NP-MRD: Showing NP-Card for 3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid (NP0323485)

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Record Information

Version

2.0

Created at

2022-09-12 02:56:32 UTC

Updated at

2022-09-12 02:56:32 UTC

NP-MRD ID

NP0323485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid

Description

3-[(5-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 3-[(5-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510442D          

 58 63  0  0  0  0            999 V2000
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -4.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -4.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   -4.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 23 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
   -1.4114   -4.5344    4.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -4.9471    3.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -5.5656    4.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -4.7881    2.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -4.0461    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -3.5978    2.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -3.8309    0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -3.1328   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -1.7326    0.1445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8560   -1.1928   -0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -0.0363    0.7472 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6025    0.3921    0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -0.0378    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -1.0134    1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -1.4742    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -2.4475    3.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -0.8661    2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -1.2230    2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630   -2.1039    3.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5632   -0.5704    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    0.4095    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123    1.1218    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    2.1943   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    2.8826   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7638    2.5121   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8209    3.2235   -1.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9858    1.4538    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2967    1.0885    0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219    0.7677    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    0.7112    0.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    0.1270    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    0.5260    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    0.9802    0.2355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5499    2.2162    0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    3.2526    0.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0095    4.3014    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    5.4730    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    5.1884    1.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8894    5.1676    2.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    6.1816    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    5.9563    2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    3.7869    0.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4177    3.0830    1.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    0.4730    0.1743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4415    0.0873    1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.7893   -0.6608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3183   -1.3231   -0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797   -1.5854   -2.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5111   -0.6775   -2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011   -1.1402   -3.0760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3992    0.0713   -3.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6268   -0.2489   -4.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7510   -3.5796   -1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1164   -3.6366   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -3.1493   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -1.6276    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513   -0.4513    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -1.4644    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -2.8744    3.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5308   -0.8523    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902    2.4743   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2805    3.7272   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7650    2.9159   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5276    0.3054    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1225   -0.0789    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    1.3020   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.1539   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    3.0413   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4392    2.9476    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692    1.2321   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4038   -1.4765   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7002    0.4672   -4.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5229    0.8543   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0084   -1.1037   -3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5803   -2.7324   -4.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7570   -3.1378   -4.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54 94  1  0
M  END


  Mrv1533004241510442D          

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 35 36  2  0  0  0  0
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 37 38  2  0  0  0  0
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 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(COC(=O)CC(O)=O)OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)C(OC3OCC(O)(CO)C3O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50,10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6,20-21,25-34,36-40,45-50H,7-11H2,(H,42,43)

> <INCHI_KEY>
UAGBVLJNVRPERW-UHFFFAOYSA-N

> <FORMULA>
C35H40O23

> <MOLECULAR_WEIGHT>
828.682

> <EXACT_MASS>
828.196037548

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
78.17852647106487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-2.5789251306666663

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.296817037237244

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2956392756503115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6927225410344464

> <JCHEM_POLAR_SURFACE_AREA>
367.81

> <JCHEM_REFRACTIVITY>
181.61830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.073  -4.764   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.104  -5.908   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.334  -7.242   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.741  -7.868   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.142  -8.706   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.649  -9.027   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.173  -6.922   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.317  -7.952   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   44                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   19                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   15   12   20                                                  
CONECT   20   19                                                            
CONECT   21   10   22   43                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33   23                                                       
CONECT   35   31   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
CONECT   43   21   44                                                       
CONECT   44   43    7   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    5   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoate	Generator

Chemical Formula

C₃₅H₄₀O₂₃

Average Mass

828.6820 Da

Monoisotopic Mass

828.19604 Da

IUPAC Name

3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(COC(=O)CC(O)=O)OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)C(OC3OCC(O)(CO)C3O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50,10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6,20-21,25-34,36-40,45-50H,7-11H2,(H,42,43)

InChI Key

UAGBVLJNVRPERW-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
6-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Polyol
Dialkyl ether
Ether
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.14	ALOGPS
logP	-2.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	367.81 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	181.62 m³·mol⁻¹	ChemAxon
Polarizability	78.18 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid (NP0323485)

MOL for NP0323485 (3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

3D MOL for NP0323485 (3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

3D SDF for NP0323485 (3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

3D-SDF for NP0323485 (3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

PDB for NP0323485 (3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

3D PDB for NP0323485 (3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

SMILES for NP0323485 (3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

INCHI for NP0323485 (3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

Structure for NP0323485 (3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

3D Structure for NP0323485 (3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)