NP-MRD: Showing NP-Card for 6-methoxylaboeravinone C (NP0025539)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 17:38:12 UTC

Updated at

2021-06-29 23:50:34 UTC

NP-MRD ID

NP0025539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-methoxylaboeravinone C

Provided By

JEOL Database JEOL Logo

Description

6-methoxylaboeravinone C is found in Mirabilis jalapa. It was first documented in 2021 (PMID: 34130365). Based on a literature review a significant number of articles have been published on 6-Methoxyboeravinone C (PMID: 34130335) (PMID: 34130354) (PMID: 34130353) (PMID: 34130351) (PMID: 34130347) (PMID: 34130276).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119383D          

 45 48  0  0  0  0            999 V2000
   -0.6099    3.7957    2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    3.7739    2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.6957    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    1.6115    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    0.5600    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.5971    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    1.6757    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    1.7590    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    2.7223    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    3.8938    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -0.4970   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -0.4892   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.5064   -1.2842 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0699   -0.9173   -2.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.8487   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -2.9751   -2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -4.2285   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -5.3809   -2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -5.2647   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -6.4072   -1.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -4.0155   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -4.0434   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -2.7824   -0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1639   -2.9171    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -3.6932    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -1.6904   -0.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0831   -0.4618    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    2.9602    3.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    3.8018    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    4.7229    3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    1.5509    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.9577   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    4.6966    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    4.2768    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    3.6156    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.9279   -3.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -2.0991   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -4.3025   -3.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -6.3585   -2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -6.1181   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -2.5067   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -4.7088   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448   -3.2183   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -3.7528    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -2.0149    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
  3  4  1  0  0  0  0
  6 11  1  0  0  0  0
 13 15  1  0  0  0  0
 26 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 15 21  2  0  0  0  0
  5 27  1  0  0  0  0
 27 26  1  0  0  0  0
 13 11  1  0  0  0  0
  4  5  2  0  0  0  0
 11 12  2  0  0  0  0
  6  7  2  0  0  0  0
 15 16  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  2  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
  7  8  1  0  0  0  0
 19 20  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  1  6  0  0  0
  9 10  1  0  0  0  0
 26 45  1  1  0  0  0
 13 26  1  0  0  0  0
 24 25  1  0  0  0  0
  4 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 23 41  1  6  0  0  0
 18 39  1  0  0  0  0
 17 38  1  0  0  0  0
 16 37  1  0  0  0  0
 20 40  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 14 36  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.6099    3.7957    2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    3.7739    2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.6957    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    1.6115    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    0.5600    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.5971    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    1.6757    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    1.7590    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    2.7223    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    3.8938    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -0.4970   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -0.4892   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.5064   -1.2842 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0699   -0.9173   -2.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.8487   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -2.9751   -2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -4.2285   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -5.3809   -2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -5.2647   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -6.4072   -1.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -4.0155   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -4.0434   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -2.7824   -0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1639   -2.9171    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -3.6932    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -1.6904   -0.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0831   -0.4618    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    2.9602    3.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    3.8018    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    4.7229    3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    1.5509    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.9577   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    4.6966    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    4.2768    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    3.6156    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.9279   -3.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -2.0991   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -4.3025   -3.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -6.3585   -2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -6.1181   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -2.5067   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -4.7088   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448   -3.2183   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -3.7528    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -2.0149    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0
  9  7  1  0
  3  4  1  0
  6 11  1  0
 13 15  1  0
 26 23  1  0
 23 22  1  0
 22 21  1  0
 15 21  2  0
  5 27  1  0
 27 26  1  0
 13 11  1  0
  4  5  2  0
 11 12  2  0
  6  7  2  0
 15 16  1  0
 21 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
  7  8  1  0
 19 20  1  0
  6  5  1  0
 23 24  1  0
  3  2  1  0
  2  1  1  0
 13 14  1  6
  9 10  1  0
 26 45  1  1
 13 26  1  0
 24 25  1  0
  4 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 23 41  1  6
 18 39  1  0
 17 38  1  0
 16 37  1  0
 20 40  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 14 36  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
M  END


  Mrv1652306192119383D          

 45 48  0  0  0  0            999 V2000
   -0.6099    3.7957    2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    3.7739    2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.6957    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    1.6115    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    0.5600    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.5971    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    1.6757    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    1.7590    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    2.7223    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    3.8938    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -0.4970   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -0.4892   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.5064   -1.2842 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0699   -0.9173   -2.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.8487   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -2.9751   -2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -4.2285   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -5.3809   -2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -5.2647   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -6.4072   -1.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -4.0155   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -4.0434   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -2.7824   -0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1639   -2.9171    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -3.6932    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -1.6904   -0.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0831   -0.4618    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    2.9602    3.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    3.8018    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    4.7229    3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    1.5509    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.9577   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    4.6966    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    4.2768    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    3.6156    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.9279   -3.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -2.0991   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -4.3025   -3.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -6.3585   -2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -6.1181   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -2.5067   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -4.7088   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448   -3.2183   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -3.7528    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -2.0149    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
  3  4  1  0  0  0  0
  6 11  1  0  0  0  0
 13 15  1  0  0  0  0
 26 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 15 21  2  0  0  0  0
  5 27  1  0  0  0  0
 27 26  1  0  0  0  0
 13 11  1  0  0  0  0
  4  5  2  0  0  0  0
 11 12  2  0  0  0  0
  6  7  2  0  0  0  0
 15 16  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  2  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
  7  8  1  0  0  0  0
 19 20  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  1  6  0  0  0
  9 10  1  0  0  0  0
 26 45  1  1  0  0  0
 13 26  1  0  0  0  0
 24 25  1  0  0  0  0
  4 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 23 41  1  6  0  0  0
 18 39  1  0  0  0  0
 17 38  1  0  0  0  0
 16 37  1  0  0  0  0
 20 40  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 14 36  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C2=C1O[C@@]([H])(OC([H])([H])[H])[C@]1([H])OC3=C([H])C(OC([H])([H])[H])=C(C(O[H])=C3C(=O)[C@@]21O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-8-11(24-2)7-12-13(14(8)21)16(22)19(23)9-5-4-6-10(20)15(9)27-18(25-3)17(19)26-12/h4-7,17-18,20-21,23H,1-3H3/t17-,18+,19-/m0/s1

> <INCHI_KEY>
UPWSFMIXMFRGQP-OTWHNJEPSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.345

> <EXACT_MASS>
374.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74341382621581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,6aR,12aR)-4,11,12a-trihydroxy-6,9-dimethoxy-10-methyl-6,6a,12,12a-tetrahydro-5,7-dioxatetraphen-12-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.8049293193333327

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.686100046142567

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.83612480933579

> <JCHEM_PKA_STRONGEST_BASIC>
-4.090151161171554

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
92.39149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,6aR,12aR)-4,11,12a-trihydroxy-6,9-dimethoxy-10-methyl-6,6a-dihydro-5,7-dioxatetraphen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.6099    3.7957    2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    3.7739    2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.6957    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    1.6115    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    0.5600    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.5971    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    1.6757    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    1.7590    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    2.7223    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    3.8938    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -0.4970   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -0.4892   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.5064   -1.2842 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0699   -0.9173   -2.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.8487   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -2.9751   -2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -4.2285   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -5.3809   -2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -5.2647   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -6.4072   -1.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -4.0155   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -4.0434   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -2.7824   -0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1639   -2.9171    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -3.6932    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -1.6904   -0.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0831   -0.4618    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    2.9602    3.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    3.8018    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    4.7229    3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    1.5509    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.9577   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    4.6966    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    4.2768    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    3.6156    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.9279   -3.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -2.0991   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -4.3025   -3.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -6.3585   -2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -6.1181   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -2.5067   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -4.7088   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448   -3.2183   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -3.7528    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -2.0149    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0
  9  7  1  0
  3  4  1  0
  6 11  1  0
 13 15  1  0
 26 23  1  0
 23 22  1  0
 22 21  1  0
 15 21  2  0
  5 27  1  0
 27 26  1  0
 13 11  1  0
  4  5  2  0
 11 12  2  0
  6  7  2  0
 15 16  1  0
 21 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
  7  8  1  0
 19 20  1  0
  6  5  1  0
 23 24  1  0
  3  2  1  0
  2  1  1  0
 13 14  1  6
  9 10  1  0
 26 45  1  1
 13 26  1  0
 24 25  1  0
  4 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 23 41  1  6
 18 39  1  0
 17 38  1  0
 16 37  1  0
 20 40  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 14 36  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.610   3.796   2.706  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.761   3.774   2.330  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.207   2.696   1.609  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.407   1.611   1.235  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.944   0.560   0.492  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.275   0.597   0.080  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.086   1.676   0.459  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.402   1.759   0.074  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.569   2.722   1.242  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.438   3.894   1.622  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.781  -0.497  -0.783  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.971  -0.489  -1.097  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.742  -1.506  -1.284  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.070  -0.917  -2.408  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.268  -2.849  -1.748  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.407  -2.975  -2.566  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.859  -4.229  -2.994  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.174  -5.381  -2.625  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.036  -5.265  -1.843  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.369  -6.407  -1.497  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.567  -4.016  -1.421  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.419  -4.043  -0.677  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.234  -2.782  -0.482  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.164  -2.917   0.608  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.298  -3.693   0.249  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.774  -1.690  -0.110  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.083  -0.462   0.189  0.00  0.00           O+0
HETATM   28  H   UNK     0      -0.849   2.960   3.372  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.261   3.802   1.826  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.789   4.723   3.259  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.641   1.551   1.513  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.630   0.958  -0.447  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.322   4.697   0.888  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.177   4.277   2.614  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.495   3.616   1.675  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.692  -0.928  -3.159  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.972  -2.099  -2.882  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.750  -4.303  -3.613  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.520  -6.359  -2.946  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.631  -6.118  -0.927  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.796  -2.507  -1.385  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.004  -4.709  -0.031  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.845  -3.218  -0.571  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.961  -3.753   1.117  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.305  -2.015   0.800  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3    9    4    2                                                  
CONECT    4    3    5   31                                                  
CONECT    5   27    4    6                                                  
CONECT    6   11    7    5                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7   32                                                       
CONECT    9    3    7   10                                                  
CONECT   10    9   33   34   35                                             
CONECT   11    6   13   12                                                  
CONECT   12   11                                                            
CONECT   13   15   11   14   26                                             
CONECT   14   13   36                                                       
CONECT   15   13   21   16                                                  
CONECT   16   15   17   37                                                  
CONECT   17   18   16   38                                                  
CONECT   18   19   17   39                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   40                                                       
CONECT   21   22   15   19                                                  
CONECT   22   23   21                                                       
CONECT   23   26   22   24   41                                             
CONECT   24   23   25                                                       
CONECT   25   24   42   43   44                                             
CONECT   26   23   27   45   13                                             
CONECT   27    5   26                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    8                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   23                                                            
CONECT   42   25                                                            
CONECT   43   25                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

RDKit          3D

45 48  0  0  0  0  0  0  0  0999 V2000
   -0.6099    3.7957    2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    3.7739    2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.6957    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    1.6115    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    0.5600    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.5971    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    1.6757    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    1.7590    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    2.7223    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    3.8938    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -0.4970   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -0.4892   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.5064   -1.2842 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0699   -0.9173   -2.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.8487   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -2.9751   -2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -4.2285   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -5.3809   -2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -5.2647   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -6.4072   -1.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -4.0155   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -4.0434   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -2.7824   -0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1639   -2.9171    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -3.6932    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -1.6904   -0.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0831   -0.4618    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    2.9602    3.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    3.8018    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    4.7229    3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    1.5509    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.9577   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    4.6966    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    4.2768    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    3.6156    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.9279   -3.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -2.0991   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -4.3025   -3.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -6.3585   -2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -6.1181   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -2.5067   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -4.7088   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448   -3.2183   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -3.7528    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -2.0149    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0
  9  7  1  0
  3  4  1  0
  6 11  1  0
 13 15  1  0
 26 23  1  0
 23 22  1  0
 22 21  1  0
 15 21  2  0
  5 27  1  0
 27 26  1  0
 13 11  1  0
  4  5  2  0
 11 12  2  0
  6  7  2  0
 15 16  1  0
 21 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
  7  8  1  0
 19 20  1  0
  6  5  1  0
 23 24  1  0
  3  2  1  0
  2  1  1  0
 13 14  1  6
  9 10  1  0
 26 45  1  1
 13 26  1  0
 24 25  1  0
  4 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 23 41  1  6
 18 39  1  0
 17 38  1  0
 16 37  1  0
 20 40  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 14 36  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₈

Average Mass

374.3450 Da

Monoisotopic Mass

374.10017 Da

IUPAC Name

(6R,6aR,12aR)-4,11,12a-trihydroxy-6,9-dimethoxy-10-methyl-6,6a,12,12a-tetrahydro-5,7-dioxatetraphen-12-one

Traditional Name

(6R,6aR,12aR)-4,11,12a-trihydroxy-6,9-dimethoxy-10-methyl-6,6a-dihydro-5,7-dioxatetraphen-12-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C2=C1O[C@@]([H])(OC([H])([H])[H])[C@]1([H])OC3=C([H])C(OC([H])([H])[H])=C(C(O[H])=C3C(=O)[C@@]21O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H18O8/c1-8-11(24-2)7-12-13(14(8)21)16(22)19(23)9-5-4-6-10(20)15(9)27-18(25-3)17(19)26-12/h4-7,17-18,20-21,23H,1-3H3/t17-,18+,19-/m0/s1

InChI Key

UPWSFMIXMFRGQP-OTWHNJEPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Mirabilis jalapa	JEOL database	Yang, S.-W., et al, J. Nat. Prod. 64, 313 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Rotenoids

Direct Parent

Rotenones

Alternative Parents

Substituents

Rotenone or derivatives
Isoflavanone
Isoflavan
Chromone
Chromane
Benzopyran
1-benzopyran
Anisole
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Tertiary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
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	1.95	ALOGPS
logP	2.8	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.39 m³·mol⁻¹	ChemAxon
Polarizability	37.74 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

427073

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

487169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li N, Yamamoto G, Fuji H, Kisseleva T: Interleukin-17 in Liver Disease Pathogenesis. Semin Liver Dis. 2021 Jun 15. doi: 10.1055/s-0041-1730926. [PubMed:34130335 ]
Han HS, Cho SH, Park MS, Sung KH, Lee KM: Comparison of Bone Mineral Density and Markers of Bone Turnover in Osteoporotic Women after 6-Month Treatment with Alendronate or Bazedoxifene: A Randomized Controlled Trial. J Bone Metab. 2021 May;28(2):131-137. doi: 10.11005/jbm.2021.28.2.131. Epub 2021 May 31. [PubMed:34130365 ]
Samaras T, Christ A, Kuster N: Compliance Assessment of the Epithelial or Absorbed Power Density Below 10 GHz Using SAR Measurement Systems. Bioelectromagnetics. 2021 Jun 15. doi: 10.1002/bem.22355. [PubMed:34130354 ]
Andleeb F, Katta N, Gruslova A, Muralidharan B, Estrada A, McElroy AB, Ullah H, Brenner AJ, Milner TE: Differentiation of Brain Tumor Microvasculature From Normal Vessels Using Optical Coherence Angiography. Lasers Surg Med. 2021 Jun 15. doi: 10.1002/lsm.23446. [PubMed:34130353 ]
Li L, Qu M, Yang L, Liu J, Wang Q, Zhong P, Zeng Y, Wang T, Xiao H, Liu D, Huang X, Wang J, Zhou J: Effects of Ultrashort Wave Therapy on Inflammation and Macrophage Polarization after Acute Lung Injury in Rats. Bioelectromagnetics. 2021 Jun 15. doi: 10.1002/bem.22353. [PubMed:34130351 ]
Woods AI, Paiva J, Primrose DM, Blanco AN, Sanchez-Luceros A: Type 2A and 2M von Willebrand Disease: Differences in Phenotypic Parameters According to the Affected Domain by Disease-Causing Variants and Assessment of Pathophysiological Mechanisms. Semin Thromb Hemost. 2021 Jun 15. doi: 10.1055/s-0041-1726097. [PubMed:34130347 ]
Malho Guedes A, Marques R, Domingos AT, Silva AP, Bernardo I, Neves PL, Rodrigues A, Krediet RT: Overhydration May Be the Missing Link between Peritoneal Protein Clearance and Mortality. Nephron. 2021 Jun 15:1-7. doi: 10.1159/000516531. [PubMed:34130276 ]
Sciskalska M, Milnerowicz H: Activity of glutathione S-transferase and its pi isoenzyme in the context of single nucleotide polymorphism in the GSTP1 gene (rs1695) and tobacco smoke exposure in the patients with acute pancreatitis and healthy subjects. Biomed Pharmacother. 2021 Aug;140:111589. doi: 10.1016/j.biopha.2021.111589. Epub 2021 Jun 12. [PubMed:34130200 ]
Gabes M, Stute P, Apfelbacher C: Validation of the German Day-to-Day Impact of Vaginal Aging (DIVA) Questionnaire in Peri- and Postmenopausal Women. Sex Med. 2021 Jun 12;9(4):100382. doi: 10.1016/j.esxm.2021.100382. [PubMed:34130226 ]
Favaloro EJ, Henry BM, Lippi G: Is Lupus Anticoagulant a Significant Feature of COVID-19? A Critical Appraisal of the Literature. Semin Thromb Hemost. 2021 Jun 15. doi: 10.1055/s-0041-1729856. [PubMed:34130341 ]
Kalkanis A, Wauters E, Testelmans D, Yserbyt J, Lorent N, Louvaris Z, Godinas L, Van Mol P, Wauters J, Eleftheriou M, Dooms C: Early lung ultrasound assessment for the prognosis of patients hospitalized for COVID-19 pneumonia. A pilot study. Respir Med Res. 2021 Jun 4;80:100832. doi: 10.1016/j.resmer.2021.100832. [PubMed:34130209 ]
Vasques-Monteiro IML, Silva-Veiga FM, Miranda CS, de Andrade Goncalves ECB, Daleprane JB, Souza-Mello V: A rise in Proteobacteria is an indicator of gut-liver axis-mediated nonalcoholic fatty liver disease in high-fructose-fed adult mice. Nutr Res. 2021 Jul;91:26-35. doi: 10.1016/j.nutres.2021.04.008. Epub 2021 May 21. [PubMed:34130208 ]
Islam MT, Quispe C, Islam MA, Ali ES, Saha S, Asha UH, Mondal M, Razis AFA, Sunusi U, Kamal RM, Kumar M, Sharifi-Rad J: Effects of nerol on paracetamol-induced liver damage in Wistar albino rats. Biomed Pharmacother. 2021 Aug;140:111732. doi: 10.1016/j.biopha.2021.111732. Epub 2021 Jun 12. [PubMed:34130201 ]
Pereira DMBP, Grasso DJ, Hodgkinson CA, McCarthy KJ, Wakschlag LS, Briggs-Gowan MJ: Maternal posttraumatic stress and FKBP5 Genotype interact to predict trauma-related symptoms in preschool-age offspring. J Affect Disord. 2021 Sep 1;292:212-216. doi: 10.1016/j.jad.2021.05.042. Epub 2021 May 26. [PubMed:34130185 ]
Zheng X, Guo R, Liu Q, Wakae K, Watanabe N, Fukano K, Que L, Li Y, Aly HH, Watashi K, Suzuki R, Murayama A, Kato T, Aizaki H, Wakita T, Huang X, Yan Y, Song SJ, Muramatsu M: Identification of natural compounds extracted from crude drugs as novel inhibitors of hepatitis C virus. Biochem Biophys Res Commun. 2021 Aug 27;567:1-8. doi: 10.1016/j.bbrc.2021.06.022. Epub 2021 Jun 12. [PubMed:34130179 ]
Yang, S.-W., et al. (2001). Yang, S.-W., et al, J. Nat. Prod. 64, 313 (2001). J. Nat. Prod..

Showing NP-Card for 6-methoxylaboeravinone C (NP0025539)

MOL for NP0025539 (6-methoxylaboeravinone C)

3D MOL for NP0025539 (6-methoxylaboeravinone C)

3D SDF for NP0025539 (6-methoxylaboeravinone C)

3D-SDF for NP0025539 (6-methoxylaboeravinone C)

PDB for NP0025539 (6-methoxylaboeravinone C)

3D PDB for NP0025539 (6-methoxylaboeravinone C)

SMILES for NP0025539 (6-methoxylaboeravinone C)

INCHI for NP0025539 (6-methoxylaboeravinone C)

Structure for NP0025539 (6-methoxylaboeravinone C)

3D Structure for NP0025539 (6-methoxylaboeravinone C)