NP-MRD: Showing NP-Card for Patientoside A (NP0011781)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 21:21:56 UTC

Updated at

2021-07-15 17:09:54 UTC

NP-MRD ID

NP0011781

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Patientoside A

Provided By

NPAtlas

Description

CHEMBL2397917 belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Patientoside A is found in Aspergillus fumigatus and Rumex patientia . Based on a literature review very few articles have been published on CHEMBL2397917.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116583D          

 56 59  0  0  0  0            999 V2000
   -2.8101    5.5230   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    4.5269    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    3.2151   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    2.8989   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    1.5954   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.2824   -2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    0.6227   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    0.9173    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    2.2247    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -0.0995    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2704    0.0871    1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.0580   -0.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6277   -0.9926    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -0.8886    0.4277 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2869   -0.6094    1.8792 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6612   -0.4955    2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.0793   -0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4471   -0.6039   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.0339   -1.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3530    2.2597   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    1.2583   -0.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7463    2.1400   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.5051    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -2.4907    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -3.8407    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -4.9080    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -4.1383   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -3.1499   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -3.5515   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -1.8297   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.7617   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -0.9900   -1.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    5.7708   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    5.2067    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    6.4736    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    3.6762   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832    2.0032   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    2.5537    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -0.3861    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -0.4209   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -1.9184    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -1.4302    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.3224    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -1.2300    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.6820    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -1.4334   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.6068   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    2.3511   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    1.7167    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    2.9384   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -2.3009    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -5.2719    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -5.7849    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -4.5569    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -5.1848   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -3.1350   -2.1511 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
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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  3  1  0  0  0  0
 21 12  1  0  0  0  0
 30 23  1  0  0  0  0
 31  7  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
  6 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  6  0  0  0
 14 41  1  6  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
 18 46  1  0  0  0  0
 19 47  1  6  0  0  0
 20 48  1  0  0  0  0
 21 49  1  1  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.8101    5.5230   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    4.5269    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    3.2151   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    2.8989   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    1.5954   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.2824   -2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    0.6227   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    0.9173    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    2.2247    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -0.0995    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2704    0.0871    1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.0580   -0.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6277   -0.9926    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -0.8886    0.4277 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2869   -0.6094    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -0.4955    2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.0793   -0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4471   -0.6039   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.0339   -1.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3530    2.2597   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    1.2583   -0.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7463    2.1400   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.5051    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -2.4907    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -3.8407    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -4.9080    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -4.1383   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -3.1499   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -3.5515   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -1.8297   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.7617   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -0.9900   -1.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    5.7708   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    5.2067    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    6.4736    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    3.6762   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832    2.0032   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    2.5537    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -0.3861    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -0.4209   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -1.9184    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -1.4302    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.3224    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -1.2300    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.6820    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -1.4334   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.6068   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    2.3511   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    1.7167    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    2.9384   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -2.3009    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -5.2719    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -5.7849    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -4.5569    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -5.1848   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -3.1350   -2.1511 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  9  3  1  0
 21 12  1  0
 30 23  1  0
 31  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  6
 14 41  1  6
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  1
 18 46  1  0
 19 47  1  6
 20 48  1  0
 21 49  1  1
 22 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
M  END


  Mrv1652306242116583D          

 56 59  0  0  0  0            999 V2000
   -2.8101    5.5230   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    4.5269    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    3.2151   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    2.8989   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    1.5954   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.2824   -2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    0.6227   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    0.9173    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    2.2247    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -0.0995    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2704    0.0871    1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.0580   -0.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6277   -0.9926    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -0.8886    0.4277 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2869   -0.6094    1.8792 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6612   -0.4955    2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.0793   -0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4471   -0.6039   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.0339   -1.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3530    2.2597   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    1.2583   -0.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7463    2.1400   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.5051    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -2.4907    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -3.8407    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -4.9080    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -4.1383   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -3.1499   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -3.5515   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -1.8297   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.7617   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -0.9900   -1.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    5.7708   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    5.2067    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    6.4736    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    3.6762   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832    2.0032   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    2.5537    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -0.3861    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -0.4209   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -1.9184    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -1.4302    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.3224    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -1.2300    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.6820    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -1.4334   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.6068   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    2.3511   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    1.7167    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    2.9384   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -2.3009    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -5.2719    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -5.7849    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -4.5569    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -5.1848   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -3.1350   -2.1511 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
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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  3  1  0  0  0  0
 21 12  1  0  0  0  0
 30 23  1  0  0  0  0
 31  7  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
  6 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  6  0  0  0
 14 41  1  6  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
 18 46  1  0  0  0  0
 19 47  1  6  0  0  0
 20 48  1  0  0  0  0
 21 49  1  1  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(O[H])C([H])=C(C([H])=C3[C@](O[H])(C2=C([H])C(OC([H])([H])[H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-8-3-10-15(12(24)4-8)18(27)16-11(5-9(31-2)6-13(16)25)22(10,30)21-20(29)19(28)17(26)14(7-23)32-21/h3-6,14,17,19-21,23-26,28-30H,7H2,1-2H3/t14-,17-,19+,20-,21-,22+/m1/s1

> <INCHI_KEY>
YRIBLYNKVATTRE-RURWLCLQSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.424

> <EXACT_MASS>
448.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.41527772810964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
0.6298388963333333

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.918544924996114

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.251025058648771

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978935182042534

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
109.82569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.8101    5.5230   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    4.5269    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    3.2151   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    2.8989   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    1.5954   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.2824   -2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    0.6227   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    0.9173    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    2.2247    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -0.0995    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2704    0.0871    1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.0580   -0.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6277   -0.9926    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -0.8886    0.4277 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2869   -0.6094    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -0.4955    2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.0793   -0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4471   -0.6039   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.0339   -1.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3530    2.2597   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    1.2583   -0.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7463    2.1400   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.5051    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -2.4907    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -3.8407    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -4.9080    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -4.1383   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -3.1499   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -3.5515   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -1.8297   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.7617   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -0.9900   -1.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    5.7708   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    5.2067    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    6.4736    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    3.6762   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832    2.0032   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    2.5537    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -0.3861    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -0.4209   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -1.9184    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -1.4302    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.3224    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -1.2300    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.6820    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -1.4334   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.6068   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    2.3511   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    1.7167    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    2.9384   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -2.3009    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -5.2719    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -5.7849    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -4.5569    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -5.1848   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -3.1350   -2.1511 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  9  3  1  0
 21 12  1  0
 30 23  1  0
 31  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  6
 14 41  1  6
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  1
 18 46  1  0
 19 47  1  6
 20 48  1  0
 21 49  1  1
 22 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 29 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      -2.810   5.523  -0.075  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.942   4.527   0.411  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.142   3.215  -0.002  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.158   2.899  -0.860  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.332   1.595  -1.248  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.366   1.282  -2.119  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.472   0.623  -0.762  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.442   0.917   0.097  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.282   2.225   0.479  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.500  -0.100   0.551  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.270   0.087   1.889  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.820  -0.058  -0.222  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.628  -0.993   0.281  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.944  -0.889   0.428  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.287  -0.609   1.879  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.661  -0.496   2.062  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.668   0.079  -0.448  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.447  -0.604  -1.380  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.759   1.034  -1.158  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.353   2.260  -1.441  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.456   1.258  -0.356  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.746   2.140  -1.200  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.981  -1.505   0.332  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.270  -2.491   0.996  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.571  -3.841   0.808  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.191  -4.908   1.519  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.591  -4.138  -0.054  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.327  -3.150  -0.736  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.324  -3.551  -1.573  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.009  -1.830  -0.529  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.788  -0.762  -1.107  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.741  -0.990  -1.908  0.00  0.00           O+0
HETATM   33  H   UNK     0      -2.664   5.771  -1.130  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.866   5.207   0.116  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.677   6.474   0.498  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.826   3.676  -1.233  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.983   2.003  -2.464  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.501   2.554   1.166  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.460  -0.386   2.300  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.548  -0.421  -1.287  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.386  -1.918   0.247  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.922  -1.430   2.543  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.799   0.322   2.241  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.009  -1.230   2.610  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.371   0.682   0.162  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.828  -1.433  -0.995  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.419   0.607  -2.123  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.260   2.351  -1.074  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.732   1.717   0.605  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.346   2.938  -1.291  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.525  -2.301   1.692  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.053  -5.272   0.960  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.486  -5.785   1.727  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.505  -4.557   2.539  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.835  -5.185  -0.210  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.969  -3.135  -2.151  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   37                                                       
CONECT    7    5    8   31                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3   38                                                  
CONECT   10    8   11   12   23                                             
CONECT   11   10   39                                                       
CONECT   12   10   13   21   40                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   17   41                                             
CONECT   15   14   16   42   43                                             
CONECT   16   15   44                                                       
CONECT   17   14   18   19   45                                             
CONECT   18   17   46                                                       
CONECT   19   17   20   21   47                                             
CONECT   20   19   48                                                       
CONECT   21   19   22   12   49                                             
CONECT   22   21   50                                                       
CONECT   23   10   24   30                                                  
CONECT   24   23   25   51                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   52   53   54                                             
CONECT   27   25   28   55                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   56                                                       
CONECT   30   28   31   23                                                  
CONECT   31   30   32    7                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   29                                                            
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
   -2.8101    5.5230   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    4.5269    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    3.2151   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    2.8989   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    1.5954   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.2824   -2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    0.6227   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    0.9173    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    2.2247    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -0.0995    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2704    0.0871    1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.0580   -0.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6277   -0.9926    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -0.8886    0.4277 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2869   -0.6094    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -0.4955    2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.0793   -0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4471   -0.6039   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.0339   -1.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3530    2.2597   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    1.2583   -0.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7463    2.1400   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.5051    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -2.4907    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -3.8407    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -4.9080    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -4.1383   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -3.1499   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -3.5515   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -1.8297   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.7617   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -0.9900   -1.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    5.7708   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    5.2067    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    6.4736    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    3.6762   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832    2.0032   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    2.5537    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -0.3861    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -0.4209   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -1.9184    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -1.4302    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.3224    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -1.2300    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.6820    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -1.4334   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.6068   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    2.3511   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    1.7167    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    2.9384   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -2.3009    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -5.2719    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -5.7849    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -4.5569    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -5.1848   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -3.1350   -2.1511 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  9  3  1  0
 21 12  1  0
 30 23  1  0
 31  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  6
 14 41  1  6
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  1
 18 46  1  0
 19 47  1  6
 20 48  1  0
 21 49  1  1
 22 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₁₀

Average Mass

448.4240 Da

Monoisotopic Mass

448.13695 Da

IUPAC Name

(10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one

Traditional Name

(10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C=C3[C@@](O)([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=C1

InChI Identifier

InChI=1S/C22H24O10/c1-8-3-10-15(12(24)4-8)18(27)16-11(5-9(31-2)6-13(16)25)22(10,30)21-20(29)19(28)17(26)14(7-23)32-21/h3-6,14,17,19-21,23-26,28-30H,7H2,1-2H3/t14-,17-,19+,20-,21-,22+/m1/s1

InChI Key

YRIBLYNKVATTRE-RURWLCLQSA-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
Aspergillus fumigatus	NPAtlas	23683594
Rumex patientia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Hexose monosaccharide
C-glycosyl compound
Glycosyl compound
Anisole
Aryl ketone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monosaccharide
Oxane
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Ketone
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Polyol
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.06	ALOGPS
logP	0.63	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.25	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	109.83 m³·mol⁻¹	ChemAxon
Polarizability	44.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019808

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30814340

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71681568

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Patientoside A (NP0011781)

MOL for NP0011781 (Patientoside A)

3D MOL for NP0011781 (Patientoside A)

3D SDF for NP0011781 (Patientoside A)

3D-SDF for NP0011781 (Patientoside A)

PDB for NP0011781 (Patientoside A)

3D PDB for NP0011781 (Patientoside A)

SMILES for NP0011781 (Patientoside A)

INCHI for NP0011781 (Patientoside A)

Structure for NP0011781 (Patientoside A)

3D Structure for NP0011781 (Patientoside A)