NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate (NP0306568)

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Record Information

Version

2.0

Created at

2022-09-10 23:07:15 UTC

Updated at

2022-09-10 23:07:15 UTC

NP-MRD ID

NP0306568

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate

Description

Acanthosessilioside C belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate is found in Eleutherococcus sessiliflorus. Based on a literature review very few articles have been published on Acanthosessilioside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201072D          

 49 54  0  0  1  0            999 V2000
    3.2033    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -1.2490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8912   -1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3644   -2.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -2.5766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2995   -3.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -3.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -3.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -4.6651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4857   -5.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -6.0862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3363   -6.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -7.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -6.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6954   -6.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -5.2463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0243   -5.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -4.5789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9941   -3.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219   -3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344   -2.5766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8469   -3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219   -1.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4344   -1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -1.1476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6719   -0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -1.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4969   -1.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1614   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490   -1.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8774   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2752   -0.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4467   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   -1.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7164   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5414   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   -3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9094   -2.5766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4969   -3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -2.5766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3457   -3.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -1.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 31 47  1  0  0  0  0
 25 47  1  0  0  0  0
 47 48  1  6  0  0  0
 27 49  1  0  0  0  0
 49  4  1  6  0  0  0
  8 49  1  0  0  0  0
M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
    1.1157   -0.8829   -3.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -0.5190   -3.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    0.2427   -3.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -0.7638   -1.7204 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7312   -1.6076   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289   -2.8600   -0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9820   -3.8939   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -2.3582   -0.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7668   -1.5275    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -1.7596    2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -0.4461    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.4345    1.6972 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6039    1.6807    1.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    2.7428    1.7151 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9730    3.3403    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132    4.4170    0.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    2.4914    2.6871 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0329    2.4364    3.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3159    2.3550 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5424    1.7041    1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182    0.3341    1.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9817   -0.9546    2.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -3.4078    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -2.8048    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -1.7052    0.3310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2557   -2.3409   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526   -0.7591   -0.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1362    0.4216   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    1.1044    0.0698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5833    2.3044   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    0.0842    0.3472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4926    0.6206    0.7606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5244    1.4638    1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    1.3095   -0.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1459    0.8171   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    1.6258   -2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2854    1.4946   -2.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    2.5341   -3.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4258    3.3015   -4.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5907    1.1783    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7038   -0.0570    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5740   -0.9779   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378    0.1023    2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639   -0.6402    0.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9587   -1.4531    2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575   -1.9789    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -0.9854    1.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8566   -0.4125    2.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -1.5445   -1.0562 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3126   -1.4261   -3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -0.6248   -4.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    0.8345   -4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    0.9474   -3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408   -0.5114   -4.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    0.2453   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -1.9370   -2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -1.0755   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165   -3.1181   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.5680   -2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    0.1131    2.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    3.5635    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    2.6182   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    3.7427   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6425    4.4019    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    3.3992    2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195    2.4166    4.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886    0.8568    3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3611    1.6401    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980    0.3282    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -1.6117    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -4.0710   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -4.0247    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -3.6155    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -2.4957    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -2.6609   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.6791   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -3.3018   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -0.3058    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    0.2206   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    1.1594   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    1.3572    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    3.0888    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -0.4093   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    0.9645    2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    2.2402    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749    2.0767    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    2.3898   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068   -0.2456   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    0.8374   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    4.3861   -4.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303    3.0213   -5.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806    3.1799   -3.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2495   -1.5983    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2353   -0.3890   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535   -1.7251   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0791   -0.8086    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175    0.3158    2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1950    0.9238    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -1.2207   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -0.9978    3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -2.3639    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -2.3158    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -2.9512    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -0.3948    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    0.6156    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -0.9987    3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -2.3004   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0
 38 36  1  0
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 49  4  1  0
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  8 23  1  0
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  9 11  1  0
 11 12  1  0
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  2  1  2  3
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 48106  1  0
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 49107  1  6
  4 55  1  1
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  5 57  1  0
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 23 71  1  0
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 12 60  1  1
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 16 64  1  0
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 22 70  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  1 50  1  0
  1 51  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
M  END


  Mrv1652309112201072D          

 49 54  0  0  1  0            999 V2000
    3.2033    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -1.2490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8912   -1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3644   -2.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -2.5766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2995   -3.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -3.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -3.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -4.6651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4857   -5.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -6.0862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3363   -6.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -7.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -6.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6954   -6.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -5.2463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0243   -5.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -4.5789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9941   -3.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219   -3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344   -2.5766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8469   -3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219   -1.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4344   -1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -1.1476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6719   -0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -1.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4969   -1.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1614   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490   -1.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8774   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2752   -0.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4467   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   -1.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7164   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5414   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   -3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9094   -2.5766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4969   -3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -2.5766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3457   -3.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -1.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 31 47  1  0  0  0  0
 25 47  1  0  0  0  0
 47 48  1  6  0  0  0
 27 49  1  0  0  0  0
 49  4  1  6  0  0  0
  8 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306568

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@H]5[C@@H](C[C@H](O)[C@@]5(CC[C@@]34C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)=C)[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O12/c1-17(2)18-13-23(40)37(32(45)48-31-29(44)28(43)27(42)21(16-38)47-31)12-11-34(5)19(26(18)37)14-20(39)30-35(34,6)10-9-22-33(3,4)49-24(36(22,30)7)15-25(41)46-8/h18-24,26-31,38-40,42-44H,1,9-16H2,2-8H3/t18-,19+,20+,21+,22-,23-,24+,26+,27+,28-,29+,30-,31-,34+,35+,36+,37+/m0/s1

> <INCHI_KEY>
PJRCJHUXBYLHNU-RWKILBRVSA-N

> <FORMULA>
C37H58O12

> <MOLECULAR_WEIGHT>
694.859

> <EXACT_MASS>
694.392827308

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.85312292792815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,17S,18S)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-18-carboxylate

> <JCHEM_LOGP>
1.190444938666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.165126979474973

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19273215503874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.842424762545611

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
174.62230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,17S,18S)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-18-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       5.980   0.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.124  -0.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.589  -0.349   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.804  -2.331   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.397  -2.958   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.558  -4.489   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.413  -5.520   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.064  -4.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.159  -6.055   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.653  -6.376   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.785  -7.462   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.880  -8.708   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.507 -10.115   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.601 -11.361   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.228 -12.768   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.323 -14.014   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.070 -11.200   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.165 -12.446   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.444  -9.793   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.912  -9.632   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.349  -8.547   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.722  -7.140   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.834  -6.143   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.374  -6.143   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.144  -4.810   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.914  -6.143   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.374  -3.476   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.144  -2.142   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.684  -2.142   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.454  -0.809   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.454  -3.476   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.994  -3.476   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.368  -2.069   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.025  -2.331   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.705  -0.825   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.849   0.205   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.529   1.712   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      17.314  -0.271   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.634  -1.777   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.432  -2.958   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.271  -4.489   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.811  -4.489   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.432  -6.021   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.764  -4.810   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.994  -6.143   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.454  -6.143   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.684  -4.810   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.845  -6.341   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.834  -3.476   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   49                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   23   49                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12   22                                                  
CONECT   22   21                                                            
CONECT   23    8   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   47                                             
CONECT   26   25                                                            
CONECT   27   25   28   49                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   47                                                  
CONECT   32   31   33   34   44                                             
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   34   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   32   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   31   25   48                                             
CONECT   48   47                                                            
CONECT   49   27    4    8                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈O₁₂

Average Mass

694.8590 Da

Monoisotopic Mass

694.39283 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,17S,18S)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-18-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@H]5[C@@H](C[C@H](O)[C@@]5(CC[C@@]34C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)=C)[C@@]12C

InChI Identifier

InChI=1S/C37H58O12/c1-17(2)18-13-23(40)37(32(45)48-31-29(44)28(43)27(42)21(16-38)47-31)12-11-34(5)19(26(18)37)14-20(39)30-35(34,6)10-9-22-33(3,4)49-24(36(22,30)7)15-25(41)46-8/h18-24,26-31,38-40,42-44H,1,9-16H2,2-8H3/t18-,19+,20+,21+,22-,23-,24+,26+,27+,28-,29+,30-,31-,34+,35+,36+,37+/m0/s1

InChI Key

PJRCJHUXBYLHNU-RWKILBRVSA-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
Eleutherococcus sessiliflorus	LOTUS Database	35616633

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
Diterpenoid
18-oxosteroid
7-hydroxysteroid
17-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Oxosteroid
Steroid
16-oxasteroid
Hexose monosaccharide
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Cyclic alcohol
Methyl ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Acetal
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.19	ChemAxon
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	174.62 m³·mol⁻¹	ChemAxon
Polarizability	74.85 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

28520056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60155053

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate (NP0306568)

MOL for NP0306568 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate)

3D MOL for NP0306568 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate)

3D SDF for NP0306568 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate)

3D-SDF for NP0306568 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate)

PDB for NP0306568 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate)

3D PDB for NP0306568 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate)

SMILES for NP0306568 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate)

INCHI for NP0306568 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate)

Structure for NP0306568 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate)

3D Structure for NP0306568 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,5r,8r,9r,10s,11r,13r,14r,15r,17s,18s)-11,17-dihydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-18-carboxylate)