NP-MRD: Showing NP-Card for Phyllanthostatin 6 (NP0058512)

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Record Information

Version

2.0

Created at

2022-04-28 03:52:05 UTC

Updated at

2022-04-28 03:52:05 UTC

NP-MRD ID

NP0058512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phyllanthostatin 6

Description

(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (2S,3'R,3'aS,4R,5R,6'S,7'aR)-5-methyl-4-[(3-phenylprop-2-enoyl)oxy]-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Phyllanthostatin 6 is found in Phyllanthus acuminatus . Based on a literature review very few articles have been published on (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (2S,3'R,3'aS,4R,5R,6'S,7'aR)-5-methyl-4-[(3-phenylprop-2-enoyl)oxy]-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282205522D          

 52 58  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  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 O   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
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   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
    5.7158    0.0000    0.0000 O   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    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9195    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    1.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    1.8869    0.0000 C   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  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  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
 10 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 13 18  1  6  0  0  0
 12 19  1  1  0  0  0
 11 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  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
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
  2 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 31 51  1  1  0  0  0
 51 52  1  0  0  0  0
 31 52  1  0  0  0  0
M  END

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
   -7.8997    3.3990   -2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4823    3.7766   -2.2919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6305    2.6974   -2.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116    2.0109   -0.9200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8597    1.0825   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -0.2091   -0.7314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0637   -0.8595    0.6000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7239   -1.0065    0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -0.4253    2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.2699    2.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -0.5978    2.4152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4183   -2.0662    2.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -2.0959    3.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -1.9950    1.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2349   -1.0605    0.8641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7624   -0.0945    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.3199    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -0.9911    0.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6961   -0.1915    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -0.8864   -0.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8763   -0.2269   -0.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301    0.2778   -1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835    0.1520   -2.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7243    0.9499   -1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    1.1283   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    1.7817   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3604    2.3066   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6139    2.9343   -1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2912    3.0486   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6819    2.5209    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525    1.9032    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -2.2988   -0.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7415   -3.0741   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -2.9762    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -2.1431   -0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -1.4574    2.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1140   -1.7048    3.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -0.5301    3.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831   -2.0391    0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872   -2.9274   -0.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9489   -4.1948    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -3.9234    1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -2.4963   -1.4677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9153   -3.1621   -2.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -1.0302   -1.7704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2903   -0.5284   -1.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446    2.8873    0.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6286    3.2816    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056    4.1145    0.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1374    3.7223    0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    4.7884   -1.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1210    5.2789   -1.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0540    3.2702   -3.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2517    2.4842   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5412    4.2588   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1064    4.3026   -3.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8634    1.4702   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378   -0.2666   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -0.2022    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -0.0547    3.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -2.4384    3.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057   -2.6443    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -1.3176    3.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -3.1048    3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -3.0067    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -1.6298    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.7972    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    0.3194    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287   -0.0568    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706    0.8368    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.9641   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    1.3108   -2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574    0.7359    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460    2.2292   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0522    3.3351   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2493    3.5345   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2258    2.6136    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9745    1.4853    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249   -2.2798    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7667   -2.6951   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -4.1482   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -2.9337   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -3.3850    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -3.8453   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402   -2.4981    3.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148   -1.5342    2.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648   -3.2603   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878   -4.6560    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192   -4.9319   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -4.2025    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595   -2.8013   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534   -3.4683   -2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -0.8001   -2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -1.2544   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430    2.3198    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    3.3557    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    4.7787    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2399    2.9845    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    5.6021   -1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967    5.5552   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 32 34  1  0
 34 35  1  0
 18 35  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 18 17  1  0
 17 15  1  0
 15 16  1  0
 16 11  1  0
 11 12  1  0
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M  END


  Mrv1652304282205522D          

 52 58  0  0  1  0            999 V2000
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    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9195    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    1.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    1.8869    0.0000 C   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  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  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
 10 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 13 18  1  6  0  0  0
 12 19  1  1  0  0  0
 11 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  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
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
  2 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 31 51  1  1  0  0  0
 51 52  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0058512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CO[C@@]2(C[C@H]1OC(=O)\C=C\C1=CC=CC=C1)O[C@@H]1C[C@H](CC[C@@H]1[C@@]21CO1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O16/c1-17-15-45-36(13-23(17)48-25(38)11-8-19-6-4-3-5-7-19)35(16-46-35)21-10-9-20(12-22(21)52-36)32(44)51-34-31(29(42)27(40)24(14-37)49-34)50-33-30(43)28(41)26(39)18(2)47-33/h3-8,11,17-18,20-24,26-31,33-34,37,39-43H,9-10,12-16H2,1-2H3/b11-8+/t17-,18+,20+,21+,22-,23-,24-,26+,27-,28-,29+,30+,31+,33+,34+,35+,36+/m1/s1

> <INCHI_KEY>
JJJGFQQALVPPLB-XPPQATJXSA-N

> <FORMULA>
C36H48O16

> <MOLECULAR_WEIGHT>
736.764

> <EXACT_MASS>
736.294235466

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.27328591994514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (2S,3'R,3'aS,4R,5R,6'S,7'aR)-5-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.9628608289999971

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.719866538602329

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.10013659095888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810939049008507

> <JCHEM_POLAR_SURFACE_AREA>
232.65999999999997

> <JCHEM_REFRACTIVITY>
173.42539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (2S,3'R,3'aS,4R,5R,6'S,7'aR)-5-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.450   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.680   2.104   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.140   2.104   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.990   0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.450  -1.897   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.680  -3.231   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.140  -3.231   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.450  -4.565   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.680  -5.898   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.450  -7.232   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.680  -8.566   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.450  -9.899   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.990  -9.899   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.760  -8.566   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.990  -7.232   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.609   3.046   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.144   3.522   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   33                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13                                                            
CONECT   19   12                                                            
CONECT   20   11   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22                                                            
CONECT   31    3   32   51   52                                             
CONECT   32   31   33   34   38                                             
CONECT   33   32    2                                                       
CONECT   34   32   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   32                                                       
CONECT   39   36                                                            
CONECT   40   35   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   31   52                                                       
CONECT   52   51   31                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (2S,3'r,3'as,4R,5R,6's,7'ar)-5-methyl-4-[(3-phenylprop-2-enoyl)oxy]-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylic acid	Generator

Chemical Formula

C₃₆H₄₈O₁₆

Average Mass

736.7640 Da

Monoisotopic Mass

736.29424 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CO[C@@]2(C[C@H]1OC(=O)\C=C\C1=CC=CC=C1)O[C@@H]1C[C@H](CC[C@@H]1[C@@]21CO1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C36H48O16/c1-17-15-45-36(13-23(17)48-25(38)11-8-19-6-4-3-5-7-19)35(16-46-35)21-10-9-20(12-22(21)52-36)32(44)51-34-31(29(42)27(40)24(14-37)49-34)50-33-30(43)28(41)26(39)18(2)47-33/h3-8,11,17-18,20-24,26-31,33-34,37,39-43H,9-10,12-16H2,1-2H3/b11-8+/t17-,18+,20+,21+,22-,23-,24-,26+,27-,28-,29+,30+,31+,33+,34+,35+,36+/m1/s1

InChI Key

JJJGFQQALVPPLB-XPPQATJXSA-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
Phyllanthus acuminatus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Cinnamic acid ester
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Styrene
Ketal
Fatty acid ester
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	0.15	ALOGPS
logP	0.96	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	232.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.43 m³·mol⁻¹	ChemAxon
Polarizability	73.27 Å³	ChemAxon
Number of Rings	7	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

163032404

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Phyllanthostatin 6 (NP0058512)

MOL for NP0058512 (Phyllanthostatin 6)

3D MOL for NP0058512 (Phyllanthostatin 6)

3D SDF for NP0058512 (Phyllanthostatin 6)

3D-SDF for NP0058512 (Phyllanthostatin 6)

PDB for NP0058512 (Phyllanthostatin 6)

3D PDB for NP0058512 (Phyllanthostatin 6)

SMILES for NP0058512 (Phyllanthostatin 6)

INCHI for NP0058512 (Phyllanthostatin 6)

Structure for NP0058512 (Phyllanthostatin 6)

3D Structure for NP0058512 (Phyllanthostatin 6)