NP-MRD: Showing NP-Card for 2R*,3S*-toxol-7-O-beta-D-glucopyranoside (NP0040912)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:57:07 UTC

Updated at

2021-06-30 00:15:08 UTC

NP-MRD ID

NP0040912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2R*,3S*-toxol-7-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

2R*,3S*-toxol-7-O-beta-D-glucopyranoside is found in Eupatorium coelestinum. 2R*,3S*-toxol-7-O-beta-D-glucopyranoside was first documented in 2011 (Hang, D. T. T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100573D          

 52 54  0  0  0  0            999 V2000
    1.6477   -3.0997    1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -3.0720    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -3.7007   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -2.3763    1.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9166   -1.4184    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -1.3576    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -0.3930   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.6982   -1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.0757   -1.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9315    1.4725    0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    1.8133    0.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6579    2.0743    1.9233 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2342    0.9264    2.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.0386   -0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2039    3.3579   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    2.7643   -1.8866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6923    3.9661   -2.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    2.2795   -2.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1716    1.9453   -3.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.5304   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -1.6025    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395   -1.7618    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3986   -0.6218   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -2.8169    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -2.5635    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -2.4227    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -3.3279    1.2949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1877   -3.6985    2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -3.5795    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380   -2.6233    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -2.9516   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -4.1512   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -4.4917   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.8004    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.2520   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    0.9451    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    2.9198    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    2.2711    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    0.6924    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    3.9161   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    4.0305   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    2.0291   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    3.7743   -3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    3.0943   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.5301   -3.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    0.2173   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3266   -0.5305   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4415   -0.8227   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082    0.3115    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -3.4049    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -4.2248    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -4.1769    2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0  0  0  0
 20  7  1  0  0  0  0
  7  6  2  0  0  0  0
 14 11  1  0  0  0  0
 26 25  2  0  0  0  0
 25 21  1  0  0  0  0
 26  6  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 27  1  0  0  0  0
 27 26  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  1  0  0  0  0
  9 18  1  0  0  0  0
  4  2  1  0  0  0  0
 18 16  1  0  0  0  0
  2  3  1  0  0  0  0
 21 20  2  0  0  0  0
  2  1  2  3  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
  9 35  1  6  0  0  0
 14 40  1  1  0  0  0
 15 41  1  0  0  0  0
 16 42  1  6  0  0  0
 17 43  1  0  0  0  0
 18 44  1  1  0  0  0
 19 45  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 11 36  1  6  0  0  0
 13 39  1  0  0  0  0
 20 46  1  0  0  0  0
 25 50  1  0  0  0  0
  4 34  1  1  0  0  0
 27 51  1  6  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 28 52  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.6477   -3.0997    1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -3.0720    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -3.7007   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -2.3763    1.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9166   -1.4184    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -1.3576    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -0.3930   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.6982   -1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.0757   -1.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9315    1.4725    0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    1.8133    0.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6579    2.0743    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342    0.9264    2.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.0386   -0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2039    3.3579   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    2.7643   -1.8866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6923    3.9661   -2.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    2.2795   -2.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1716    1.9453   -3.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.5304   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -1.6025    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395   -1.7618    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3986   -0.6218   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -2.8169    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -2.5635    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -2.4227    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -3.3279    1.2949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1877   -3.6985    2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -3.5795    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380   -2.6233    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -2.9516   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -4.1512   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -4.4917   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.8004    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.2520   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    0.9451    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    2.9198    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    2.2711    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    0.6924    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    3.9161   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    4.0305   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    2.0291   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    3.7743   -3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    3.0943   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.5301   -3.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    0.2173   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3266   -0.5305   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4415   -0.8227   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082    0.3115    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -3.4049    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -4.2248    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -4.1769    2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0
 20  7  1  0
  7  6  2  0
 14 11  1  0
 26 25  2  0
 25 21  1  0
 26  6  1  0
 11 10  1  0
 10  9  1  0
 14 15  1  0
 16 17  1  0
  6  5  1  0
  5  4  1  0
  4 27  1  0
 27 26  1  0
  7  8  1  0
 18 19  1  0
 21 22  1  0
 22 24  2  0
 22 23  1  0
 12 13  1  0
 27 28  1  0
  9 18  1  0
  4  2  1  0
 18 16  1  0
  2  3  1  0
 21 20  2  0
  2  1  2  3
 11 12  1  0
  9  8  1  0
  9 35  1  6
 14 40  1  1
 15 41  1  0
 16 42  1  6
 17 43  1  0
 18 44  1  1
 19 45  1  0
 12 37  1  0
 12 38  1  0
 11 36  1  6
 13 39  1  0
 20 46  1  0
 25 50  1  0
  4 34  1  1
 27 51  1  6
 23 47  1  0
 23 48  1  0
 23 49  1  0
 28 52  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  1 29  1  0
  1 30  1  0
M  END


  Mrv1652306212100573D          

 52 54  0  0  0  0            999 V2000
    1.6477   -3.0997    1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -3.0720    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -3.7007   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -2.3763    1.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9166   -1.4184    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -1.3576    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -0.3930   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.6982   -1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.0757   -1.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9315    1.4725    0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    1.8133    0.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6579    2.0743    1.9233 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2342    0.9264    2.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.0386   -0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2039    3.3579   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    2.7643   -1.8866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6923    3.9661   -2.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    2.2795   -2.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1716    1.9453   -3.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.5304   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -1.6025    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395   -1.7618    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3986   -0.6218   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -2.8169    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -2.5635    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -2.4227    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -3.3279    1.2949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1877   -3.6985    2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -3.5795    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380   -2.6233    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -2.9516   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -4.1512   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -4.4917   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.8004    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.2520   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    0.9451    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    2.9198    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    2.2711    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    0.6924    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    3.9161   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    4.0305   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    2.0291   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    3.7743   -3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    3.0943   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.5301   -3.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    0.2173   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3266   -0.5305   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4415   -0.8227   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082    0.3115    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -3.4049    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -4.2248    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -4.1769    2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0  0  0  0
 20  7  1  0  0  0  0
  7  6  2  0  0  0  0
 14 11  1  0  0  0  0
 26 25  2  0  0  0  0
 25 21  1  0  0  0  0
 26  6  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 27  1  0  0  0  0
 27 26  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  1  0  0  0  0
  9 18  1  0  0  0  0
  4  2  1  0  0  0  0
 18 16  1  0  0  0  0
  2  3  1  0  0  0  0
 21 20  2  0  0  0  0
  2  1  2  3  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
  9 35  1  6  0  0  0
 14 40  1  1  0  0  0
 15 41  1  0  0  0  0
 16 42  1  6  0  0  0
 17 43  1  0  0  0  0
 18 44  1  1  0  0  0
 19 45  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 11 36  1  6  0  0  0
 13 39  1  0  0  0  0
 20 46  1  0  0  0  0
 25 50  1  0  0  0  0
  4 34  1  1  0  0  0
 27 51  1  6  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 28 52  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3O[C@]([H])(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C3=C([H])C(=C2[H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O9/c1-7(2)17-13(22)10-4-9(8(3)21)5-11(18(10)28-17)26-19-16(25)15(24)14(23)12(6-20)27-19/h4-5,12-17,19-20,22-25H,1,6H2,2-3H3/t12-,13+,14-,15+,16-,17-,19-/m1/s1

> <INCHI_KEY>
NDBSNWISUWJSBU-ONUXDVOWSA-N

> <FORMULA>
C19H24O9

> <MOLECULAR_WEIGHT>
396.392

> <EXACT_MASS>
396.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.95882754050923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3S)-3-hydroxy-2-(prop-1-en-2-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.0431408216666669

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.83922346788636

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.132846878513279

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354919416

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
94.68129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3S)-3-hydroxy-2-(prop-1-en-2-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-5-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.6477   -3.0997    1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -3.0720    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -3.7007   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -2.3763    1.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9166   -1.4184    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -1.3576    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -0.3930   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.6982   -1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.0757   -1.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9315    1.4725    0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    1.8133    0.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6579    2.0743    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342    0.9264    2.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.0386   -0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2039    3.3579   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    2.7643   -1.8866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6923    3.9661   -2.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    2.2795   -2.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1716    1.9453   -3.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.5304   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -1.6025    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395   -1.7618    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3986   -0.6218   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -2.8169    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -2.5635    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -2.4227    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -3.3279    1.2949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1877   -3.6985    2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -3.5795    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380   -2.6233    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -2.9516   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -4.1512   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -4.4917   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.8004    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.2520   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    0.9451    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    2.9198    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    2.2711    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    0.6924    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    3.9161   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    4.0305   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    2.0291   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    3.7743   -3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    3.0943   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.5301   -3.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    0.2173   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3266   -0.5305   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4415   -0.8227   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082    0.3115    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -3.4049    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -4.2248    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -4.1769    2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0
 20  7  1  0
  7  6  2  0
 14 11  1  0
 26 25  2  0
 25 21  1  0
 26  6  1  0
 11 10  1  0
 10  9  1  0
 14 15  1  0
 16 17  1  0
  6  5  1  0
  5  4  1  0
  4 27  1  0
 27 26  1  0
  7  8  1  0
 18 19  1  0
 21 22  1  0
 22 24  2  0
 22 23  1  0
 12 13  1  0
 27 28  1  0
  9 18  1  0
  4  2  1  0
 18 16  1  0
  2  3  1  0
 21 20  2  0
  2  1  2  3
 11 12  1  0
  9  8  1  0
  9 35  1  6
 14 40  1  1
 15 41  1  0
 16 42  1  6
 17 43  1  0
 18 44  1  1
 19 45  1  0
 12 37  1  0
 12 38  1  0
 11 36  1  6
 13 39  1  0
 20 46  1  0
 25 50  1  0
  4 34  1  1
 27 51  1  6
 23 47  1  0
 23 48  1  0
 23 49  1  0
 28 52  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  1 29  1  0
  1 30  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.648  -3.100   1.848  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.665  -3.072   0.931  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.851  -3.701  -0.424  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.657  -2.376   1.206  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.917  -1.418   0.148  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.287  -1.358   0.071  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.028  -0.393  -0.596  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.574   0.698  -1.281  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.199   1.076  -1.112  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.932   1.472   0.237  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.455   1.813   0.428  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.658   2.074   1.923  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.234   0.926   2.666  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.817   3.039  -0.417  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.204   3.358  -0.301  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.484   2.764  -1.887  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.692   3.966  -2.646  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.957   2.280  -2.046  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.172   1.945  -3.428  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.425  -0.530  -0.595  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.055  -1.603   0.068  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.540  -1.762   0.074  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.399  -0.622  -0.407  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.040  -2.817   0.458  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.282  -2.563   0.730  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.903  -2.423   0.724  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.871  -3.328   1.295  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.188  -3.699   2.627  0.00  0.00           O+0
HETATM   29  H   UNK     0       2.602  -3.579   1.649  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.538  -2.623   2.819  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.746  -2.952  -1.215  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.844  -4.151  -0.531  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.115  -4.492  -0.592  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.573  -1.800   2.140  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.552   0.252  -1.439  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.068   0.945   0.152  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.051   2.920   2.263  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.707   2.271   2.163  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.638   0.692   2.292  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.252   3.916  -0.079  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.373   4.030  -0.992  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.185   2.029  -2.303  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.324   3.774  -3.533  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.654   3.094  -1.812  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.055   1.530  -3.470  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.010   0.217  -1.123  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.327  -0.531  -1.493  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.441  -0.823  -0.142  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.108   0.312   0.083  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.745  -3.405   1.241  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.777  -4.225   0.675  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.416  -4.177   2.977  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   31   32   33                                             
CONECT    4    5   27    2   34                                             
CONECT    5    6    4                                                       
CONECT    6    7   26    5                                                  
CONECT    7   20    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9   10   18    8   35                                             
CONECT   10   11    9                                                       
CONECT   11   14   10   12   36                                             
CONECT   12   13   11   37   38                                             
CONECT   13   12   39                                                       
CONECT   14   16   11   15   40                                             
CONECT   15   14   41                                                       
CONECT   16   14   17   18   42                                             
CONECT   17   16   43                                                       
CONECT   18   19    9   16   44                                             
CONECT   19   18   45                                                       
CONECT   20    7   21   46                                                  
CONECT   21   25   22   20                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   47   48   49                                             
CONECT   24   22                                                            
CONECT   25   26   21   50                                                  
CONECT   26   25    6   27                                                  
CONECT   27    4   26   28   51                                             
CONECT   28   27   52                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
    1.6477   -3.0997    1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -3.0720    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -3.7007   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -2.3763    1.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9166   -1.4184    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -1.3576    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -0.3930   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.6982   -1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.0757   -1.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9315    1.4725    0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    1.8133    0.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6579    2.0743    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342    0.9264    2.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.0386   -0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2039    3.3579   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    2.7643   -1.8866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6923    3.9661   -2.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    2.2795   -2.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1716    1.9453   -3.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.5304   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -1.6025    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395   -1.7618    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3986   -0.6218   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -2.8169    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -2.5635    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -2.4227    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -3.3279    1.2949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1877   -3.6985    2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -3.5795    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380   -2.6233    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -2.9516   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -4.1512   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -4.4917   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.8004    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.2520   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    0.9451    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    2.9198    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    2.2711    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    0.6924    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    3.9161   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    4.0305   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    2.0291   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    3.7743   -3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    3.0943   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.5301   -3.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    0.2173   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3266   -0.5305   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4415   -0.8227   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082    0.3115    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -3.4049    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -4.2248    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -4.1769    2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0
 20  7  1  0
  7  6  2  0
 14 11  1  0
 26 25  2  0
 25 21  1  0
 26  6  1  0
 11 10  1  0
 10  9  1  0
 14 15  1  0
 16 17  1  0
  6  5  1  0
  5  4  1  0
  4 27  1  0
 27 26  1  0
  7  8  1  0
 18 19  1  0
 21 22  1  0
 22 24  2  0
 22 23  1  0
 12 13  1  0
 27 28  1  0
  9 18  1  0
  4  2  1  0
 18 16  1  0
  2  3  1  0
 21 20  2  0
  2  1  2  3
 11 12  1  0
  9  8  1  0
  9 35  1  6
 14 40  1  1
 15 41  1  0
 16 42  1  6
 17 43  1  0
 18 44  1  1
 19 45  1  0
 12 37  1  0
 12 38  1  0
 11 36  1  6
 13 39  1  0
 20 46  1  0
 25 50  1  0
  4 34  1  1
 27 51  1  6
 23 47  1  0
 23 48  1  0
 23 49  1  0
 28 52  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₉

Average Mass

396.3920 Da

Monoisotopic Mass

396.14203 Da

IUPAC Name

1-[(2R,3S)-3-hydroxy-2-(prop-1-en-2-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one

Traditional Name

1-[(2R,3S)-3-hydroxy-2-(prop-1-en-2-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-5-yl]ethanone

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3O[C@]([H])(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C3=C([H])C(=C2[H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C19H24O9/c1-7(2)17-13(22)10-4-9(8(3)21)5-11(18(10)28-17)26-19-16(25)15(24)14(23)12(6-20)27-19/h4-5,12-17,19-20,22-25H,1,6H2,2-3H3/t12-,13+,14-,15+,16-,17-,19-/m1/s1

InChI Key

NDBSNWISUWJSBU-ONUXDVOWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Conoclinium coelestinum	JEOL database	Hang, D. T. T., et al, Phyto. Lett. 4, 377 (2011)

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	-0.82	ALOGPS
logP	-1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.68 m³·mol⁻¹	ChemAxon
Polarizability	39.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Hang, D. T. T., et al. (2011). Hang, D. T. T., et al, Phyto. Lett. 4, 377 (2011). Phyto. Lett..

Showing NP-Card for 2R*,3S*-toxol-7-O-beta-D-glucopyranoside (NP0040912)

MOL for NP0040912 (2R*,3S*-toxol-7-O-beta-D-glucopyranoside)

3D MOL for NP0040912 (2R*,3S*-toxol-7-O-beta-D-glucopyranoside)

3D SDF for NP0040912 (2R*,3S*-toxol-7-O-beta-D-glucopyranoside)

3D-SDF for NP0040912 (2R*,3S*-toxol-7-O-beta-D-glucopyranoside)

PDB for NP0040912 (2R*,3S*-toxol-7-O-beta-D-glucopyranoside)

3D PDB for NP0040912 (2R*,3S*-toxol-7-O-beta-D-glucopyranoside)

SMILES for NP0040912 (2R*,3S*-toxol-7-O-beta-D-glucopyranoside)

INCHI for NP0040912 (2R*,3S*-toxol-7-O-beta-D-glucopyranoside)

Structure for NP0040912 (2R*,3S*-toxol-7-O-beta-D-glucopyranoside)

3D Structure for NP0040912 (2R*,3S*-toxol-7-O-beta-D-glucopyranoside)

Showing NP-Card for 2R,3S-toxol-7-O-beta-D-glucopyranoside (NP0040912)

MOL for NP0040912 (2R,3S-toxol-7-O-beta-D-glucopyranoside)

3D MOL for NP0040912 (2R,3S-toxol-7-O-beta-D-glucopyranoside)

3D SDF for NP0040912 (2R,3S-toxol-7-O-beta-D-glucopyranoside)

3D-SDF for NP0040912 (2R,3S-toxol-7-O-beta-D-glucopyranoside)

PDB for NP0040912 (2R,3S-toxol-7-O-beta-D-glucopyranoside)

3D PDB for NP0040912 (2R,3S-toxol-7-O-beta-D-glucopyranoside)

SMILES for NP0040912 (2R,3S-toxol-7-O-beta-D-glucopyranoside)

INCHI for NP0040912 (2R,3S-toxol-7-O-beta-D-glucopyranoside)

Structure for NP0040912 (2R,3S-toxol-7-O-beta-D-glucopyranoside)

3D Structure for NP0040912 (2R,3S-toxol-7-O-beta-D-glucopyranoside)