NP-MRD: Showing NP-Card for Daidzein G2 (NP0004968)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 02:21:06 UTC

Updated at

2021-07-15 16:50:40 UTC

NP-MRD ID

NP0004968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daidzein G2

Provided By

NPAtlas

Description

Daidzein G2 is found in Streptomyces sp. and Streptomyces sp. GT 51173. It was first documented in 2003 (PMID: 14577698). Based on a literature review very few articles have been published on 7-{[(3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118153D          

 56 59  0  0  0  0            999 V2000
   -0.3147   -1.8369    3.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -1.2361    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -0.7164    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -0.7856    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -0.2997   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.3867    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551   -0.9257    1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.1033   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    0.0097   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    1.1089   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    1.0391   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4580   -0.1299   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -0.2105   -0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949   -1.2459   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -1.1588   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    0.6833   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.7570   -2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.2934   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    0.3686   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -0.1282   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.0029   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.3068    0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8983   -1.2357   -0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -0.6995   -1.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1451   -0.9182   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    0.7298   -1.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2403    0.8021   -2.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    1.6436   -0.5998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5180    2.3588   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    0.8918    0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2017    0.4507    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    0.8928    2.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -2.5700    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -2.3087    3.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -1.0214    3.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.2556    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    2.0135   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4099    1.9409   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4157   -0.5038   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577   -2.1680   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -2.0042   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    1.0714   -2.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.8406   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -0.8097    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -1.2926   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6438   -1.4222   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721    0.0659   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -1.5716   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    1.0824   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545    0.0708   -3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340    2.4008   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546    3.1038   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    1.5265    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257    1.9819    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832    0.4969    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    0.4172    3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20  3  1  0  0  0  0
 30 22  1  0  0  0  0
 18  5  2  0  0  0  0
 15  9  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  4 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 22 44  1  1  0  0  0
 24 45  1  6  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  6  0  0  0
 27 50  1  0  0  0  0
 28 51  1  6  0  0  0
 29 52  1  0  0  0  0
 30 53  1  1  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -0.3147   -1.8369    3.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -1.2361    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -0.7164    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -0.7856    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -0.2997   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.3867    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551   -0.9257    1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.1033   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    0.0097   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    1.1089   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    1.0391   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4580   -0.1299   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -0.2105   -0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949   -1.2459   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -1.1588   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    0.6833   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.7570   -2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.2934   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    0.3686   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -0.1282   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.0029   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.3068    0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8983   -1.2357   -0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -0.6995   -1.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1451   -0.9182   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    0.7298   -1.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2403    0.8021   -2.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    1.6436   -0.5998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5180    2.3588   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    0.8918    0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2017    0.4507    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    0.8928    2.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -2.5700    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -2.3087    3.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -1.0214    3.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.2556    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    2.0135   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4099    1.9409   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4157   -0.5038   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577   -2.1680   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -2.0042   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    1.0714   -2.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.8406   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -0.8097    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -1.2926   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6438   -1.4222   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721    0.0659   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -1.5716   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    1.0824   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545    0.0708   -3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340    2.4008   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546    3.1038   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    1.5265    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257    1.9819    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832    0.4969    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    0.4172    3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 20  3  1  0
 30 22  1  0
 18  5  2  0
 15  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 22 44  1  1
 24 45  1  6
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  6
 27 50  1  0
 28 51  1  6
 29 52  1  0
 30 53  1  1
 32 54  1  0
 32 55  1  0
 32 56  1  0
M  END


  Mrv1652306242118153D          

 56 59  0  0  0  0            999 V2000
   -0.3147   -1.8369    3.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -1.2361    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -0.7164    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -0.7856    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -0.2997   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.3867    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551   -0.9257    1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.1033   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    0.0097   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    1.1089   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    1.0391   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4580   -0.1299   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -0.2105   -0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949   -1.2459   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -1.1588   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    0.6833   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.7570   -2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.2934   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    0.3686   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -0.1282   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.0029   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.3068    0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8983   -1.2357   -0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -0.6995   -1.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1451   -0.9182   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    0.7298   -1.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2403    0.8021   -2.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    1.6436   -0.5998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5180    2.3588   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    0.8918    0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2017    0.4507    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    0.8928    2.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -2.5700    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -2.3087    3.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -1.0214    3.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.2556    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    2.0135   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4099    1.9409   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4157   -0.5038   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577   -2.1680   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -2.0042   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    1.0714   -2.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.8406   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -0.8097    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -1.2926   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6438   -1.4222   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721    0.0659   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -1.5716   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    1.0824   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545    0.0708   -3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340    2.4008   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546    3.1038   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    1.5265    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257    1.9819    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832    0.4969    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    0.4172    3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20  3  1  0  0  0  0
 30 22  1  0  0  0  0
 18  5  2  0  0  0  0
 15  9  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  4 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 22 44  1  1  0  0  0
 24 45  1  6  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  6  0  0  0
 27 50  1  0  0  0  0
 28 51  1  6  0  0  0
 29 52  1  0  0  0  0
 30 53  1  1  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])OC2=C(C([H])=C(OC([H])([H])[H])C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])=C2[H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O9/c1-11-19(25)21(27)22(29-3)23(31-11)32-18-9-16-14(8-17(18)28-2)20(26)15(10-30-16)12-4-6-13(24)7-5-12/h4-11,19,21-25,27H,1-3H3/t11-,19-,21+,22+,23-/m0/s1

> <INCHI_KEY>
MKQKRADRKSIEPI-PJYZXVBCSA-N

> <FORMULA>
C23H24O9

> <MOLECULAR_WEIGHT>
444.436

> <EXACT_MASS>
444.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.019747437313356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.994734822666667

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.753819870694663

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962737883912887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6124108991844768

> <JCHEM_POLAR_SURFACE_AREA>
123.91000000000003

> <JCHEM_REFRACTIVITY>
111.5171

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3-(4-hydroxyphenyl)-6-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -0.3147   -1.8369    3.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -1.2361    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -0.7164    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -0.7856    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -0.2997   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.3867    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551   -0.9257    1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.1033   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    0.0097   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    1.1089   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    1.0391   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4580   -0.1299   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -0.2105   -0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949   -1.2459   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -1.1588   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    0.6833   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.7570   -2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.2934   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    0.3686   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -0.1282   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.0029   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.3068    0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8983   -1.2357   -0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -0.6995   -1.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1451   -0.9182   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    0.7298   -1.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2403    0.8021   -2.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    1.6436   -0.5998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5180    2.3588   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    0.8918    0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2017    0.4507    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    0.8928    2.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -2.5700    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -2.3087    3.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -1.0214    3.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.2556    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    2.0135   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4099    1.9409   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4157   -0.5038   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577   -2.1680   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -2.0042   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    1.0714   -2.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.8406   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -0.8097    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -1.2926   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6438   -1.4222   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721    0.0659   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -1.5716   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    1.0824   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545    0.0708   -3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340    2.4008   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546    3.1038   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    1.5265    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257    1.9819    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832    0.4969    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    0.4172    3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 20  3  1  0
 30 22  1  0
 18  5  2  0
 15  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 22 44  1  1
 24 45  1  6
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  6
 27 50  1  0
 28 51  1  6
 29 52  1  0
 30 53  1  1
 32 54  1  0
 32 55  1  0
 32 56  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.315  -1.837   3.069  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.872  -1.236   1.943  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.139  -0.716   0.890  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.248  -0.786   0.934  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.071  -0.300  -0.059  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.445  -0.387   0.021  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.955  -0.926   1.031  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.258   0.103  -0.980  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.690   0.010  -0.891  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.459   1.109  -1.213  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.853   1.039  -1.133  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.458  -0.130  -0.733  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.829  -0.211  -0.651  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.695  -1.246  -0.405  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.323  -1.159  -0.490  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.588   0.683  -2.059  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.280   0.757  -2.117  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.500   0.293  -1.169  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.132   0.369  -1.227  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.710  -0.128  -0.211  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.034   0.003  -0.380  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.169  -0.307   0.293  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.898  -1.236  -0.450  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.650  -0.700  -1.452  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.145  -0.918  -1.192  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.377   0.730  -1.777  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.240   0.802  -2.581  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.337   1.644  -0.600  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.518   2.359  -0.408  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.029   0.892   0.661  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.202   0.451   1.220  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.394   0.893   2.524  0.00  0.00           C+0
HETATM   33  H   UNK     0       0.481  -2.570   2.829  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.148  -2.309   3.652  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.105  -1.021   3.721  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.692  -1.256   1.815  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.965   2.014  -1.524  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.410   1.941  -1.400  0.00  0.00           H+0
HETATM   39  H   UNK     0      10.416  -0.504  -1.429  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.158  -2.168  -0.090  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.680  -2.004  -0.244  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.228   1.071  -2.851  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.296   0.841  -2.112  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.963  -0.810   1.254  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.423  -1.293  -2.388  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.644  -1.422  -2.032  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.672   0.066  -1.071  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.297  -1.572  -0.292  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.225   1.082  -2.434  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.255   0.071  -3.227  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.534   2.401  -0.772  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.555   3.104  -1.070  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.419   1.527   1.325  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.426   1.982   2.615  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.383   0.497   2.855  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.648   0.417   3.222  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   39                                                       
CONECT   14   12   15   40                                                  
CONECT   15   14    9   41                                                  
CONECT   16    8   17   42                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19    5                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21    3                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30   44                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26   45                                             
CONECT   25   24   46   47   48                                             
CONECT   26   24   27   28   49                                             
CONECT   27   26   50                                                       
CONECT   28   26   29   30   51                                             
CONECT   29   28   52                                                       
CONECT   30   28   31   22   53                                             
CONECT   31   30   32                                                       
CONECT   32   31   54   55   56                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   19                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   25                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   32                                                            
CONECT   55   32                                                            
CONECT   56   32                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
   -0.3147   -1.8369    3.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -1.2361    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -0.7164    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -0.7856    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -0.2997   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.3867    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551   -0.9257    1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.1033   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    0.0097   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    1.1089   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    1.0391   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4580   -0.1299   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -0.2105   -0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949   -1.2459   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -1.1588   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    0.6833   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.7570   -2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.2934   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    0.3686   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -0.1282   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.0029   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.3068    0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8983   -1.2357   -0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -0.6995   -1.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1451   -0.9182   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    0.7298   -1.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2403    0.8021   -2.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    1.6436   -0.5998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5180    2.3588   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    0.8918    0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2017    0.4507    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    0.8928    2.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -2.5700    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -2.3087    3.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -1.0214    3.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.2556    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    2.0135   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4099    1.9409   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4157   -0.5038   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577   -2.1680   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -2.0042   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    1.0714   -2.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.8406   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -0.8097    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -1.2926   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6438   -1.4222   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721    0.0659   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -1.5716   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    1.0824   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545    0.0708   -3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340    2.4008   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546    3.1038   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    1.5265    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257    1.9819    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832    0.4969    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    0.4172    3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 20  3  1  0
 30 22  1  0
 18  5  2  0
 15  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 22 44  1  1
 24 45  1  6
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  6
 27 50  1  0
 28 51  1  6
 29 52  1  0
 30 53  1  1
 32 54  1  0
 32 55  1  0
 32 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₉

Average Mass

444.4360 Da

Monoisotopic Mass

444.14203 Da

IUPAC Name

7-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

Traditional Name

7-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3-(4-hydroxyphenyl)-6-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)OC1OC1=C(OC)C=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C23H24O9/c1-11-19(25)21(27)22(29-3)23(31-11)32-18-9-16-14(8-17(18)28-2)20(26)15(10-30-16)12-4-6-13(24)7-5-12/h4-11,19,21-25,27H,1-3H3/t11-,19-,21+,22+,23?/m0/s1

InChI Key

MKQKRADRKSIEPI-PJYZXVBCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces sp.	NPAtlas	14577698
Streptomyces sp. GT 51173	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	1.41	ALOGPS
logP	1.99	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.52 m³·mol⁻¹	ChemAxon
Polarizability	46.02 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

NPAtlas ID

NPA011171

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586195

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu JF, Wunderlich D, Sattler I, Thiericke R, Grabley S, Feng XZ: New 2-o-methylrhamno-isoflavones from Streptomyces sp. Nat Prod Res. 2003 Dec;17(6):451-8. doi: 10.1080/1478641031000120534. [PubMed:14577698 ]

Showing NP-Card for Daidzein G2 (NP0004968)

MOL for NP0004968 (Daidzein G2)

3D MOL for NP0004968 (Daidzein G2)

3D SDF for NP0004968 (Daidzein G2)

3D-SDF for NP0004968 (Daidzein G2)

PDB for NP0004968 (Daidzein G2)

3D PDB for NP0004968 (Daidzein G2)

SMILES for NP0004968 (Daidzein G2)

INCHI for NP0004968 (Daidzein G2)

Structure for NP0004968 (Daidzein G2)

3D Structure for NP0004968 (Daidzein G2)