NP-MRD: Showing NP-Card for lyratin A (NP0039496)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 21:54:37 UTC

Updated at

2021-06-30 00:12:52 UTC

NP-MRD ID

NP0039496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lyratin A

Provided By

JEOL Database JEOL Logo

Description

(3R)-3beta-(2,4-Dihydroxy-3-prenylphenyl)-3,4-dihydro-2H-1-benzopyran-4alpha,7-diol belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. lyratin A is found in Solanum lyratum. lyratin A was first documented in 2010 (Zhang, D.-W., et al.). Based on a literature review very few articles have been published on (3R)-3beta-(2,4-Dihydroxy-3-prenylphenyl)-3,4-dihydro-2H-1-benzopyran-4alpha,7-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123543D          

 47 49  0  0  0  0            999 V2000
   -2.5433    3.5379    2.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    2.1690    3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    1.9042    4.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    1.2251    2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    1.2879    1.1594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8990    0.1402    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674   -0.9451    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9537   -0.9708    0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   -1.9942   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -1.9745   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -0.9166   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.9541   -2.1157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2138   -0.9816   -1.2253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3967   -1.2769   -1.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -0.5162   -3.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -0.5245   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    0.2160   -4.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    0.2409   -5.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.9574   -5.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    0.9530   -4.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    0.2046   -3.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    0.2075   -3.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8445    0.0792   -4.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.1232   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    1.1316   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    4.3060    3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    3.7393    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.6575    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    2.6272    5.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    1.9929    4.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    0.9017    4.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    0.2808    3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    2.2243    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.2881    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -1.7833    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -2.8316   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -2.7999   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -1.8833   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -0.0435   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -1.7702   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -1.1053   -3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.3353   -4.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.5314   -6.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.5249   -5.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    1.1847   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    0.1800   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.5722    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 11 10  1  0  0  0  0
 17 19  2  0  0  0  0
 10  9  2  0  0  0  0
 15 16  2  0  0  0  0
  9  7  1  0  0  0  0
 16 17  1  0  0  0  0
  7  6  2  0  0  0  0
 15 14  1  0  0  0  0
  6 24  1  0  0  0  0
 24 11  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 22 12  1  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
  6  5  1  0  0  0  0
 13 14  1  0  0  0  0
  5  4  1  0  0  0  0
 15 21  1  0  0  0  0
  4  2  2  3  0  0  0
 12 11  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 16 41  1  0  0  0  0
 22 45  1  1  0  0  0
 12 38  1  6  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 23 46  1  0  0  0  0
 18 42  1  0  0  0  0
 10 37  1  0  0  0  0
  9 36  1  0  0  0  0
 25 47  1  0  0  0  0
  8 35  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  4 32  1  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
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -2.5433    3.5379    2.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    2.1690    3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    1.9042    4.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    1.2251    2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    1.2879    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.1402    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674   -0.9451    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9537   -0.9708    0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   -1.9942   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -1.9745   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -0.9166   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.9541   -2.1157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2138   -0.9816   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -1.2769   -1.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -0.5162   -3.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -0.5245   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    0.2160   -4.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    0.2409   -5.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.9574   -5.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    0.9530   -4.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    0.2046   -3.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    0.2075   -3.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8445    0.0792   -4.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.1232   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    1.1316   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    4.3060    3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    3.7393    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.6575    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    2.6272    5.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    1.9929    4.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    0.9017    4.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    0.2808    3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    2.2243    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.2881    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -1.7833    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -2.8316   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -2.7999   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -1.8833   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -0.0435   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -1.7702   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -1.1053   -3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.3353   -4.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.5314   -6.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.5249   -5.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    1.1847   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    0.1800   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.5722    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 19 20  1  0
 17 18  1  0
 20 21  2  0
 11 10  1  0
 17 19  2  0
 10  9  2  0
 15 16  2  0
  9  7  1  0
 16 17  1  0
  7  6  2  0
 15 14  1  0
  6 24  1  0
 24 11  2  0
 21 22  1  0
 24 25  1  0
 22 12  1  0
  7  8  1  0
 12 13  1  0
  6  5  1  0
 13 14  1  0
  5  4  1  0
 15 21  1  0
  4  2  2  3
 12 11  1  0
  2  1  1  0
  2  3  1  0
 19 43  1  0
 20 44  1  0
 16 41  1  0
 22 45  1  1
 12 38  1  6
 13 39  1  0
 13 40  1  0
 23 46  1  0
 18 42  1  0
 10 37  1  0
  9 36  1  0
 25 47  1  0
  8 35  1  0
  5 33  1  0
  5 34  1  0
  4 32  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
M  END


  Mrv1652306202123543D          

 47 49  0  0  0  0            999 V2000
   -2.5433    3.5379    2.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    2.1690    3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    1.9042    4.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    1.2251    2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    1.2879    1.1594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8990    0.1402    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674   -0.9451    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9537   -0.9708    0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   -1.9942   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -1.9745   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -0.9166   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.9541   -2.1157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2138   -0.9816   -1.2253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3967   -1.2769   -1.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -0.5162   -3.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -0.5245   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    0.2160   -4.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    0.2409   -5.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.9574   -5.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    0.9530   -4.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    0.2046   -3.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    0.2075   -3.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8445    0.0792   -4.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.1232   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    1.1316   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    4.3060    3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    3.7393    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.6575    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    2.6272    5.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    1.9929    4.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    0.9017    4.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    0.2808    3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    2.2243    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.2881    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -1.7833    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -2.8316   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -2.7999   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -1.8833   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -0.0435   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -1.7702   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -1.1053   -3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.3353   -4.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.5314   -6.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.5249   -5.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    1.1847   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    0.1800   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.5722    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 11 10  1  0  0  0  0
 17 19  2  0  0  0  0
 10  9  2  0  0  0  0
 15 16  2  0  0  0  0
  9  7  1  0  0  0  0
 16 17  1  0  0  0  0
  7  6  2  0  0  0  0
 15 14  1  0  0  0  0
  6 24  1  0  0  0  0
 24 11  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 22 12  1  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
  6  5  1  0  0  0  0
 13 14  1  0  0  0  0
  5  4  1  0  0  0  0
 15 21  1  0  0  0  0
  4  2  2  3  0  0  0
 12 11  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 16 41  1  0  0  0  0
 22 45  1  1  0  0  0
 12 38  1  6  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 23 46  1  0  0  0  0
 18 42  1  0  0  0  0
 10 37  1  0  0  0  0
  9 36  1  0  0  0  0
 25 47  1  0  0  0  0
  8 35  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  4 32  1  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
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C(OC([H])([H])[C@@]([H])(C3=C(O[H])C(=C(O[H])C([H])=C3[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]2([H])O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-11(2)3-5-14-17(22)8-7-13(19(14)23)16-10-25-18-9-12(21)4-6-15(18)20(16)24/h3-4,6-9,16,20-24H,5,10H2,1-2H3/t16-,20+/m0/s1

> <INCHI_KEY>
VJHBTCCKVUQBRP-OXJNMPFZSA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.391

> <EXACT_MASS>
342.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.28001339460246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4,7-diol

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.427425215

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.581356144401472

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.977865366636488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3247158210204013

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
96.60060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -2.5433    3.5379    2.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    2.1690    3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    1.9042    4.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    1.2251    2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    1.2879    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.1402    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674   -0.9451    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9537   -0.9708    0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   -1.9942   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -1.9745   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -0.9166   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.9541   -2.1157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2138   -0.9816   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -1.2769   -1.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -0.5162   -3.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -0.5245   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    0.2160   -4.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    0.2409   -5.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.9574   -5.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    0.9530   -4.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    0.2046   -3.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    0.2075   -3.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8445    0.0792   -4.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.1232   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    1.1316   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    4.3060    3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    3.7393    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.6575    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    2.6272    5.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    1.9929    4.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    0.9017    4.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    0.2808    3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    2.2243    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.2881    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -1.7833    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -2.8316   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -2.7999   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -1.8833   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -0.0435   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -1.7702   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -1.1053   -3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.3353   -4.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.5314   -6.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.5249   -5.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    1.1847   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    0.1800   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.5722    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 19 20  1  0
 17 18  1  0
 20 21  2  0
 11 10  1  0
 17 19  2  0
 10  9  2  0
 15 16  2  0
  9  7  1  0
 16 17  1  0
  7  6  2  0
 15 14  1  0
  6 24  1  0
 24 11  2  0
 21 22  1  0
 24 25  1  0
 22 12  1  0
  7  8  1  0
 12 13  1  0
  6  5  1  0
 13 14  1  0
  5  4  1  0
 15 21  1  0
  4  2  2  3
 12 11  1  0
  2  1  1  0
  2  3  1  0
 19 43  1  0
 20 44  1  0
 16 41  1  0
 22 45  1  1
 12 38  1  6
 13 39  1  0
 13 40  1  0
 23 46  1  0
 18 42  1  0
 10 37  1  0
  9 36  1  0
 25 47  1  0
  8 35  1  0
  5 33  1  0
  5 34  1  0
  4 32  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  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      -2.543   3.538   2.542  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.837   2.169   3.092  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.216   1.904   4.440  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.591   1.225   2.493  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.290   1.288   1.159  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.899   0.140   0.249  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.767  -0.945   0.067  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.954  -0.971   0.747  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.448  -1.994  -0.792  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.241  -1.974  -1.489  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.333  -0.917  -1.327  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.029  -0.954  -2.116  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.214  -0.982  -1.225  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.397  -1.277  -1.980  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.552  -0.516  -3.110  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.831  -0.525  -3.670  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.081   0.216  -4.820  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.318   0.241  -5.395  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.072   0.957  -5.421  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.791   0.953  -4.868  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.511   0.205  -3.712  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.874   0.208  -3.112  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.845   0.079  -4.158  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.673   0.123  -0.445  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.761   1.132  -0.287  0.00  0.00           O+0
HETATM   26  H   UNK     0      -2.880   4.306   3.246  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.033   3.739   1.587  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.465   3.658   2.390  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.584   2.627   5.176  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.126   1.993   4.379  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.446   0.902   4.816  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.747   0.281   3.017  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.102   2.224   0.625  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.371   1.288   1.343  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.434  -1.783   0.517  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.125  -2.832  -0.935  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.013  -2.800  -2.161  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.026  -1.883  -2.706  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.379  -0.044  -0.683  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.118  -1.770  -0.470  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.614  -1.105  -3.193  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.906  -0.335  -4.880  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.278   1.531  -6.319  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.000   1.525  -5.349  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.025   1.185  -2.640  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.715   0.180  -3.734  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.928   1.572   0.564  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   29   30   31                                             
CONECT    4    5    2   32                                                  
CONECT    5    6    4   33   34                                             
CONECT    6    7   24    5                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7   35                                                       
CONECT    9   10    7   36                                                  
CONECT   10   11    9   37                                                  
CONECT   11   10   24   12                                                  
CONECT   12   22   13   11   38                                             
CONECT   13   12   14   39   40                                             
CONECT   14   15   13                                                       
CONECT   15   16   14   21                                                  
CONECT   16   15   17   41                                                  
CONECT   17   18   19   16                                                  
CONECT   18   17   42                                                       
CONECT   19   20   17   43                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   15                                                  
CONECT   22   23   21   12   45                                             
CONECT   23   22   46                                                       
CONECT   24    6   11   25                                                  
CONECT   25   24   47                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   16                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   25                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
   -2.5433    3.5379    2.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    2.1690    3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    1.9042    4.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    1.2251    2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    1.2879    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.1402    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674   -0.9451    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9537   -0.9708    0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   -1.9942   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -1.9745   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -0.9166   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.9541   -2.1157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2138   -0.9816   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -1.2769   -1.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -0.5162   -3.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -0.5245   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    0.2160   -4.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    0.2409   -5.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.9574   -5.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    0.9530   -4.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    0.2046   -3.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    0.2075   -3.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8445    0.0792   -4.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.1232   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    1.1316   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    4.3060    3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    3.7393    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.6575    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    2.6272    5.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    1.9929    4.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    0.9017    4.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    0.2808    3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    2.2243    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.2881    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -1.7833    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -2.8316   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -2.7999   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -1.8833   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -0.0435   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -1.7702   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -1.1053   -3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.3353   -4.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.5314   -6.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.5249   -5.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    1.1847   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    0.1800   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.5722    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 19 20  1  0
 17 18  1  0
 20 21  2  0
 11 10  1  0
 17 19  2  0
 10  9  2  0
 15 16  2  0
  9  7  1  0
 16 17  1  0
  7  6  2  0
 15 14  1  0
  6 24  1  0
 24 11  2  0
 21 22  1  0
 24 25  1  0
 22 12  1  0
  7  8  1  0
 12 13  1  0
  6  5  1  0
 13 14  1  0
  5  4  1  0
 15 21  1  0
  4  2  2  3
 12 11  1  0
  2  1  1  0
  2  3  1  0
 19 43  1  0
 20 44  1  0
 16 41  1  0
 22 45  1  1
 12 38  1  6
 13 39  1  0
 13 40  1  0
 23 46  1  0
 18 42  1  0
 10 37  1  0
  9 36  1  0
 25 47  1  0
  8 35  1  0
  5 33  1  0
  5 34  1  0
  4 32  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3R)-3b-(2,4-Dihydroxy-3-prenylphenyl)-3,4-dihydro-2H-1-benzopyran-4a,7-diol	Generator
(3R)-3Β-(2,4-dihydroxy-3-prenylphenyl)-3,4-dihydro-2H-1-benzopyran-4α,7-diol	Generator

Chemical Formula

C₂₀H₂₂O₅

Average Mass

342.3910 Da

Monoisotopic Mass

342.14672 Da

IUPAC Name

(3R,4S)-3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4,7-diol

Traditional Name

(3R,4S)-3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4,7-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2C(OC([H])([H])[C@@]([H])(C3=C(O[H])C(=C(O[H])C([H])=C3[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]2([H])O[H])=C1[H]

InChI Identifier

InChI=1S/C20H22O5/c1-11(2)3-5-14-17(22)8-7-13(19(14)23)16-10-25-18-9-12(21)4-6-15(18)20(16)24/h3-4,6-9,16,20-24H,5,10H2,1-2H3/t16-,20+/m0/s1

InChI Key

VJHBTCCKVUQBRP-OXJNMPFZSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solanum lyratum	JEOL database	Zhang, D.-W., et al, Chem. Pharm. Bull. 58, 840 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanols

Alternative Parents

Substituents

Isoflavanol
Hydroxyisoflavonoid
Chromane
Benzopyran
1-benzopyran
Resorcinol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen 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	2.57	ALOGPS
logP	3.43	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.6 m³·mol⁻¹	ChemAxon
Polarizability	37.28 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

28287554

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46861704

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, D.-W., et al. (2010). Zhang, D.-W., et al, Chem. Pharm. Bull. 58, 840 (2010). Chem. Pharm. Bull..

Showing NP-Card for lyratin A (NP0039496)

MOL for NP0039496 (lyratin A)

3D MOL for NP0039496 (lyratin A)

3D SDF for NP0039496 (lyratin A)

3D-SDF for NP0039496 (lyratin A)

PDB for NP0039496 (lyratin A)

3D PDB for NP0039496 (lyratin A)

SMILES for NP0039496 (lyratin A)

INCHI for NP0039496 (lyratin A)

Structure for NP0039496 (lyratin A)

3D Structure for NP0039496 (lyratin A)