NP-MRD: Showing NP-Card for Talosin B (NP0006736)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:40:42 UTC

Updated at

2021-07-15 16:55:39 UTC

NP-MRD ID

NP0006736

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talosin B

Provided By

NPAtlas

Description

Talosin B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Talosin B is found in Kitasatospora, Kitasatospora kifunensis and Streptomyces xanthophaeus MD865-C3. Talosin B was first documented in 2006 (PMID: 17191678). Based on a literature review very few articles have been published on talosin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118343D          

 70 74  0  0  0  0            999 V2000
   -7.8808    1.9351    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6283    0.6171    1.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7834   -0.4608    1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9722   -0.5483    0.2318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9163   -1.4193    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -1.0847    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    0.1682   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.3777   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -0.6363    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -0.4067   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.3109   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.4970   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    0.0288   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.2803   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -0.2161    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931   -0.0143    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    0.6710   -0.6378 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6021   -0.1497   -1.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -0.7619   -0.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1339   -1.9264   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837    0.2894    0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0190    0.7667   -0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    1.3654    0.9950 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0149    2.4534    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017    1.8692    0.0096 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8050    2.7554   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -0.9590    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.2016    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.9347    2.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -0.7011    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -0.9057    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -1.5709    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -1.8805    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -2.1317    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9132   -1.1306   -0.8392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1958   -1.5629   -1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8790   -0.0205   -1.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1454    0.9930   -1.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5517    0.4575    0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2362    1.6479   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3751    2.7203    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7605    2.3312    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714    1.7728    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2748    0.6581    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7181    0.4925   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    0.9955   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    1.3864   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251    0.7177   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8636   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    1.0855   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5287   -1.1403    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966   -2.6713   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9470   -1.5739   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914   -2.3677    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529   -0.1691    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    1.7274   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516    0.9256    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468    3.1365    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    2.3940    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    3.1359   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -1.3266    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -2.3194    3.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.6631    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -3.1339    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4552   -1.9625   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359   -2.3190   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6564   -0.4193   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2808    0.6374   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3284   -0.2955    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2137    1.5214   -0.2479 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  1  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39  2  1  0  0  0  0
 34  6  1  0  0  0  0
 31 10  1  0  0  0  0
 30 13  1  0  0  0  0
 25 17  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  1  0  0  0
  4 45  1  6  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
 11 48  1  0  0  0  0
 14 49  1  0  0  0  0
 17 50  1  6  0  0  0
 19 51  1  1  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  1  0  0  0
 22 56  1  0  0  0  0
 23 57  1  1  0  0  0
 24 58  1  0  0  0  0
 25 59  1  1  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 29 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  1  0  0  0
 36 66  1  0  0  0  0
 37 67  1  6  0  0  0
 38 68  1  0  0  0  0
 39 69  1  1  0  0  0
 40 70  1  0  0  0  0
M  END

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
   -7.8808    1.9351    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6283    0.6171    1.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7834   -0.4608    1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9722   -0.5483    0.2318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9163   -1.4193    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -1.0847    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    0.1682   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.3777   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -0.6363    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -0.4067   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.3109   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.4970   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    0.0288   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.2803   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -0.2161    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931   -0.0143    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    0.6710   -0.6378 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6021   -0.1497   -1.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -0.7619   -0.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1339   -1.9264   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837    0.2894    0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0190    0.7667   -0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    1.3654    0.9950 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0149    2.4534    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017    1.8692    0.0096 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8050    2.7554   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -0.9590    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.2016    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.9347    2.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -0.7011    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -0.9057    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -1.5709    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -1.8805    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -2.1317    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9132   -1.1306   -0.8392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1958   -1.5629   -1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8790   -0.0205   -1.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1454    0.9930   -1.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5517    0.4575    0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2362    1.6479   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3751    2.7203    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7605    2.3312    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714    1.7728    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2748    0.6581    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7181    0.4925   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    0.9955   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    1.3864   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251    0.7177   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8636   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    1.0855   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5287   -1.1403    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966   -2.6713   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9470   -1.5739   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914   -2.3677    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529   -0.1691    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    1.7274   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516    0.9256    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468    3.1365    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    2.3940    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    3.1359   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -1.3266    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -2.3194    3.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.6631    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -3.1339    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4552   -1.9625   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359   -2.3190   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6564   -0.4193   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2808    0.6374   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3284   -0.2955    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2137    1.5214   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 15 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  2  0
  4 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 34  6  1  0
 31 10  1  0
 30 13  1  0
 25 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  1
  4 45  1  6
  7 46  1  0
  8 47  1  0
 11 48  1  0
 14 49  1  0
 17 50  1  6
 19 51  1  1
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  1
 22 56  1  0
 23 57  1  1
 24 58  1  0
 25 59  1  1
 26 60  1  0
 27 61  1  0
 29 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  1
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  1
 40 70  1  0
M  END


  Mrv1652306242118343D          

 70 74  0  0  0  0            999 V2000
   -7.8808    1.9351    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6283    0.6171    1.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7834   -0.4608    1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9722   -0.5483    0.2318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9163   -1.4193    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -1.0847    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    0.1682   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.3777   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -0.6363    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -0.4067   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.3109   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.4970   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    0.0288   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.2803   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -0.2161    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931   -0.0143    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    0.6710   -0.6378 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6021   -0.1497   -1.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -0.7619   -0.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1339   -1.9264   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837    0.2894    0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0190    0.7667   -0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    1.3654    0.9950 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0149    2.4534    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017    1.8692    0.0096 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8050    2.7554   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -0.9590    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.2016    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.9347    2.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -0.7011    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -0.9057    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -1.5709    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -1.8805    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -2.1317    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9132   -1.1306   -0.8392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1958   -1.5629   -1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8790   -0.0205   -1.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1454    0.9930   -1.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5517    0.4575    0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2362    1.6479   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3751    2.7203    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7605    2.3312    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714    1.7728    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2748    0.6581    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7181    0.4925   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    0.9955   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    1.3864   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251    0.7177   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8636   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    1.0855   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5287   -1.1403    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966   -2.6713   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9470   -1.5739   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914   -2.3677    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529   -0.1691    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    1.7274   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516    0.9256    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468    3.1365    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    2.3940    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    3.1359   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -1.3266    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -2.3194    3.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.6631    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -3.1339    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4552   -1.9625   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359   -2.3190   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6564   -0.4193   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2808    0.6374   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3284   -0.2955    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2137    1.5214   -0.2479 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  1  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39  2  1  0  0  0  0
 34  6  1  0  0  0  0
 31 10  1  0  0  0  0
 30 13  1  0  0  0  0
 25 17  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  1  0  0  0
  4 45  1  6  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
 11 48  1  0  0  0  0
 14 49  1  0  0  0  0
 17 50  1  6  0  0  0
 19 51  1  1  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  1  0  0  0
 22 56  1  0  0  0  0
 23 57  1  1  0  0  0
 24 58  1  0  0  0  0
 25 59  1  1  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 29 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  1  0  0  0
 36 66  1  0  0  0  0
 37 67  1  6  0  0  0
 38 68  1  0  0  0  0
 39 69  1  1  0  0  0
 40 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006736

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C(=C([H])OC2=C([H])C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O13/c1-10-19(29)22(32)24(34)26(37-10)39-13-5-3-12(4-6-13)15-9-36-17-8-14(7-16(28)18(17)21(15)31)40-27-25(35)23(33)20(30)11(2)38-27/h3-11,19-20,22-30,32-35H,1-2H3/t10-,11-,19+,20+,22+,23+,24+,25+,26-,27-/m0/s1

> <INCHI_KEY>
GJBRADPPUCQNGC-YYMHJPMMSA-N

> <FORMULA>
C27H30O13

> <MOLECULAR_WEIGHT>
562.524

> <EXACT_MASS>
562.168641026

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.04779826828751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.6345561363333339

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912599668737037

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.282023986118184

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003585840687

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
132.88430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-(4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
   -7.8808    1.9351    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6283    0.6171    1.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7834   -0.4608    1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9722   -0.5483    0.2318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9163   -1.4193    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -1.0847    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    0.1682   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.3777   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -0.6363    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -0.4067   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.3109   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.4970   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    0.0288   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.2803   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -0.2161    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931   -0.0143    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    0.6710   -0.6378 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6021   -0.1497   -1.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -0.7619   -0.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1339   -1.9264   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837    0.2894    0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0190    0.7667   -0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    1.3654    0.9950 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0149    2.4534    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017    1.8692    0.0096 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8050    2.7554   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -0.9590    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.2016    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.9347    2.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -0.7011    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -0.9057    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -1.5709    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -1.8805    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -2.1317    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9132   -1.1306   -0.8392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1958   -1.5629   -1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8790   -0.0205   -1.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1454    0.9930   -1.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5517    0.4575    0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2362    1.6479   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3751    2.7203    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7605    2.3312    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714    1.7728    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2748    0.6581    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7181    0.4925   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    0.9955   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    1.3864   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251    0.7177   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8636   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    1.0855   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5287   -1.1403    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966   -2.6713   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9470   -1.5739   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914   -2.3677    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529   -0.1691    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    1.7274   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516    0.9256    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468    3.1365    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    2.3940    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    3.1359   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -1.3266    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -2.3194    3.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.6631    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -3.1339    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4552   -1.9625   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359   -2.3190   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6564   -0.4193   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2808    0.6374   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3284   -0.2955    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2137    1.5214   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 15 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  2  0
  4 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 34  6  1  0
 31 10  1  0
 30 13  1  0
 25 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  1
  4 45  1  6
  7 46  1  0
  8 47  1  0
 11 48  1  0
 14 49  1  0
 17 50  1  6
 19 51  1  1
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  1
 22 56  1  0
 23 57  1  1
 24 58  1  0
 25 59  1  1
 26 60  1  0
 27 61  1  0
 29 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  1
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  1
 40 70  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      -7.881   1.935   1.196  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.628   0.617   1.229  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.783  -0.461   1.380  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.972  -0.548   0.232  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.916  -1.419   0.388  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.595  -1.085   0.247  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.118   0.168  -0.070  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.750   0.378  -0.184  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.873  -0.636   0.014  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.425  -0.407  -0.107  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.130   0.311  -1.147  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.436   0.497  -1.224  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.285   0.029  -0.344  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.653   0.280  -0.514  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.536  -0.216   0.417  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.893  -0.014   0.323  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.616   0.671  -0.638  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.602  -0.150  -1.242  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.284  -0.762  -0.189  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.134  -1.926  -0.671  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.184   0.289   0.433  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.019   0.767  -0.573  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.306   1.365   0.995  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.015   2.453   1.487  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.302   1.869   0.010  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.805   2.755  -0.915  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.040  -0.959   1.506  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.700  -1.202   1.667  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.270  -1.935   2.752  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.824  -0.701   0.731  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.465  -0.906   0.828  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.005  -1.571   1.801  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.364  -1.881   0.330  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.684  -2.132   0.451  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.913  -1.131  -0.839  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.196  -1.563  -1.936  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.879  -0.021  -1.185  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.145   0.993  -1.800  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.552   0.458   0.061  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.236   1.648  -0.170  0.00  0.00           O+0
HETATM   41  H   UNK     0      -8.375   2.720   1.804  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.761   2.331   0.167  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.871   1.773   1.664  0.00  0.00           H+0
HETATM   44  H   UNK     0      -9.275   0.658   2.150  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.718   0.493  -0.025  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.821   0.996  -0.232  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.413   1.386  -0.437  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.525   0.718  -1.898  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.987   0.864  -1.379  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.940   1.085  -1.404  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.529  -1.140   0.515  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.497  -2.671  -1.163  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.947  -1.574  -1.331  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.591  -2.368   0.245  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.753  -0.169   1.266  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.896   1.727  -0.725  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.752   0.926   1.860  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.347   3.136   1.745  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.488   2.394   0.587  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.032   3.136  -1.410  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.774  -1.327   2.208  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.852  -2.319   3.456  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.607  -2.663   0.479  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.041  -3.134   0.704  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.455  -1.962  -0.331  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.636  -2.319  -1.648  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.656  -0.419  -1.876  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.281   0.637  -2.178  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.328  -0.296   0.338  0.00  0.00           H+0
HETATM   70  H   UNK     0     -11.214   1.521  -0.248  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   39   44                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   35   45                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8   46                                                  
CONECT    8    7    9   47                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15   49                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25   50                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21   51                                             
CONECT   20   19   52   53   54                                             
CONECT   21   19   22   23   55                                             
CONECT   22   21   56                                                       
CONECT   23   21   24   25   57                                             
CONECT   24   23   58                                                       
CONECT   25   23   26   17   59                                             
CONECT   26   25   60                                                       
CONECT   27   15   28   61                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   62                                                       
CONECT   30   28   31   13                                                  
CONECT   31   30   32   10                                                  
CONECT   32   31                                                            
CONECT   33    9   34   63                                                  
CONECT   34   33    6   64                                                  
CONECT   35    4   36   37   65                                             
CONECT   36   35   66                                                       
CONECT   37   35   38   39   67                                             
CONECT   38   37   68                                                       
CONECT   39   37   40    2   69                                             
CONECT   40   39   70                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   11                                                            
CONECT   49   14                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   29                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END

RDKit          3D

70 74  0  0  0  0  0  0  0  0999 V2000
   -7.8808    1.9351    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6283    0.6171    1.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7834   -0.4608    1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9722   -0.5483    0.2318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9163   -1.4193    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -1.0847    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    0.1682   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.3777   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -0.6363    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -0.4067   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.3109   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.4970   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    0.0288   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.2803   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -0.2161    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931   -0.0143    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    0.6710   -0.6378 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6021   -0.1497   -1.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -0.7619   -0.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1339   -1.9264   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837    0.2894    0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0190    0.7667   -0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    1.3654    0.9950 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0149    2.4534    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017    1.8692    0.0096 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8050    2.7554   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -0.9590    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.2016    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.9347    2.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -0.7011    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -0.9057    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -1.5709    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -1.8805    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -2.1317    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9132   -1.1306   -0.8392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1958   -1.5629   -1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8790   -0.0205   -1.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1454    0.9930   -1.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5517    0.4575    0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2362    1.6479   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3751    2.7203    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7605    2.3312    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714    1.7728    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2748    0.6581    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7181    0.4925   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    0.9955   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    1.3864   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251    0.7177   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8636   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    1.0855   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5287   -1.1403    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966   -2.6713   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9470   -1.5739   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914   -2.3677    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529   -0.1691    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    1.7274   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516    0.9256    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468    3.1365    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    2.3940    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    3.1359   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -1.3266    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -2.3194    3.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.6631    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -3.1339    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4552   -1.9625   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359   -2.3190   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6564   -0.4193   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2808    0.6374   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3284   -0.2955    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2137    1.5214   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 15 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  2  0
  4 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 34  6  1  0
 31 10  1  0
 30 13  1  0
 25 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  1
  4 45  1  6
  7 46  1  0
  8 47  1  0
 11 48  1  0
 14 49  1  0
 17 50  1  6
 19 51  1  1
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  1
 22 56  1  0
 23 57  1  1
 24 58  1  0
 25 59  1  1
 26 60  1  0
 27 61  1  0
 29 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  1
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  1
 40 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Genistein-4',7-di-alpha-L-6-deoxy-talopyranoside	ChEBI
Genistein-4',7-di-a-L-6-deoxy-talopyranoside	Generator
Genistein-4',7-di-α-L-6-deoxy-talopyranoside	Generator
Genistein 4',7'-di-alpha-L-6-deoxytalopyranoside	MeSH
Genistein 4',7'-bis(6-deoxytalopyranoside)	MeSH

Chemical Formula

C₂₇H₃₀O₁₃

Average Mass

562.5240 Da

Monoisotopic Mass

562.16864 Da

IUPAC Name

5-hydroxy-7-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-(4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

5-hydroxy-7-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-(4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=CC=C(C=C2)C2=COC3=CC(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)[C@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O13/c1-10-19(29)22(32)24(34)26(37-10)39-13-5-3-12(4-6-13)15-9-36-17-8-14(7-16(28)18(17)21(15)31)40-27-25(35)23(33)20(30)11(2)38-27/h3-11,19-20,22-30,32-35H,1-2H3/t10-,11-,19+,20+,22+,23+,24+,25+,26-,27-/m0/s1

InChI Key

GJBRADPPUCQNGC-YYMHJPMMSA-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
Kitasatospora	NPAtlas	17191678
Kitasatospora kifunensis	LOTUS Database	35616633
Streptomyces xanthophaeus MD865-C3	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	0.54	ALOGPS
logP	0.63	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.28	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.88 m³·mol⁻¹	ChemAxon
Polarizability	57.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013554

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17250051

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16091460

PDB ID

Not Available

ChEBI ID

66187

Good Scents ID

Not Available

References

General References

Yoon TM, Kim JW, Kim JG, Kim WG, Suh JW: Talosins A and B: new isoflavonol glycosides with potent antifungal activity from Kitasatospora kifunensis MJM341. I. Taxonomy, fermentation, isolation, and biological activities. J Antibiot (Tokyo). 2006 Oct;59(10):633-9. doi: 10.1038/ja.2006.84. [PubMed:17191678 ]

Showing NP-Card for Talosin B (NP0006736)

MOL for NP0006736 (Talosin B)

3D MOL for NP0006736 (Talosin B)

3D SDF for NP0006736 (Talosin B)

3D-SDF for NP0006736 (Talosin B)

PDB for NP0006736 (Talosin B)

3D PDB for NP0006736 (Talosin B)

SMILES for NP0006736 (Talosin B)

INCHI for NP0006736 (Talosin B)

Structure for NP0006736 (Talosin B)

3D Structure for NP0006736 (Talosin B)