NP-MRD: Showing NP-Card for 3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1h-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate (NP0238338)

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Record Information

Version

2.0

Created at

2022-09-06 21:42:53 UTC

Updated at

2022-09-06 21:42:53 UTC

NP-MRD ID

NP0238338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1h-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate

Description

3-Hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-decahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 3-Hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-decahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513362D          

 56 60  0  0  0  0            999 V2000
   -2.5994   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -2.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -2.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    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
    1.9592   -2.2820    0.0000 C   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
    2.1434   -0.4125    0.0000 C   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 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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.0625    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
    4.2868    3.3000    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
    5.0013    4.5375    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
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   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    2.0625    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
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   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
    7.8592    0.4125    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
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    2.7770    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
    3.8545    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5558    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -3.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -4.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -4.6667    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
  7  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
 12 14  1  0  0  0  0
 14 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  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
 26 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  2  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  7 50  1  0  0  0  0
 12 50  1  0  0  0  0
  4 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  2 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

124128  0  0  0  0  0  0  0  0999 V2000
   -1.2501   -1.2012    2.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -0.0848    2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    0.0266    0.9255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0410    1.2408    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    0.0540    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    1.2662    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    1.5689   -0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3297    0.7607   -0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0452   -0.6897   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    0.8717   -1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   -0.1994   -1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.0373   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398    0.5706    0.5482 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269   -0.5361    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715    1.5347    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0889    1.1182    1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9982    0.5964    0.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4026   -0.6360    0.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371   -1.4785   -0.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1786   -2.4436   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9477   -0.6482   -0.8924 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9998   -1.4869   -1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    0.4790   -0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9285   -0.0539    1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048    1.4277    0.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2556    2.2893   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.2105    0.6837 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4575    2.7060    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    3.2653    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    3.0885   -0.2334 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1068    3.8708   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    3.5466   -1.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -1.1006    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -1.3481    1.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9675   -2.5443    1.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -3.6537    1.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6675   -4.8580    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657   -3.5576   -0.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1884   -4.7380   -1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062   -2.4194   -1.0082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7058   -2.9352   -1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564   -2.6627   -3.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768   -3.1717   -4.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003   -1.9481   -3.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379   -1.5179    0.0844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6176   -0.3252   -0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9361    0.0472   -0.2276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8607    1.1923    0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1217    1.6011    1.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6519    0.7723    2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1104    1.6447   -0.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8667    2.8322   -0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3080    1.6811   -1.4286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1211    1.8064   -2.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6052    0.3198   -1.5307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7151    0.3227   -2.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -1.2482    3.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -2.0787    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    0.7736    2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    1.2161    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.5313   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    2.0963    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -0.9336    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    0.0979   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    1.4084    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    2.1282    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    1.5191   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -1.2812    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -0.8367    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.1549   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    1.8381   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    0.7266   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949   -0.1538   -2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.1972   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -0.8494   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433    0.8120   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718   -1.5292    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.6608    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068   -0.3468    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978    2.0199    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8257    2.4417    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    0.3581   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7542   -2.0882    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488   -2.6024   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762   -3.4204   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436   -2.0737   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596   -0.2566   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1834   -1.3842   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2889    0.9972   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9223    0.0939    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677    1.9694    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3274    2.5428   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    0.8820    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    3.2703    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    2.9472    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    4.3254    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    2.6692    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251513362D          

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M  END
> <DATABASE_ID>
NP0238338

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2(C)CCCC3(C)C(CCC(C)(OC4OC(C)C(O)C(OC(C)=O)C4OC4OC(C)C(O)C(O)C4O)C=C)C(C)(O)CCC23)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O16/c1-10-38(7,56-36-33(32(54-22(5)41)27(44)21(4)53-36)55-35-31(48)29(46)26(43)20(3)52-35)16-12-24-39(8)15-11-14-37(6,23(39)13-17-40(24,9)49)18-50-34-30(47)28(45)25(42)19(2)51-34/h10,19-21,23-36,42-49H,1,11-18H2,2-9H3

> <INCHI_KEY>
ZYBWTABRXPTYQJ-UHFFFAOYSA-N

> <FORMULA>
C40H68O16

> <MOLECULAR_WEIGHT>
804.968

> <EXACT_MASS>
804.45073611

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
84.9468800533785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-decahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.3254354056666642

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.394155186739042

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.895722260166469

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46326016561737215

> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999998

> <JCHEM_REFRACTIVITY>
196.51790000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1H-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -4.852  -5.817   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.336  -6.084   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.346  -4.905   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.829  -5.172   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.161  -3.992   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.208   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.337   7.700   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.670   0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.128   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.358   5.184   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.195   0.677   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.185  -1.037   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.302  -6.619   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.214  -6.887   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.292  -7.799   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.766  -9.246   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.809  -7.531   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.799  -8.711   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   51                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   50                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   50                                             
CONECT   13   12                                                            
CONECT   14   12   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   43                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   20   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33   42                                                  
CONECT   42   41                                                            
CONECT   43   17   44                                                       
CONECT   44   43                                                            
CONECT   45   14   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    7   12                                                  
CONECT   51    4   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    2   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-decahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetic acid	Generator

Chemical Formula

C₄₀H₆₈O₁₆

Average Mass

804.9680 Da

Monoisotopic Mass

804.45074 Da

IUPAC Name

3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-decahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate

Traditional Name

3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1H-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2(C)CCCC3(C)C(CCC(C)(OC4OC(C)C(O)C(OC(C)=O)C4OC4OC(C)C(O)C(O)C4O)C=C)C(C)(O)CCC23)C(O)C(O)C1O

InChI Identifier

InChI=1S/C40H68O16/c1-10-38(7,56-36-33(32(54-22(5)41)27(44)21(4)53-36)55-35-31(48)29(46)26(43)20(3)52-35)16-12-24-39(8)15-11-14-37(6,23(39)13-17-40(24,9)49)18-50-34-30(47)28(45)25(42)19(2)51-34/h10,19-21,23-36,42-49H,1,11-18H2,2-9H3

InChI Key

ZYBWTABRXPTYQJ-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Labdane diterpenoid
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	1.51	ALOGPS
logP	1.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-0.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.52 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	196.52 m³·mol⁻¹	ChemAxon
Polarizability	84.95 Å³	ChemAxon
Number of Rings	5	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-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1h-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate (NP0238338)

MOL for NP0238338 (3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1h-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

3D MOL for NP0238338 (3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1h-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

3D SDF for NP0238338 (3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1h-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

3D-SDF for NP0238338 (3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1h-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

PDB for NP0238338 (3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1h-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

3D PDB for NP0238338 (3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1h-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

SMILES for NP0238338 (3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1h-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

INCHI for NP0238338 (3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1h-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

Structure for NP0238338 (3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1h-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

3D Structure for NP0238338 (3-hydroxy-6-{[5-(2-hydroxy-2,5,8a-trimethyl-5-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-hexahydro-1h-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy}-2-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)