NP-MRD: Showing NP-Card for (4e,8e,12r,13s)-12-isopropyl-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione (NP0247828)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 09:48:52 UTC

Updated at

2022-09-07 09:48:52 UTC

NP-MRD ID

NP0247828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4e,8e,12r,13s)-12-isopropyl-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione

Description

Sarcostolide C belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on sarcostolide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119463D          

 50 51  0  0  0  0            999 V2000
   -1.6407    4.6476    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    3.8822    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    3.7427   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    2.9908   -1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    2.9135   -1.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    2.3515   -2.6592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8707    1.3746   -2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.0699   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -0.5136   -1.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1752    0.6213   -1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    1.7320   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    2.8527   -1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.2873   -0.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6319   -2.0612    0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9004   -3.1481   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.1724    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -0.3934    1.1458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5344   -0.3098    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868   -0.8697    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.4739    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    0.1448    3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    1.3741    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784    1.8053    1.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7679    3.3292    1.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2082    5.5094    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    5.0236    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    4.0082    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    4.1604   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    1.8422   -3.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    3.1422   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -0.5129   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -1.1668   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -2.0649   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -2.5890    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -2.7249   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -3.7917   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -3.7845   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -1.7651    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.3676    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -0.7271   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -0.8232    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    0.6235    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -0.9395    4.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    0.5466    3.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    0.5645    4.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    1.8684    3.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    1.4953    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    1.3029    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310    3.8266    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758    3.6092    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
 23 22  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  7  8  2  0  0  0  0
 22 20  2  0  0  0  0
 13 14  1  0  0  0  0
  4  5  2  0  0  0  0
 14 15  1  0  0  0  0
 18 17  1  0  0  0  0
 14 16  1  0  0  0  0
  7  6  1  0  0  0  0
 11 12  2  0  0  0  0
 24 23  1  0  0  0  0
 18 19  2  0  0  0  0
 24  2  1  0  0  0  0
 18 20  1  0  0  0  0
 17 13  1  0  0  0  0
 20 21  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 22 46  1  0  0  0  0
  3 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 13 33  1  6  0  0  0
  8 31  1  0  0  0  0
  9 32  1  6  0  0  0
 14 34  1  1  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -1.6407    4.6476    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    3.8822    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    3.7427   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    2.9908   -1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    2.9135   -1.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    2.3515   -2.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    1.3746   -2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.0699   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -0.5136   -1.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1752    0.6213   -1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    1.7320   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    2.8527   -1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.2873   -0.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6319   -2.0612    0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9004   -3.1481   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.1724    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -0.3934    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.3098    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868   -0.8697    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.4739    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    0.1448    3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    1.3741    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784    1.8053    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    3.3292    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    5.5094    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    5.0236    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    4.0082    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    4.1604   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    1.8422   -3.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    3.1422   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -0.5129   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -1.1668   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -2.0649   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -2.5890    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -2.7249   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -3.7917   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -3.7845   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -1.7651    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.3676    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -0.7271   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -0.8232    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    0.6235    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -0.9395    4.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    0.5466    3.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    0.5645    4.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    1.8684    3.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    1.4953    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    1.3029    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310    3.8266    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758    3.6092    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0
  8  9  1  0
  2  3  2  0
  3  4  1  0
  4  6  1  0
 23 22  1  0
  2  1  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7  8  2  0
 22 20  2  0
 13 14  1  0
  4  5  2  0
 14 15  1  0
 18 17  1  0
 14 16  1  0
  7  6  1  0
 11 12  2  0
 24 23  1  0
 18 19  2  0
 24  2  1  0
 18 20  1  0
 17 13  1  0
 20 21  1  0
 24 49  1  0
 24 50  1  0
 23 47  1  0
 23 48  1  0
 22 46  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 17 41  1  0
 17 42  1  0
 13 33  1  6
  8 31  1  0
  9 32  1  6
 14 34  1  1
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
M  END


  Mrv1652306202119463D          

 50 51  0  0  0  0            999 V2000
   -1.6407    4.6476    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    3.8822    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    3.7427   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    2.9908   -1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    2.9135   -1.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    2.3515   -2.6592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8707    1.3746   -2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.0699   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -0.5136   -1.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1752    0.6213   -1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    1.7320   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    2.8527   -1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.2873   -0.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6319   -2.0612    0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9004   -3.1481   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.1724    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -0.3934    1.1458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5344   -0.3098    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868   -0.8697    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.4739    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    0.1448    3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    1.3741    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784    1.8053    1.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7679    3.3292    1.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2082    5.5094    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    5.0236    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    4.0082    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    4.1604   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    1.8422   -3.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    3.1422   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -0.5129   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -1.1668   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -2.0649   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -2.5890    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -2.7249   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -3.7917   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -3.7845   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -1.7651    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.3676    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -0.7271   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -0.8232    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    0.6235    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -0.9395    4.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    0.5466    3.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    0.5645    4.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    1.8684    3.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    1.4953    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    1.3029    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310    3.8266    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758    3.6092    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
 23 22  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  7  8  2  0  0  0  0
 22 20  2  0  0  0  0
 13 14  1  0  0  0  0
  4  5  2  0  0  0  0
 14 15  1  0  0  0  0
 18 17  1  0  0  0  0
 14 16  1  0  0  0  0
  7  6  1  0  0  0  0
 11 12  2  0  0  0  0
 24 23  1  0  0  0  0
 18 19  2  0  0  0  0
 24  2  1  0  0  0  0
 18 20  1  0  0  0  0
 17 13  1  0  0  0  0
 20 21  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 22 46  1  0  0  0  0
  3 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 13 33  1  6  0  0  0
  8 31  1  0  0  0  0
  9 32  1  6  0  0  0
 14 34  1  1  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C(=O)O[C@@]1([H])[C@]([H])(C([H])([H])C(=O)\C(=C([H])/C([H])([H])C([H])([H])\C(=C([H])/C(=O)C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h7-8,10,12,17,19H,5-6,9,11H2,1-4H3/b13-8-,14-7-/t17-,19-/m1/s1

> <INCHI_KEY>
SLQVZPZHWRKZDO-MMYIAIMPSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.81761756840986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,8Z,12R,13S)-5,9-dimethyl-12-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
4.336770792333334

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.806134827901683

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454270779288546

> <JCHEM_PKA_STRONGEST_BASIC>
-4.314290766173718

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
95.2828

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sarcostolide C

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -1.6407    4.6476    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    3.8822    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    3.7427   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    2.9908   -1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    2.9135   -1.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    2.3515   -2.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    1.3746   -2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.0699   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -0.5136   -1.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1752    0.6213   -1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    1.7320   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    2.8527   -1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.2873   -0.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6319   -2.0612    0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9004   -3.1481   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.1724    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -0.3934    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.3098    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868   -0.8697    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.4739    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    0.1448    3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    1.3741    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784    1.8053    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    3.3292    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    5.5094    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    5.0236    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    4.0082    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    4.1604   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    1.8422   -3.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    3.1422   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -0.5129   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -1.1668   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -2.0649   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -2.5890    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -2.7249   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -3.7917   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -3.7845   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -1.7651    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.3676    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -0.7271   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -0.8232    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    0.6235    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -0.9395    4.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    0.5466    3.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    0.5645    4.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    1.8684    3.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    1.4953    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    1.3029    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310    3.8266    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758    3.6092    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0
  8  9  1  0
  2  3  2  0
  3  4  1  0
  4  6  1  0
 23 22  1  0
  2  1  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7  8  2  0
 22 20  2  0
 13 14  1  0
  4  5  2  0
 14 15  1  0
 18 17  1  0
 14 16  1  0
  7  6  1  0
 11 12  2  0
 24 23  1  0
 18 19  2  0
 24  2  1  0
 18 20  1  0
 17 13  1  0
 20 21  1  0
 24 49  1  0
 24 50  1  0
 23 47  1  0
 23 48  1  0
 22 46  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 17 41  1  0
 17 42  1  0
 13 33  1  6
  8 31  1  0
  9 32  1  6
 14 34  1  1
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 21 43  1  0
 21 44  1  0
 21 45  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      -1.641   4.648   1.779  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.451   3.882   0.766  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.996   3.743  -0.495  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.694   2.991  -1.583  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.921   2.914  -1.625  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.837   2.352  -2.659  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.871   1.375  -2.101  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.986   0.070  -1.857  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.304  -0.514  -1.418  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.175   0.621  -1.365  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.512   1.732  -1.781  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.981   2.853  -1.857  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.297  -1.287  -0.076  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.632  -2.061   0.197  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.900  -3.148  -0.850  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.869  -1.172   0.345  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.045  -0.393   1.146  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.534  -0.310   1.456  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.387  -0.870   0.770  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.930   0.474   2.675  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.193   0.145   3.940  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.930   1.374   2.653  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.778   1.805   1.484  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.768   3.329   1.280  0.00  0.00           C+0
HETATM   25  H   UNK     0      -2.208   5.509   2.145  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.701   5.024   1.361  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.389   4.008   2.631  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.034   4.160  -0.780  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.506   1.842  -3.364  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.336   3.142  -3.228  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.886  -0.513  -2.006  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.662  -1.167  -2.221  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.475  -2.065  -0.161  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.501  -2.589   1.152  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.178  -2.725  -1.820  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.726  -3.792  -0.528  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.020  -3.785  -0.990  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.719  -1.765   0.704  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.707  -0.368   1.068  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.168  -0.727  -0.608  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.427  -0.823   2.037  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.342   0.624   1.024  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.139  -0.940   4.083  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.175   0.547   3.909  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.687   0.565   4.823  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.191   1.868   3.589  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.809   1.495   1.696  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.490   1.303   0.558  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.031   3.827   2.223  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.576   3.609   0.594  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1   24                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7   29   30                                             
CONECT    7   11    8    6                                                  
CONECT    8    9    7   31                                                  
CONECT    9   13    8   10   32                                             
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11                                                            
CONECT   13    9   14   17   33                                             
CONECT   14   13   15   16   34                                             
CONECT   15   14   35   36   37                                             
CONECT   16   14   38   39   40                                             
CONECT   17   18   13   41   42                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   22   18   21                                                  
CONECT   21   20   43   44   45                                             
CONECT   22   23   20   46                                                  
CONECT   23   22   24   47   48                                             
CONECT   24   23    2   49   50                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

RDKit          3D

50 51  0  0  0  0  0  0  0  0999 V2000
   -1.6407    4.6476    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    3.8822    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    3.7427   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    2.9908   -1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    2.9135   -1.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    2.3515   -2.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    1.3746   -2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.0699   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -0.5136   -1.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1752    0.6213   -1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    1.7320   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    2.8527   -1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.2873   -0.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6319   -2.0612    0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9004   -3.1481   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.1724    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -0.3934    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.3098    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868   -0.8697    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.4739    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    0.1448    3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    1.3741    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784    1.8053    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    3.3292    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    5.5094    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    5.0236    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    4.0082    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    4.1604   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    1.8422   -3.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    3.1422   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -0.5129   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -1.1668   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -2.0649   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -2.5890    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -2.7249   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -3.7917   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -3.7845   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -1.7651    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.3676    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -0.7271   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -0.8232    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    0.6235    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -0.9395    4.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    0.5466    3.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    0.5645    4.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    1.8684    3.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    1.4953    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    1.3029    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310    3.8266    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758    3.6092    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0
  8  9  1  0
  2  3  2  0
  3  4  1  0
  4  6  1  0
 23 22  1  0
  2  1  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7  8  2  0
 22 20  2  0
 13 14  1  0
  4  5  2  0
 14 15  1  0
 18 17  1  0
 14 16  1  0
  7  6  1  0
 11 12  2  0
 24 23  1  0
 18 19  2  0
 24  2  1  0
 18 20  1  0
 17 13  1  0
 20 21  1  0
 24 49  1  0
 24 50  1  0
 23 47  1  0
 23 48  1  0
 22 46  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 17 41  1  0
 17 42  1  0
 13 33  1  6
  8 31  1  0
  9 32  1  6
 14 34  1  1
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₄

Average Mass

330.4240 Da

Monoisotopic Mass

330.18311 Da

IUPAC Name

(4Z,8Z,12R,13S)-5,9-dimethyl-12-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione

Traditional Name

sarcostolide C

CAS Registry Number

Not Available

SMILES

[H]C1=C2C(=O)O[C@@]1([H])[C@]([H])(C([H])([H])C(=O)\C(=C([H])/C([H])([H])C([H])([H])\C(=C([H])/C(=O)C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H26O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h7-8,10,12,17,19H,5-6,9,11H2,1-4H3/b13-8-,14-7-/t17-,19-/m1/s1

InChI Key

SLQVZPZHWRKZDO-MMYIAIMPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpenoid
Diterpene lactone
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.61	ALOGPS
logP	4.34	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.28 m³·mol⁻¹	ChemAxon
Polarizability	35.82 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

58131534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102394817

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4e,8e,12r,13s)-12-isopropyl-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione (NP0247828)

MOL for NP0247828 ((4e,8e,12r,13s)-12-isopropyl-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione)

3D MOL for NP0247828 ((4e,8e,12r,13s)-12-isopropyl-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione)

3D SDF for NP0247828 ((4e,8e,12r,13s)-12-isopropyl-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione)

3D-SDF for NP0247828 ((4e,8e,12r,13s)-12-isopropyl-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione)

PDB for NP0247828 ((4e,8e,12r,13s)-12-isopropyl-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione)

3D PDB for NP0247828 ((4e,8e,12r,13s)-12-isopropyl-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione)

SMILES for NP0247828 ((4e,8e,12r,13s)-12-isopropyl-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione)

INCHI for NP0247828 ((4e,8e,12r,13s)-12-isopropyl-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione)

Structure for NP0247828 ((4e,8e,12r,13s)-12-isopropyl-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione)

3D Structure for NP0247828 ((4e,8e,12r,13s)-12-isopropyl-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione)