NP-MRD: Showing NP-Card for spongia-13(16),14-dien-3-one (NP0032334)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 23:09:35 UTC

Updated at

2021-06-30 00:01:26 UTC

NP-MRD ID

NP0032334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spongia-13(16),14-dien-3-one

Provided By

JEOL Database JEOL Logo

Description

CHEMBL506381 belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. spongia-13(16),14-dien-3-one is found in Glossodoris atromarginata. spongia-13(16),14-dien-3-one was first documented in 2006 (Somerville, M. J., et al.). Based on a literature review very few articles have been published on CHEMBL506381.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101093D          

 50 53  0  0  0  0            999 V2000
   -0.1225    2.5723   -2.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.7319   -2.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5219    2.6999   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    0.7315   -3.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.9533   -4.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.5107   -3.4353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6548   -1.2189   -2.0972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1327   -0.3070   -0.9461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3374    0.0558   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    0.9343   -0.8663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7950    1.8207    0.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9088    1.0386    1.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0048   -0.2116    1.7323 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4644    0.2353    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.0828    2.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.7444    4.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -1.8604    4.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -2.9283    4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -2.5089    2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -3.3135    1.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4965   -2.4435    0.5179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2603   -1.0839    0.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3929    3.1876   -3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    3.2524   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.9665   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    2.1724   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    3.5175   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    3.1681   -2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -0.2350   -3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -1.1958   -4.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.6441   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -2.0657   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -0.6839   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.0324   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    0.0890   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    0.4981   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.2823    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.6479    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    0.7409    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    1.7156    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    0.7216    2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -0.6090    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    0.9622    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    0.1934    4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -3.8973    4.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -4.0890    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -3.8251    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -2.2779    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -3.0288   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.3675    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
 22 21  1  0  0  0  0
 13 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 15  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  4  2  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 12  1  0  0  0  0
  4  5  2  0  0  0  0
 12 13  1  0  0  0  0
  8  9  1  6  0  0  0
 22 13  1  0  0  0  0
  2  1  1  6  0  0  0
  2 10  1  0  0  0  0
 13 14  1  1  0  0  0
  8  7  1  0  0  0  0
  2  3  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
 10 36  1  1  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 22 50  1  1  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 16 44  1  0  0  0  0
 18 45  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.1225    2.5723   -2.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.7319   -2.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5219    2.6999   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    0.7315   -3.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.9533   -4.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.5107   -3.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -1.2189   -2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -0.3070   -0.9461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3374    0.0558   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    0.9343   -0.8663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7950    1.8207    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.0386    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.2116    1.7323 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4644    0.2353    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.0828    2.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.7444    4.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -1.8604    4.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -2.9283    4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -2.5089    2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -3.3135    1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -2.4435    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -1.0839    0.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3929    3.1876   -3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    3.2524   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.9665   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    2.1724   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    3.5175   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    3.1681   -2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -0.2350   -3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -1.1958   -4.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.6441   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -2.0657   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -0.6839   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.0324   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    0.0890   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    0.4981   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.2823    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.6479    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    0.7409    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    1.7156    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    0.7216    2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -0.6090    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    0.9622    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    0.1934    4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -3.8973    4.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -4.0890    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -3.8251    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -2.2779    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -3.0288   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.3675    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0
 22 21  1  0
 13 15  1  0
 19 20  1  0
 20 21  1  0
 19 15  1  0
  6  4  1  0
  6  7  1  0
  4  2  1  0
  8 22  1  0
 10 11  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 11 12  1  0
  4  5  2  0
 12 13  1  0
  8  9  1  6
 22 13  1  0
  2  1  1  6
  2 10  1  0
 13 14  1  1
  8  7  1  0
  2  3  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 36  1  1
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 22 50  1  1
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 16 44  1  0
 18 45  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
M  END


  Mrv1652306202101093D          

 50 53  0  0  0  0            999 V2000
   -0.1225    2.5723   -2.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.7319   -2.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5219    2.6999   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    0.7315   -3.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.9533   -4.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.5107   -3.4353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6548   -1.2189   -2.0972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1327   -0.3070   -0.9461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3374    0.0558   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    0.9343   -0.8663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7950    1.8207    0.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9088    1.0386    1.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0048   -0.2116    1.7323 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4644    0.2353    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.0828    2.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.7444    4.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -1.8604    4.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -2.9283    4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -2.5089    2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -3.3135    1.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4965   -2.4435    0.5179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2603   -1.0839    0.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3929    3.1876   -3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    3.2524   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.9665   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    2.1724   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    3.5175   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    3.1681   -2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -0.2350   -3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -1.1958   -4.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.6441   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -2.0657   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -0.6839   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.0324   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    0.0890   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    0.4981   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.2823    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.6479    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    0.7409    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    1.7156    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    0.7216    2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -0.6090    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    0.9622    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    0.1934    4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -3.8973    4.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -4.0890    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -3.8251    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -2.2779    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -3.0288   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.3675    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
 22 21  1  0  0  0  0
 13 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 15  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  4  2  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 12  1  0  0  0  0
  4  5  2  0  0  0  0
 12 13  1  0  0  0  0
  8  9  1  6  0  0  0
 22 13  1  0  0  0  0
  2  1  1  6  0  0  0
  2 10  1  0  0  0  0
 13 14  1  1  0  0  0
  8  7  1  0  0  0  0
  2  3  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
 10 36  1  1  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 22 50  1  1  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 16 44  1  0  0  0  0
 18 45  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C(=C([H])O1)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-18(2)15-7-9-19(3)14-12-22-11-13(14)5-6-16(19)20(15,4)10-8-17(18)21/h11-12,15-16H,5-10H2,1-4H3/t15-,16-,19-,20-/m0/s1

> <INCHI_KEY>
ZSAKOJOVIGHCNS-FVCZOJIISA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.442

> <EXACT_MASS>
300.208930142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.954392027635606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,7R,10R)-2,6,6,10-tetramethyl-13-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-11,14-dien-5-one

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.084521877333334

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.958220137669993

> <JCHEM_PKA_STRONGEST_BASIC>
-2.716478636126081

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
87.71469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,10R)-2,6,6,10-tetramethyl-13-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-11,14-dien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.1225    2.5723   -2.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.7319   -2.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5219    2.6999   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    0.7315   -3.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.9533   -4.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.5107   -3.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -1.2189   -2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -0.3070   -0.9461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3374    0.0558   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    0.9343   -0.8663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7950    1.8207    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.0386    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.2116    1.7323 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4644    0.2353    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.0828    2.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.7444    4.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -1.8604    4.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -2.9283    4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -2.5089    2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -3.3135    1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -2.4435    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -1.0839    0.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3929    3.1876   -3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    3.2524   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.9665   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    2.1724   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    3.5175   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    3.1681   -2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -0.2350   -3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -1.1958   -4.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.6441   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -2.0657   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -0.6839   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.0324   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    0.0890   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    0.4981   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.2823    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.6479    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    0.7409    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    1.7156    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    0.7216    2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -0.6090    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    0.9622    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    0.1934    4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -3.8973    4.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -4.0890    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -3.8251    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -2.2779    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -3.0288   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.3675    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0
 22 21  1  0
 13 15  1  0
 19 20  1  0
 20 21  1  0
 19 15  1  0
  6  4  1  0
  6  7  1  0
  4  2  1  0
  8 22  1  0
 10 11  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 11 12  1  0
  4  5  2  0
 12 13  1  0
  8  9  1  6
 22 13  1  0
  2  1  1  6
  2 10  1  0
 13 14  1  1
  8  7  1  0
  2  3  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 36  1  1
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 22 50  1  1
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 16 44  1  0
 18 45  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
  3 26  1  0
  3 27  1  0
  3 28  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      -0.123   2.572  -2.659  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.321   1.732  -2.199  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.522   2.700  -2.042  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.673   0.732  -3.313  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.554   0.953  -4.147  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.826  -0.511  -3.435  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.655  -1.219  -2.097  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.133  -0.307  -0.946  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.337   0.056  -1.249  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.104   0.934  -0.866  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.795   1.821   0.359  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.909   1.039   1.671  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.005  -0.212   1.732  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.464   0.235   1.935  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.357  -1.083   2.927  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.707  -0.744   4.217  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.895  -1.860   4.968  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.662  -2.928   4.162  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.323  -2.509   2.896  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.017  -3.313   1.684  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.497  -2.443   0.518  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.260  -1.084   0.430  0.00  0.00           C+0
HETATM   23  H   UNK     0      -0.393   3.188  -3.526  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.222   3.252  -1.874  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.724   1.966  -2.984  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.413   2.172  -1.683  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.303   3.518  -1.348  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.789   3.168  -2.997  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.132  -0.235  -3.885  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.318  -1.196  -4.136  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.626  -1.644  -1.809  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.022  -2.066  -2.256  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.033  -0.684  -0.844  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.622   1.032  -0.855  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.554   0.089  -2.319  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.095   0.498  -0.654  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.193   2.282   0.276  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.508   2.648   0.425  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.959   0.741   1.803  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.685   1.716   2.506  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.589   0.722   2.911  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.161  -0.609   1.922  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.803   0.962   1.198  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.849   0.193   4.735  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.781  -3.897   4.626  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.723  -4.089   1.915  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.934  -3.825   1.367  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.571  -2.278   0.642  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.383  -3.029  -0.399  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.327  -1.367   0.476  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    4    1   10    3                                             
CONECT    3    2   26   27   28                                             
CONECT    4    6    2    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7   29   30                                             
CONECT    7    6    8   31   32                                             
CONECT    8   10   22    9    7                                             
CONECT    9    8   33   34   35                                             
CONECT   10    8   11    2   36                                             
CONECT   11   10   12   37   38                                             
CONECT   12   11   13   39   40                                             
CONECT   13   15   12   22   14                                             
CONECT   14   13   41   42   43                                             
CONECT   15   13   19   16                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   45                                                  
CONECT   19   20   15   18                                                  
CONECT   20   19   21   46   47                                             
CONECT   21   22   20   48   49                                             
CONECT   22   21    8   13   50                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   16                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

RDKit          3D

50 53  0  0  0  0  0  0  0  0999 V2000
   -0.1225    2.5723   -2.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.7319   -2.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5219    2.6999   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    0.7315   -3.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.9533   -4.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.5107   -3.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -1.2189   -2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -0.3070   -0.9461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3374    0.0558   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    0.9343   -0.8663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7950    1.8207    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.0386    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.2116    1.7323 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4644    0.2353    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.0828    2.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.7444    4.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -1.8604    4.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -2.9283    4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -2.5089    2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -3.3135    1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -2.4435    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -1.0839    0.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3929    3.1876   -3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    3.2524   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.9665   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    2.1724   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    3.5175   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    3.1681   -2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -0.2350   -3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -1.1958   -4.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.6441   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -2.0657   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -0.6839   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.0324   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    0.0890   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    0.4981   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.2823    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.6479    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    0.7409    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    1.7156    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    0.7216    2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -0.6090    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    0.9622    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    0.1934    4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -3.8973    4.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -4.0890    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -3.8251    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -2.2779    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -3.0288   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.3675    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0
 22 21  1  0
 13 15  1  0
 19 20  1  0
 20 21  1  0
 19 15  1  0
  6  4  1  0
  6  7  1  0
  4  2  1  0
  8 22  1  0
 10 11  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 11 12  1  0
  4  5  2  0
 12 13  1  0
  8  9  1  6
 22 13  1  0
  2  1  1  6
  2 10  1  0
 13 14  1  1
  8  7  1  0
  2  3  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 36  1  1
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 22 50  1  1
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 16 44  1  0
 18 45  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₂

Average Mass

300.4420 Da

Monoisotopic Mass

300.20893 Da

IUPAC Name

(1R,2R,7R,10R)-2,6,6,10-tetramethyl-13-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-11,14-dien-5-one

Traditional Name

(1R,2R,7R,10R)-2,6,6,10-tetramethyl-13-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-11,14-dien-5-one

CAS Registry Number

Not Available

SMILES

[H]C1=C2C(=C([H])O1)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H28O2/c1-18(2)15-7-9-19(3)14-12-22-11-13(14)5-6-16(19)20(15,4)10-8-17(18)21/h11-12,15-16H,5-10H2,1-4H3/t15-,16-,19-,20-/m0/s1

InChI Key

ZSAKOJOVIGHCNS-FVCZOJIISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 750 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 750 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, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Doriprismatica atromarginata	JEOL database	Somerville, M. J., et al, J. Nat. Prod. 69, 1086 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Isocopalane and spongiane diterpenoids

Alternative Parents

Substituents

Spongiane diterpenoid
Heteroaromatic compound
Furan
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.39	ALOGPS
logP	5.08	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	19.96	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	87.71 m³·mol⁻¹	ChemAxon
Polarizability	34.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

9121748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10946523

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Somerville, M. J., et al. (2006). Somerville, M. J., et al, J. Nat. Prod. 69, 1086 (2006) . J. Nat. Prod..

Showing NP-Card for spongia-13(16),14-dien-3-one (NP0032334)

MOL for NP0032334 (spongia-13(16),14-dien-3-one)

3D MOL for NP0032334 (spongia-13(16),14-dien-3-one)

3D SDF for NP0032334 (spongia-13(16),14-dien-3-one)

3D-SDF for NP0032334 (spongia-13(16),14-dien-3-one)

PDB for NP0032334 (spongia-13(16),14-dien-3-one)

3D PDB for NP0032334 (spongia-13(16),14-dien-3-one)

SMILES for NP0032334 (spongia-13(16),14-dien-3-one)

INCHI for NP0032334 (spongia-13(16),14-dien-3-one)

Structure for NP0032334 (spongia-13(16),14-dien-3-one)

3D Structure for NP0032334 (spongia-13(16),14-dien-3-one)