NP-MRD: Showing NP-Card for cornutin E (NP0030900)

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Record Information

Version

2.0

Created at

2021-06-19 22:08:00 UTC

Updated at

2021-06-29 23:59:10 UTC

NP-MRD ID

NP0030900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cornutin E

Provided By

JEOL Database JEOL Logo

Description

(1S,4R,8R,9S,10R,12R)-9-[(1S)-2-(furan-3-yl)-1-hydroxy-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-3-one belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. cornutin E is found in Cornutia, Cornutia grandifolia var.intermedia and Cornutia pyramidata. cornutin E was first documented in 2003 ( Jenett-Siems, K., et al.). Based on a literature review very few articles have been published on (1S,4R,8R,9S,10R,12R)-9-[(1S)-2-(furan-3-yl)-1-hydroxy-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100083D          

 51 54  0  0  0  0            999 V2000
    2.0658    2.6615   -3.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.2277   -2.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7633    2.6694   -1.2499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8753    2.2199   -0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2863    2.5048    1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.5628    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    1.5524    3.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    0.5926    1.1499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2975   -0.8652    1.5014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9344   -1.5872    0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2870   -1.3002   -1.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0179    0.2114   -1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6068    0.6915   -2.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7621   -0.2246   -3.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    0.6928   -3.8585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5714    1.5800   -3.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -0.6528   -4.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.9573   -3.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -1.5130   -5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.2575   -6.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -2.4241   -6.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -3.3805   -6.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -2.8223   -5.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    0.7174   -0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1517    0.0230    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    2.1635   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    3.7409   -3.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    2.4541   -4.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    2.8654   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    2.3120   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.7637   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    2.7117   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    1.0425    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -1.3523    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -0.9528    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -1.2840    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -2.6681    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -1.8830   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.7070   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    0.6864   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.1138   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.0082   -4.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -1.2813   -3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    1.1248   -4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    1.0105   -3.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -0.3388   -6.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -2.7189   -7.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -3.4671   -5.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.2798    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -1.0677    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.3089   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 40  1  1  0  0  0
  2  1  1  0  0  0  0
 13 14  1  6  0  0  0
 13  2  1  0  0  0  0
  4  5  1  0  0  0  0
 24  4  1  0  0  0  0
 24 25  1  1  0  0  0
 20 21  2  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 24  8  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 19 20  1  0  0  0  0
 10  9  1  0  0  0  0
 19 17  1  0  0  0  0
  9  8  1  0  0  0  0
 17 18  2  0  0  0  0
 24 12  1  0  0  0  0
 17 15  1  0  0  0  0
 13 15  1  0  0  0  0
  8  6  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
 13 12  1  0  0  0  0
  6  7  2  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 32  1  6  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  2 29  1  6  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  8 33  1  6  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 15 44  1  6  0  0  0
 16 45  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.0658    2.6615   -3.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.2277   -2.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7633    2.6694   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753    2.2199   -0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2863    2.5048    1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.5628    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    1.5524    3.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    0.5926    1.1499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2975   -0.8652    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -1.5872    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -1.3002   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    0.2114   -1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6068    0.6915   -2.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7621   -0.2246   -3.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    0.6928   -3.8585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5714    1.5800   -3.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -0.6528   -4.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.9573   -3.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -1.5130   -5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.2575   -6.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -2.4241   -6.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -3.3805   -6.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -2.8223   -5.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    0.7174   -0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1517    0.0230    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    2.1635   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    3.7409   -3.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    2.4541   -4.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    2.8654   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    2.3120   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.7637   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    2.7117   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    1.0425    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -1.3523    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -0.9528    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -1.2840    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -2.6681    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -1.8830   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.7070   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    0.6864   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.1138   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.0082   -4.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -1.2813   -3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    1.1248   -4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    1.0105   -3.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -0.3388   -6.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -2.7189   -7.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -3.4671   -5.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.2798    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -1.0677    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.3089   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 40  1  1
  2  1  1  0
 13 14  1  6
 13  2  1  0
  4  5  1  0
 24  4  1  0
 24 25  1  1
 20 21  2  0
  4  3  1  0
  3  2  1  0
 24  8  1  0
 12 11  1  0
 11 10  1  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 19 20  1  0
 10  9  1  0
 19 17  1  0
  9  8  1  0
 17 18  2  0
 24 12  1  0
 17 15  1  0
 13 15  1  0
  8  6  1  0
 15 16  1  0
  5  6  1  0
 13 12  1  0
  6  7  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 32  1  6
  3 30  1  0
  3 31  1  0
  2 29  1  6
 11 38  1  0
 11 39  1  0
 10 36  1  0
 10 37  1  0
  9 34  1  0
  9 35  1  0
  8 33  1  6
 14 41  1  0
 14 42  1  0
 14 43  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 15 44  1  6
 16 45  1  0
M  END


  Mrv1652306202100083D          

 51 54  0  0  0  0            999 V2000
    2.0658    2.6615   -3.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.2277   -2.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7633    2.6694   -1.2499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8753    2.2199   -0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2863    2.5048    1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.5628    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    1.5524    3.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    0.5926    1.1499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2975   -0.8652    1.5014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9344   -1.5872    0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2870   -1.3002   -1.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0179    0.2114   -1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6068    0.6915   -2.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7621   -0.2246   -3.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    0.6928   -3.8585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5714    1.5800   -3.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -0.6528   -4.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.9573   -3.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -1.5130   -5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.2575   -6.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -2.4241   -6.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -3.3805   -6.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -2.8223   -5.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    0.7174   -0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1517    0.0230    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    2.1635   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    3.7409   -3.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    2.4541   -4.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    2.8654   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    2.3120   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.7637   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    2.7117   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    1.0425    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -1.3523    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -0.9528    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -1.2840    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -2.6681    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -1.8830   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.7070   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    0.6864   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.1138   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.0082   -4.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -1.2813   -3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    1.1248   -4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    1.0105   -3.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -0.3388   -6.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -2.7189   -7.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -3.4671   -5.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.2798    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -1.0677    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.3089   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 40  1  1  0  0  0
  2  1  1  0  0  0  0
 13 14  1  6  0  0  0
 13  2  1  0  0  0  0
  4  5  1  0  0  0  0
 24  4  1  0  0  0  0
 24 25  1  1  0  0  0
 20 21  2  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 24  8  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 19 20  1  0  0  0  0
 10  9  1  0  0  0  0
 19 17  1  0  0  0  0
  9  8  1  0  0  0  0
 17 18  2  0  0  0  0
 24 12  1  0  0  0  0
 17 15  1  0  0  0  0
 13 15  1  0  0  0  0
  8  6  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
 13 12  1  0  0  0  0
  6  7  2  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 32  1  6  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  2 29  1  6  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  8 33  1  6  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 15 44  1  6  0  0  0
 16 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)C1=C([H])OC([H])=C1[H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)[C@]3([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]23C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-11-9-15-20(3)13(18(23)25-15)5-4-6-14(20)19(11,2)17(22)16(21)12-7-8-24-10-12/h7-8,10-11,13-15,17,22H,4-6,9H2,1-3H3/t11-,13+,14-,15+,17-,19+,20+/m1/s1

> <INCHI_KEY>
XNVTUCIBLUQUSY-NRNXRCHESA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.44320183806846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,8R,9S,10R,12R)-9-[(1S)-2-(furan-3-yl)-1-hydroxy-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.8010516223333326

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.799030766385997

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0431396218700755

> <JCHEM_POLAR_SURFACE_AREA>
76.74000000000001

> <JCHEM_REFRACTIVITY>
90.3487

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,8R,9S,10R,12R)-9-[(1S)-2-(furan-3-yl)-1-hydroxy-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.0658    2.6615   -3.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.2277   -2.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7633    2.6694   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753    2.2199   -0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2863    2.5048    1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.5628    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    1.5524    3.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    0.5926    1.1499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2975   -0.8652    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -1.5872    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -1.3002   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    0.2114   -1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6068    0.6915   -2.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7621   -0.2246   -3.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    0.6928   -3.8585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5714    1.5800   -3.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -0.6528   -4.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.9573   -3.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -1.5130   -5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.2575   -6.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -2.4241   -6.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -3.3805   -6.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -2.8223   -5.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    0.7174   -0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1517    0.0230    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    2.1635   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    3.7409   -3.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    2.4541   -4.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    2.8654   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    2.3120   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.7637   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    2.7117   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    1.0425    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -1.3523    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -0.9528    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -1.2840    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -2.6681    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -1.8830   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.7070   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    0.6864   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.1138   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.0082   -4.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -1.2813   -3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    1.1248   -4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    1.0105   -3.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -0.3388   -6.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -2.7189   -7.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -3.4671   -5.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.2798    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -1.0677    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.3089   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 40  1  1
  2  1  1  0
 13 14  1  6
 13  2  1  0
  4  5  1  0
 24  4  1  0
 24 25  1  1
 20 21  2  0
  4  3  1  0
  3  2  1  0
 24  8  1  0
 12 11  1  0
 11 10  1  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 19 20  1  0
 10  9  1  0
 19 17  1  0
  9  8  1  0
 17 18  2  0
 24 12  1  0
 17 15  1  0
 13 15  1  0
  8  6  1  0
 15 16  1  0
  5  6  1  0
 13 12  1  0
  6  7  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 32  1  6
  3 30  1  0
  3 31  1  0
  2 29  1  6
 11 38  1  0
 11 39  1  0
 10 36  1  0
 10 37  1  0
  9 34  1  0
  9 35  1  0
  8 33  1  6
 14 41  1  0
 14 42  1  0
 14 43  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 15 44  1  6
 16 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       2.066   2.662  -3.735  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.127   2.228  -2.598  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.763   2.669  -1.250  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.875   2.220  -0.111  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.286   2.505   1.227  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.658   1.563   2.042  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.706   1.552   3.259  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.093   0.593   1.150  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.298  -0.865   1.501  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.934  -1.587   0.293  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.287  -1.300  -1.090  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.018   0.211  -1.329  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.607   0.692  -2.716  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.762  -0.225  -3.171  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.501   0.693  -3.858  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.571   1.580  -3.473  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.151  -0.653  -4.240  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.231  -0.957  -3.722  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.538  -1.513  -5.242  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.491  -1.258  -6.194  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.672  -2.424  -6.900  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.181  -3.381  -6.458  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.918  -2.822  -5.466  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.762   0.717  -0.107  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.152   0.023   0.107  0.00  0.00           C+0
HETATM   26  H   UNK     0       3.038   2.163  -3.666  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.249   3.741  -3.686  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.640   2.454  -4.720  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.238   2.865  -2.691  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.792   2.312  -1.148  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.849   3.764  -1.220  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.100   2.712  -0.247  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.088   1.042   1.008  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.639  -1.352   1.791  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.958  -0.953   2.372  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.988  -1.284   0.236  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.935  -2.668   0.475  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.636  -1.883  -1.170  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.953  -1.707  -1.851  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.008   0.686  -1.278  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.657  -0.114  -2.561  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.073   0.008  -4.194  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.482  -1.281  -3.159  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.093   1.125  -4.777  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.315   1.010  -3.180  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.035  -0.339  -6.364  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.327  -2.719  -7.709  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.662  -3.467  -5.017  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.600   0.280   1.074  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.093  -1.068   0.087  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.894   0.309  -0.635  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1   13    3   29                                             
CONECT    3    4    2   30   31                                             
CONECT    4    5   24    3   32                                             
CONECT    5    4    6                                                       
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8   24    9    6   33                                             
CONECT    9   10    8   34   35                                             
CONECT   10   11    9   36   37                                             
CONECT   11   12   10   38   39                                             
CONECT   12   40   11   24   13                                             
CONECT   13   14    2   15   12                                             
CONECT   14   13   41   42   43                                             
CONECT   15   17   13   16   44                                             
CONECT   16   15   45                                                       
CONECT   17   19   18   15                                                  
CONECT   18   17                                                            
CONECT   19   23   20   17                                                  
CONECT   20   21   19   46                                                  
CONECT   21   20   22   47                                                  
CONECT   22   21   23                                                       
CONECT   23   22   19   48                                                  
CONECT   24    4   25    8   12                                             
CONECT   25   24   49   50   51                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   23                                                            
CONECT   49   25                                                            
CONECT   50   25                                                            
CONECT   51   25                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
    2.0658    2.6615   -3.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.2277   -2.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7633    2.6694   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753    2.2199   -0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2863    2.5048    1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.5628    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    1.5524    3.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    0.5926    1.1499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2975   -0.8652    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -1.5872    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -1.3002   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    0.2114   -1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6068    0.6915   -2.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7621   -0.2246   -3.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    0.6928   -3.8585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5714    1.5800   -3.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -0.6528   -4.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.9573   -3.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -1.5130   -5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.2575   -6.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -2.4241   -6.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -3.3805   -6.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -2.8223   -5.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    0.7174   -0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1517    0.0230    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    2.1635   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    3.7409   -3.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    2.4541   -4.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    2.8654   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    2.3120   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.7637   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    2.7117   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    1.0425    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -1.3523    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -0.9528    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -1.2840    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -2.6681    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -1.8830   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.7070   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    0.6864   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.1138   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.0082   -4.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -1.2813   -3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    1.1248   -4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    1.0105   -3.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -0.3388   -6.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -2.7189   -7.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -3.4671   -5.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.2798    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -1.0677    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.3089   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 40  1  1
  2  1  1  0
 13 14  1  6
 13  2  1  0
  4  5  1  0
 24  4  1  0
 24 25  1  1
 20 21  2  0
  4  3  1  0
  3  2  1  0
 24  8  1  0
 12 11  1  0
 11 10  1  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 19 20  1  0
 10  9  1  0
 19 17  1  0
  9  8  1  0
 17 18  2  0
 24 12  1  0
 17 15  1  0
 13 15  1  0
  8  6  1  0
 15 16  1  0
  5  6  1  0
 13 12  1  0
  6  7  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 32  1  6
  3 30  1  0
  3 31  1  0
  2 29  1  6
 11 38  1  0
 11 39  1  0
 10 36  1  0
 10 37  1  0
  9 34  1  0
  9 35  1  0
  8 33  1  6
 14 41  1  0
 14 42  1  0
 14 43  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 15 44  1  6
 16 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₅

Average Mass

346.4230 Da

Monoisotopic Mass

346.17802 Da

IUPAC Name

(1S,4R,8R,9S,10R,12R)-9-[(1S)-2-(furan-3-yl)-1-hydroxy-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-one

Traditional Name

(1S,4R,8R,9S,10R,12R)-9-[(1S)-2-(furan-3-yl)-1-hydroxy-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=O)C1=C([H])OC([H])=C1[H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)[C@]3([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]23C([H])([H])[H]

InChI Identifier

InChI=1S/C20H26O5/c1-11-9-15-20(3)13(18(23)25-15)5-4-6-14(20)19(11,2)17(22)16(21)12-7-8-24-10-12/h7-8,10-11,13-15,17,22H,4-6,9H2,1-3H3/t11-,13+,14-,15+,17-,19+,20+/m1/s1

InChI Key

XNVTUCIBLUQUSY-NRNXRCHESA-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
Cornutia	JEOL database	Jenett-Siems, K., et al, Phytochemistry 64, 797 (2003)
Cornutia grandifolia var.intermedia	Plant	KNApSAcK
Cornutia pyramidata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Acyloin
Gamma butyrolactone
Alpha-hydroxy ketone
Heteroaromatic compound
Furan
Oxolane
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Hydrocarbon derivative
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	3.07	ALOGPS
logP	2.8	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.74 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.35 m³·mol⁻¹	ChemAxon
Polarizability	36.44 Å³	ChemAxon
Number of Rings	4	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

9166809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10991614

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jenett-Siems, K., et al. (2003). Jenett-Siems, K., et al, Phytochemistry 64, 797 (2003). Phytochem..

Showing NP-Card for cornutin E (NP0030900)

MOL for NP0030900 (cornutin E)

3D MOL for NP0030900 (cornutin E)

3D SDF for NP0030900 (cornutin E)

3D-SDF for NP0030900 (cornutin E)

PDB for NP0030900 (cornutin E)

3D PDB for NP0030900 (cornutin E)

SMILES for NP0030900 (cornutin E)

INCHI for NP0030900 (cornutin E)

Structure for NP0030900 (cornutin E)

3D Structure for NP0030900 (cornutin E)