NP-MRD: Showing NP-Card for {6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate (NP0182827)

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Record Information

Version

1.0

Created at

2022-09-03 21:37:56 UTC

Updated at

2022-09-03 21:37:57 UTC

NP-MRD ID

NP0182827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate

Description

{6-[(4,5-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. {6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate is found in Sinocrassula indica. {6-[(4,5-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518072D          

 58 63  0  0  0  0            999 V2000
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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 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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
    5.0013   -1.2375    0.0000 O   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
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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 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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  9 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 21 39  1  0  0  0  0
 39 40  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  2  0  0  0  0
 19 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 16 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  1  0  0  0  0
 10 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
  8 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
  -10.9182    1.7637    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1954    0.9041   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4719    1.3413   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0380    0.9992   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1440    1.4225   -2.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7881    0.6147   -1.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6320    0.6831   -2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4393    0.1774   -1.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3261    0.9889   -0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5927    0.4694    0.9702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3231    0.1553    0.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    0.8884    1.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4278   -0.0713    1.8624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5455   -1.4701    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    0.3710    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    0.4409    0.6617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3211   -0.7032    0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -0.6731    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -0.8332    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843   -1.0859    2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -0.8399    3.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283   -1.1142    4.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -1.6435    5.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -1.9235    6.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -1.8849    4.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -1.6134    3.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -0.7677    1.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -0.5568   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -0.4961   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588   -0.2744   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7114   -0.2076   -1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7601   -0.3361   -0.9140 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6349   -1.3341   -1.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837   -1.0247   -2.0567 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3240   -0.9004   -3.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3900    0.0704   -3.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5534    0.1133   -1.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8044   -0.3010   -1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.8466   -0.4306 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2069    0.1972    0.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.0059   -0.6328 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9102    1.6117    0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -0.1102   -2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957   -0.1662   -2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -0.0016   -3.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -0.3900   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.4460   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -0.2937   -2.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    0.8135   -0.4789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6897    1.6590   -1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    1.6407    0.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3642    2.0765   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604   -0.7100    1.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6300   -0.2101    1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5823   -1.7396    0.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8281   -2.3578    0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4546   -1.2836   -0.9574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3663   -1.9270   -1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8766    1.1537    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9948    2.3373    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7373    2.5376    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3910   -0.1616   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5728    0.6778   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3186    2.3979   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3174    1.2922   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7430    0.1181   -2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4351    1.7661   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520    0.4098   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5462    1.2739    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    1.5753    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -0.0483    2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -1.5486    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -1.8369    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -2.2002    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    1.2877    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -0.4171    3.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -0.9134    5.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -1.7494    7.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -2.2969    4.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -1.8391    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -0.6336    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3263   -0.6288    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3665   -1.9342   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2506   -0.6491   -4.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9997   -1.8890   -3.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    0.9893   -3.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7101    0.7970   -2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9447   -1.2663   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660    1.8559   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2543   -0.7880    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2269    1.6840   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0182827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OCC1OC(OC2C(C)OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O21/c1-12(2)34(50)51-11-20-23(42)26(45)29(48)37(56-20)57-31-13(3)52-35(30(49)27(31)46)58-33-24(43)21-17(40)8-16(53-36-28(47)25(44)22(41)19(10-38)55-36)9-18(21)54-32(33)14-4-6-15(39)7-5-14/h4-9,12-13,19-20,22-23,25-31,35-42,44-49H,10-11H2,1-3H3

> <INCHI_KEY>
QUSSIWTUDNZHMF-UHFFFAOYSA-N

> <FORMULA>
C37H46O21

> <MOLECULAR_WEIGHT>
826.754

> <EXACT_MASS>
826.253158501

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.8232061553621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-1.1486162109999976

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.556720251682806

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083345111364963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786407334584936

> <JCHEM_POLAR_SURFACE_AREA>
330.51000000000005

> <JCHEM_REFRACTIVITY>
188.66150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
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HETATM    2  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   57                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   53                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   51                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   49                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   40                                                  
CONECT   19   18   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   23   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   21   40                                                  
CONECT   40   39   18   41                                                  
CONECT   41   40                                                            
CONECT   42   19   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
CONECT   49   16   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   12   52                                                  
CONECT   52   51                                                            
CONECT   53   10   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    8   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
{6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₇H₄₆O₂₁

Average Mass

826.7540 Da

Monoisotopic Mass

826.25316 Da

IUPAC Name

{6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OCC1OC(OC2C(C)OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H46O21/c1-12(2)34(50)51-11-20-23(42)26(45)29(48)37(56-20)57-31-13(3)52-35(30(49)27(31)46)58-33-24(43)21-17(40)8-16(53-36-28(47)25(44)22(41)19(10-38)55-36)9-18(21)54-32(33)14-4-6-15(39)7-5-14/h4-9,12-13,19-20,22-23,25-31,35-42,44-49H,10-11H2,1-3H3

InChI Key

QUSSIWTUDNZHMF-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

Species Name	Source	Reference
Sinocrassula indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
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	0.25	ALOGPS
logP	-1.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	330.51 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	188.66 m³·mol⁻¹	ChemAxon
Polarizability	80.82 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 {6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate (NP0182827)

MOL for NP0182827 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate)

3D MOL for NP0182827 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate)

3D SDF for NP0182827 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate)

3D-SDF for NP0182827 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate)

PDB for NP0182827 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate)

3D PDB for NP0182827 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate)

SMILES for NP0182827 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate)

INCHI for NP0182827 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate)

Structure for NP0182827 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate)

3D Structure for NP0182827 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylpropanoate)