NP-MRD: Showing NP-Card for vitextrifolin D (NP0043257)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:43:02 UTC

Updated at

2021-06-30 00:18:50 UTC

NP-MRD ID

NP0043257

Secondary Accession Numbers

None

Natural Product Identification

Common Name

vitextrifolin D

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2391693 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. vitextrifolin D is found in Vitex trifolia. It was first documented in 2013 (Zheng, C. -J., et al.). Based on a literature review very few articles have been published on CHEMBL2391693.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102433D          

 53 55  0  0  0  0            999 V2000
    0.3154   -2.5702   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -1.5822   -0.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9600   -1.7524   -0.5877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8411   -0.6528   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.5206    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    1.5806    0.9060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7664    1.4408    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    1.4320    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    3.0143    0.5783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5771    3.2973    1.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6250    2.3224    0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9180    0.8189    0.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5224    0.4942    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.0880   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2815    0.3389   -1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.0674   -0.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3888    0.0318   -1.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8451    0.0152   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -0.9830   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -0.5184   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -1.1789   -0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    0.7565   -0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    1.1821   -0.4717 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3620   -2.6323   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -3.5803   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -2.2937   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -1.9015    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -1.8284   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -2.7011   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -0.8808   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    0.4094    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    2.0798    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    1.7328    3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894    0.5260    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182    2.2758    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473    1.4063   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    3.7508    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    3.1891   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    4.3196    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    3.2594    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    2.5871    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    2.5170   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -0.4959    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    0.5219    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308    1.2113    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.4410   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -0.6893    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    1.0260    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.9135   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.8385   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364   -1.9579   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    2.0586   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    1.4410    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
  6  5  1  0  0  0  0
 12 11  1  0  0  0  0
 12  5  1  0  0  0  0
 19 20  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 14  1  0  0  0  0
 12 14  1  0  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 14  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  1  0  0  0
 20 22  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
  6  7  1  1  0  0  0
 23 18  1  0  0  0  0
  6  8  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  6  0  0  0
 19 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
  4 30  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  2 27  1  1  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
 15 46  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.3154   -2.5702   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -1.5822   -0.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9600   -1.7524   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -0.6528   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.5206    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    1.5806    0.9060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7664    1.4408    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    1.4320    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    3.0143    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    3.2973    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    2.3224    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    0.8189    0.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5224    0.4942    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.0880   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2815    0.3389   -1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.0674   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    0.0318   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    0.0152   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -0.9830   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -0.5184   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -1.1789   -0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    0.7565   -0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    1.1821   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -2.6323   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -3.5803   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -2.2937   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -1.9015    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -1.8284   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -2.7011   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -0.8808   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    0.4094    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    2.0798    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    1.7328    3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894    0.5260    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182    2.2758    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473    1.4063   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    3.7508    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    3.1891   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    4.3196    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    3.2594    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    2.5871    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    2.5170   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -0.4959    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    0.5219    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308    1.2113    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.4410   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -0.6893    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    1.0260    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.9135   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.8385   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364   -1.9579   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    2.0586   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    1.4410    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0
  6  5  1  0
 12 11  1  0
 12  5  1  0
 19 20  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
 12 14  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2 14  1  0
 10  9  1  0
 12 13  1  1
 20 22  1  0
  2  1  1  0
 22 23  1  0
  6  7  1  1
 23 18  1  0
  6  8  1  0
 18 19  2  0
 20 21  2  0
 10 11  1  0
 14 15  1  6
 19 51  1  0
 23 52  1  0
 23 53  1  0
 17 49  1  0
 17 50  1  0
 16 47  1  0
 16 48  1  0
 10 39  1  0
 10 40  1  0
  9 37  1  0
  9 38  1  0
 11 41  1  0
 11 42  1  0
  4 30  1  0
  3 28  1  0
  3 29  1  0
  2 27  1  1
 13 43  1  0
 13 44  1  0
 13 45  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 15 46  1  0
M  END


  Mrv1652306212102433D          

 53 55  0  0  0  0            999 V2000
    0.3154   -2.5702   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -1.5822   -0.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9600   -1.7524   -0.5877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8411   -0.6528   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.5206    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    1.5806    0.9060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7664    1.4408    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    1.4320    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    3.0143    0.5783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5771    3.2973    1.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6250    2.3224    0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9180    0.8189    0.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5224    0.4942    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.0880   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2815    0.3389   -1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.0674   -0.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3888    0.0318   -1.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8451    0.0152   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -0.9830   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -0.5184   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -1.1789   -0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    0.7565   -0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    1.1821   -0.4717 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3620   -2.6323   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -3.5803   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -2.2937   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -1.9015    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -1.8284   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -2.7011   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -0.8808   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    0.4094    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    2.0798    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    1.7328    3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894    0.5260    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182    2.2758    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473    1.4063   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    3.7508    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    3.1891   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    4.3196    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    3.2594    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    2.5871    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    2.5170   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -0.4959    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    0.5219    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308    1.2113    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.4410   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -0.6893    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    1.0260    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.9135   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.8385   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364   -1.9579   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    2.0586   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    1.4410    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
  6  5  1  0  0  0  0
 12 11  1  0  0  0  0
 12  5  1  0  0  0  0
 19 20  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 14  1  0  0  0  0
 12 14  1  0  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 14  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  1  0  0  0
 20 22  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
  6  7  1  1  0  0  0
 23 18  1  0  0  0  0
  6  8  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  6  0  0  0
 19 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
  4 30  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  2 27  1  1  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
 15 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043257

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])C([H])([H])C2=C([H])C(=O)OC2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])=C2C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-14-6-7-16-18(2,3)9-5-10-19(16,4)20(14,22)11-8-15-12-17(21)23-13-15/h7,12,14,22H,5-6,8-11,13H2,1-4H3/t14-,19+,20-/m1/s1

> <INCHI_KEY>
SMBFOAODHRAEJL-VOBQZIQPSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.89666032319637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(1R,2R,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
3.9573385803333325

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4432121918330285

> <JCHEM_PKA_STRONGEST_BASIC>
0.29410776665938554

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
92.72729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[(1R,2R,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl]ethyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.3154   -2.5702   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -1.5822   -0.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9600   -1.7524   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -0.6528   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.5206    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    1.5806    0.9060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7664    1.4408    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    1.4320    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    3.0143    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    3.2973    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    2.3224    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    0.8189    0.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5224    0.4942    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.0880   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2815    0.3389   -1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.0674   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    0.0318   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    0.0152   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -0.9830   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -0.5184   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -1.1789   -0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    0.7565   -0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    1.1821   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -2.6323   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -3.5803   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -2.2937   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -1.9015    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -1.8284   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -2.7011   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -0.8808   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    0.4094    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    2.0798    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    1.7328    3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894    0.5260    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182    2.2758    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473    1.4063   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    3.7508    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    3.1891   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    4.3196    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    3.2594    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    2.5871    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    2.5170   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -0.4959    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    0.5219    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308    1.2113    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.4410   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -0.6893    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    1.0260    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.9135   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.8385   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364   -1.9579   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    2.0586   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    1.4410    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0
  6  5  1  0
 12 11  1  0
 12  5  1  0
 19 20  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
 12 14  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2 14  1  0
 10  9  1  0
 12 13  1  1
 20 22  1  0
  2  1  1  0
 22 23  1  0
  6  7  1  1
 23 18  1  0
  6  8  1  0
 18 19  2  0
 20 21  2  0
 10 11  1  0
 14 15  1  6
 19 51  1  0
 23 52  1  0
 23 53  1  0
 17 49  1  0
 17 50  1  0
 16 47  1  0
 16 48  1  0
 10 39  1  0
 10 40  1  0
  9 37  1  0
  9 38  1  0
 11 41  1  0
 11 42  1  0
  4 30  1  0
  3 28  1  0
  3 29  1  0
  2 27  1  1
 13 43  1  0
 13 44  1  0
 13 45  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 15 46  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.315  -2.570  -1.140  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.470  -1.582  -0.268  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.960  -1.752  -0.588  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.841  -0.653  -0.088  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.441   0.521   0.448  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.482   1.581   0.906  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.766   1.441   2.417  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.859   1.432   0.197  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.006   3.014   0.578  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.577   3.297   1.002  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.625   2.322   0.324  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.918   0.819   0.613  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.522   0.494   2.079  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.035  -0.088  -0.397  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.282   0.339  -1.751  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.502   0.067  -0.148  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.389   0.032  -1.404  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.845   0.015  -1.064  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.704  -0.983  -1.263  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.008  -0.518  -0.794  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.029  -1.179  -0.815  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.890   0.757  -0.334  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.534   1.182  -0.472  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.362  -2.632  -0.828  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.100  -3.580  -1.046  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.278  -2.294  -2.198  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.311  -1.902   0.770  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.111  -1.828  -1.672  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.309  -2.701  -0.160  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.898  -0.881  -0.196  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.032   0.409   2.677  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.606   2.080   2.719  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.921   1.733   3.042  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.389   0.526   0.511  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.518   2.276   0.436  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.747   1.406  -0.894  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.668   3.751   1.053  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.084   3.189  -0.504  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.312   4.320   0.707  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.474   3.259   2.091  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.390   2.587   0.640  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.668   2.517  -0.755  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.873  -0.496   2.389  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.561   0.522   2.231  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.931   1.211   2.793  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.244   0.441  -1.859  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.834  -0.689   0.575  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.708   1.026   0.337  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.189   0.914  -2.026  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.155  -0.839  -2.024  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.536  -1.958  -1.684  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.499   2.059  -1.125  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.144   1.441   0.517  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3   14    1   27                                             
CONECT    3    4    2   28   29                                             
CONECT    4    5    3   30                                                  
CONECT    5    6   12    4                                                  
CONECT    6    9    5    7    8                                             
CONECT    7    6   31   32   33                                             
CONECT    8    6   34   35   36                                             
CONECT    9    6   10   37   38                                             
CONECT   10    9   11   39   40                                             
CONECT   11   12   10   41   42                                             
CONECT   12   11    5   14   13                                             
CONECT   13   12   43   44   45                                             
CONECT   14   16   12    2   15                                             
CONECT   15   14   46                                                       
CONECT   16   17   14   47   48                                             
CONECT   17   18   16   49   50                                             
CONECT   18   17   23   19                                                  
CONECT   19   20   18   51                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   18   52   53                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
    0.3154   -2.5702   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -1.5822   -0.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9600   -1.7524   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -0.6528   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.5206    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    1.5806    0.9060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7664    1.4408    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    1.4320    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    3.0143    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    3.2973    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    2.3224    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    0.8189    0.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5224    0.4942    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.0880   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2815    0.3389   -1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.0674   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    0.0318   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    0.0152   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -0.9830   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -0.5184   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -1.1789   -0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    0.7565   -0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    1.1821   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -2.6323   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -3.5803   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -2.2937   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -1.9015    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -1.8284   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -2.7011   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -0.8808   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    0.4094    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    2.0798    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    1.7328    3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894    0.5260    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182    2.2758    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473    1.4063   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    3.7508    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    3.1891   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    4.3196    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    3.2594    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    2.5871    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    2.5170   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -0.4959    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    0.5219    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308    1.2113    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.4410   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -0.6893    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    1.0260    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.9135   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.8385   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364   -1.9579   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    2.0586   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    1.4410    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0
  6  5  1  0
 12 11  1  0
 12  5  1  0
 19 20  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
 12 14  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2 14  1  0
 10  9  1  0
 12 13  1  1
 20 22  1  0
  2  1  1  0
 22 23  1  0
  6  7  1  1
 23 18  1  0
  6  8  1  0
 18 19  2  0
 20 21  2  0
 10 11  1  0
 14 15  1  6
 19 51  1  0
 23 52  1  0
 23 53  1  0
 17 49  1  0
 17 50  1  0
 16 47  1  0
 16 48  1  0
 10 39  1  0
 10 40  1  0
  9 37  1  0
  9 38  1  0
 11 41  1  0
 11 42  1  0
  4 30  1  0
  3 28  1  0
  3 29  1  0
  2 27  1  1
 13 43  1  0
 13 44  1  0
 13 45  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 15 46  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Mass

318.4570 Da

Monoisotopic Mass

318.21949 Da

IUPAC Name

4-{2-[(1R,2R,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

Traditional Name

4-{2-[(1R,2R,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl]ethyl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])C([H])([H])C2=C([H])C(=O)OC2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])=C2C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C20H30O3/c1-14-6-7-16-18(2,3)9-5-10-19(16,4)20(14,22)11-8-15-12-17(21)23-13-15/h7,12,14,22H,5-6,8-11,13H2,1-4H3/t14-,19+,20-/m1/s1

InChI Key

SMBFOAODHRAEJL-VOBQZIQPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vitex trifolia	JEOL database	Zheng, C. -J., et al, J. Nat. Prod. 76, 287 (2013)

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

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
2-furanone
Dihydrofuran
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	5.07	ALOGPS
logP	3.96	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.44	ChemAxon
pKa (Strongest Basic)	0.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.73 m³·mol⁻¹	ChemAxon
Polarizability	36.9 Å³	ChemAxon
Number of Rings	3	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

30827568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71579372

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zheng, C. -J., et al. (2013). Zheng, C. -J., et al, J. Nat. Prod. 76, 287 (2013). J. Nat. Prod..

Showing NP-Card for vitextrifolin D (NP0043257)

MOL for NP0043257 (vitextrifolin D)

3D MOL for NP0043257 (vitextrifolin D)

3D SDF for NP0043257 (vitextrifolin D)

3D-SDF for NP0043257 (vitextrifolin D)

PDB for NP0043257 (vitextrifolin D)

3D PDB for NP0043257 (vitextrifolin D)

SMILES for NP0043257 (vitextrifolin D)

INCHI for NP0043257 (vitextrifolin D)

Structure for NP0043257 (vitextrifolin D)

3D Structure for NP0043257 (vitextrifolin D)