4940    3.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.0097    2.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -0.6358    2.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6674    0.0749    3.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    1.1723    2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    2.0615    3.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    3.2005    3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    3.4666    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    2.6008    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    1.4019    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    0.4123    0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9470   -0.9148    0.9242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7409    4.6490    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    5.0922    2.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    4.1779    3.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -0.4381   -3.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    0.4176   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -1.2743   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.1046   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -1.1232   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -0.8965   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.7038   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    0.0618    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -2.7071   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -2.7668   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -1.4126    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -4.0252    3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    0.1826    4.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.5224    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    1.8688    4.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    2.8697   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    0.8847   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -1.4279    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    5.2142    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    6.0646    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  1
  6 23  1  0
 16 17  2  0
 21 20  2  0
 20 19  1  0
 18 17  1  0
 18 19  2  0
  2  3  1  0
  6  5  1  0
  5  3  1  0
 23 22  1  0
  2 22  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 18  1  0
  7  8  2  0
  6  7  1  0
 10 11  1  0
 23 14  1  0
 14 13  1  0
 14 10  1  0
 22 43  1  6
 10  9  2  0
  2  1  1  0
  9  7  1  0
  3  4  1  0
 16 21  1  0
  6 37  1  1
 22 21  1  0
 23 44  1  6
 16 15  1  0
 13 12  1  0
 11 12  1  0
  2 30  1  6
  5 35  1  0
  5 36  1  0
  3 31  1  6
  9 38  1  0
 20 42  1  0
 17 41  1  0
 25 45  1  0
 25 46  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
 12 39  1  0
 12 40  1  0
M  END


  Mrv1652306192122533D          

 46 51  0  0  0  0            999 V2000
    0.7877   -0.3177   -2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.1617   -1.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3575   -0.8387   -0.9639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5860   -0.2029   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -2.1282   -0.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2663   -1.8546    1.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1782   -3.1565    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -4.2344    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -3.0991    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -1.9240    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.8115    3.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.4940    3.3744 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8320   -0.0097    2.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -0.6358    2.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6674    0.0749    3.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    1.1723    2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    2.0615    3.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    3.2005    3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    3.4666    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    2.6008    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    1.4019    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    0.4123    0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9470   -0.9148    0.9242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7409    4.6490    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    5.0922    2.7317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6773    4.1779    3.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -0.4381   -3.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    0.4176   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -1.2743   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.1046   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -1.1232   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -0.8965   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.7038   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    0.0618    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -2.7071   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -2.7668   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -1.4126    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -4.0252    3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    0.1826    4.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.5224    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    1.8688    4.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    2.8697   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    0.8847   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -1.4279    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    5.2142    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    6.0646    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  1  0  0  0
  6 23  1  0  0  0  0
 16 17  2  0  0  0  0
 21 20  2  0  0  0  0
 20 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
 23 22  1  0  0  0  0
  2 22  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
  7  8  2  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
 23 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 10  1  0  0  0  0
 22 43  1  6  0  0  0
 10  9  2  0  0  0  0
  2  1  1  0  0  0  0
  9  7  1  0  0  0  0
  3  4  1  0  0  0  0
 16 21  1  0  0  0  0
  6 37  1  1  0  0  0
 22 21  1  0  0  0  0
 23 44  1  6  0  0  0
 16 15  1  0  0  0  0
 13 12  1  0  0  0  0
 11 12  1  0  0  0  0
  2 30  1  6  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  3 31  1  6  0  0  0
  9 38  1  0  0  0  0
 20 42  1  0  0  0  0
 17 41  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2OC([H])([H])O[C@]22OC3=C([H])C4=C(OC([H])([H])O4)C([H])=C3[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C1=O)[C@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m1/s1

> <INCHI_KEY>
GMTJIWUFFXGFHH-WPAOEJHSSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.374

> <EXACT_MASS>
356.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48111986456331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.0^{1,19}.0^{3,11}.0^{5,9}.0^{16,23}]tricosa-3,5(9),10,18-tetraen-17-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.2872259699999997

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.72299340494326

> <JCHEM_PKA_STRONGEST_BASIC>
-4.194427694852845

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
90.7694

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.0^{1,19}.0^{3,11}.0^{5,9}.0^{16,23}]tricosa-3,5(9),10,18-tetraen-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 51  0  0  0  0  0  0  0  0999 V2000
    0.7877   -0.3177   -2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.1617   -1.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3575   -0.8387   -0.9639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5860   -0.2029   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -2.1282   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.8546    1.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1782   -3.1565    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -4.2344    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -3.0991    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -1.9240    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.8115    3.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.4940    3.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.0097    2.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -0.6358    2.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6674    0.0749    3.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    1.1723    2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    2.0615    3.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    3.2005    3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    3.4666    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    2.6008    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    1.4019    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    0.4123    0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9470   -0.9148    0.9242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7409    4.6490    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    5.0922    2.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    4.1779    3.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -0.4381   -3.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    0.4176   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -1.2743   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.1046   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -1.1232   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -0.8965   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.7038   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    0.0618    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -2.7071   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -2.7668   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -1.4126    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -4.0252    3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    0.1826    4.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.5224    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    1.8688    4.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    2.8697   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    0.8847   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -1.4279    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    5.2142    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    6.0646    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  1
  6 23  1  0
 16 17  2  0
 21 20  2  0
 20 19  1  0
 18 17  1  0
 18 19  2  0
  2  3  1  0
  6  5  1  0
  5  3  1  0
 23 22  1  0
  2 22  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 18  1  0
  7  8  2  0
  6  7  1  0
 10 11  1  0
 23 14  1  0
 14 13  1  0
 14 10  1  0
 22 43  1  6
 10  9  2  0
  2  1  1  0
  9  7  1  0
  3  4  1  0
 16 21  1  0
  6 37  1  1
 22 21  1  0
 23 44  1  6
 16 15  1  0
 13 12  1  0
 11 12  1  0
  2 30  1  6
  5 35  1  0
  5 36  1  0
  3 31  1  6
  9 38  1  0
 20 42  1  0
 17 41  1  0
 25 45  1  0
 25 46  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
 12 39  1  0
 12 40  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.788  -0.318  -2.200  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.181   0.162  -1.101  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.357  -0.839  -0.964  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.586  -0.203  -0.302  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.944  -2.128  -0.241  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.266  -1.855   1.102  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.178  -3.156   1.779  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.377  -4.234   1.583  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.306  -3.099   2.744  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.904  -1.924   2.968  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.059  -1.812   3.717  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.513  -0.494   3.374  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.832  -0.010   2.213  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.557  -0.636   2.295  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.667   0.075   3.156  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.069   1.172   2.596  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.498   2.062   3.517  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.092   3.200   3.027  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.130   3.467   1.682  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.591   2.601   0.752  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.006   1.402   1.202  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.607   0.412   0.223  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.947  -0.915   0.924  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.741   4.649   1.404  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.091   5.092   2.732  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.677   4.178   3.768  0.00  0.00           O+0
HETATM   27  H   UNK     0       0.260  -0.438  -3.152  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.584   0.418  -2.359  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.258  -1.274  -1.956  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.588   1.105  -1.482  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.682  -1.123  -1.975  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.434  -0.897  -0.330  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.888   0.704  -0.837  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.416   0.062   0.744  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.266  -2.707  -0.882  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.825  -2.767  -0.094  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.006  -1.413   1.781  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.628  -4.025   3.202  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.328   0.183   4.217  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.588  -0.522   3.173  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.457   1.869   4.583  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.628   2.870  -0.297  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.562   0.885  -0.053  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.699  -1.428   0.305  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.179   5.214   2.785  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.619   6.065   2.913  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3   22    1   30                                             
CONECT    3    2    5    4   31                                             
CONECT    4    3   32   33   34                                             
CONECT    5    6    3   35   36                                             
CONECT    6   23    5    7   37                                             
CONECT    7    8    6    9                                                  
CONECT    8    7                                                            
CONECT    9   10    7   38                                                  
CONECT   10   11   14    9                                                  
CONECT   11   10   12                                                       
CONECT   12   13   11   39   40                                             
CONECT   13   14   12                                                       
CONECT   14   15   23   13   10                                             
CONECT   15   14   16                                                       
CONECT   16   17   21   15                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   19   26                                                  
CONECT   19   20   18   24                                                  
CONECT   20   21   19   42                                                  
CONECT   21   20   16   22                                                  
CONECT   22   23    2   43   21                                             
CONECT   23    6   22   14   44                                             
CONECT   24   19   25                                                       
CONECT   25   24   26   45   46                                             
CONECT   26   25   18                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    9                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   17                                                            
CONECT   42   20                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   25                                                            
CONECT   46   25                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

RDKit          3D

46 51  0  0  0  0  0  0  0  0999 V2000
    0.7877   -0.3177   -2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.1617   -1.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3575   -0.8387   -0.9639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5860   -0.2029   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -2.1282   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.8546    1.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1782   -3.1565    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -4.2344    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -3.0991    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -1.9240    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.8115    3.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.4940    3.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.0097    2.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -0.6358    2.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6674    0.0749    3.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    1.1723    2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    2.0615    3.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    3.2005    3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    3.4666    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    2.6008    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    1.4019    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    0.4123    0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9470   -0.9148    0.9242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7409    4.6490    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    5.0922    2.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    4.1779    3.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -0.4381   -3.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    0.4176   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -1.2743   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.1046   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -1.1232   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -0.8965   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.7038   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    0.0618    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -2.7071   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -2.7668   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -1.4126    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -4.0252    3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    0.1826    4.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.5224    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    1.8688    4.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    2.8697   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    0.8847   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -1.4279    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    5.2142    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    6.0646    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  1
  6 23  1  0
 16 17  2  0
 21 20  2  0
 20 19  1  0
 18 17  1  0
 18 19  2  0
  2  3  1  0
  6  5  1  0
  5  3  1  0
 23 22  1  0
  2 22  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 18  1  0
  7  8  2  0
  6  7  1  0
 10 11  1  0
 23 14  1  0
 14 13  1  0
 14 10  1  0
 22 43  1  6
 10  9  2  0
  2  1  1  0
  9  7  1  0
  3  4  1  0
 16 21  1  0
  6 37  1  1
 22 21  1  0
 23 44  1  6
 16 15  1  0
 13 12  1  0
 11 12  1  0
  2 30  1  6
  5 35  1  0
  5 36  1  0
  3 31  1  6
  9 38  1  0
 20 42  1  0
 17 41  1  0
 25 45  1  0
 25 46  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
 12 39  1  0
 12 40  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₆

Average Mass

356.3740 Da

Monoisotopic Mass

356.12599 Da

IUPAC Name

(1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.0^{1,19}.0^{3,11}.0^{5,9}.0^{16,23}]tricosa-3,5(9),10,18-tetraen-17-one

Traditional Name

(1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.0^{1,19}.0^{3,11}.0^{5,9}.0^{16,23}]tricosa-3,5(9),10,18-tetraen-17-one

CAS Registry Number

Not Available

SMILES

[H]C1=C2OC([H])([H])O[C@]22OC3=C([H])C4=C(OC([H])([H])O4)C([H])=C3[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C1=O)[C@]23[H]

InChI Identifier

InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m1/s1

InChI Key

GMTJIWUFFXGFHH-WPAOEJHSSA-N

Experimental Spectra

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

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
Saururus chinensis	JEOL database	Sung, S. H., et al, J. Nat. Prod. 63, 1019 (2000)

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
Benzodioxole
Cyclohexenone
Ketal
Benzenoid
Vinylogous ester
Meta-dioxolane
Ketone
Oxacycle
Acetal
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aldehyde
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	2.73	ALOGPS
logP	3.29	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	16.72	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	90.77 m³·mol⁻¹	ChemAxon
Polarizability	36.48 Å³	ChemAxon
Number of Rings	6	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

9900517

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11725801

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sung, S. H., et al. (2000). Sung, S. H., et al, J. Nat. Prod. 63, 1019 (2000). J. Nat. Prod..

Showing NP-Card for sauchinone (NP0029212)

MOL for NP0029212 (sauchinone)

3D MOL for NP0029212 (sauchinone)

3D SDF for NP0029212 (sauchinone)

3D-SDF for NP0029212 (sauchinone)

PDB for NP0029212 (sauchinone)

3D PDB for NP0029212 (sauchinone)

SMILES for NP0029212 (sauchinone)

INCHI for NP0029212 (sauchinone)

Structure for NP0029212 (sauchinone)

3D Structure for NP0029212 (sauchinone)