NP-MRD: Showing NP-Card for methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (NP0320569)

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Record Information

Version

2.0

Created at

2022-09-11 22:17:34 UTC

Updated at

2022-09-11 22:17:34 UTC

NP-MRD ID

NP0320569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

Description

12Beta-(beta-D-Xylopyranosyloxy)-20-hydroxy-24-methylene-3,4-seco-5alpha-dammar-4(28)-ene-3-oic acid methyl ester belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is found in Alnus pendula. Based on a literature review very few articles have been published on 12beta-(beta-D-Xylopyranosyloxy)-20-hydroxy-24-methylene-3,4-seco-5alpha-dammar-4(28)-ene-3-oic acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122200172D          

 45 48  0  0  1  0            999 V2000
    6.1196   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434   -2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6969   -1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0047    1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8429   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -2.3925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -3.8465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2829   -4.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4137   -3.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -2.4182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1937   -1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4416   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -2.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -3.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6853    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271   -3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  0  0  0
  5  7  1  6  0  0  0
  8  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  1  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  1  0  0  0
 14 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 26 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  6  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    5.1666   -2.8068    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404   -1.6804    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266   -0.3430    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -0.5341   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    0.8379   -0.5532 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2777    1.6507   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    1.3769    0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    0.8561   -1.4063 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2142    0.1625   -2.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -1.0660   -2.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -0.4818   -2.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4504    0.5613   -2.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    0.1097   -0.8040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1380    0.8114    0.0524 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3968    1.5873    1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    2.8882    1.0120 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9937    3.6950    0.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    4.9802    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    5.6886    1.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6099    6.8643    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    4.8206    2.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4229    5.4113    3.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    3.4018    2.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6550    2.6596    2.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.3163    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.7626   -0.6396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2073   -1.2369   -0.3871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4054   -2.1325    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050    0.0015   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    0.9225    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    0.4088    2.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458    0.0847    3.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840    0.2496    2.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -0.2388    3.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -2.0270   -1.5860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9552   -2.8388   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -4.1638   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630   -2.3444   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -2.9268   -2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -2.0893   -2.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -1.4943   -1.5235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2566   -2.6600   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8713   -1.7999    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   -0.9773    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3489   -3.2282    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -2.7518   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -3.7710    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381    0.2689   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.1165    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -0.9416   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -1.2145    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    2.0785   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    2.4737   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511    0.9519   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    2.1394    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    1.9124   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -0.1156   -2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    0.7961   -3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -1.8485   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -1.2910   -3.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    0.5823   -3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    0.5466   -3.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    1.6035   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -0.7134   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    1.4072   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    2.9853    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    4.9864   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    5.5421   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    5.9847    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    6.8455    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    4.8236    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    6.2442    3.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    3.4391    3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    2.7555    3.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -0.0589    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -1.1062    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    0.2307   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -2.0098    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -3.1941    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -1.8635    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    0.6419   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592   -0.1908   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    1.5662    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507    1.7225    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4199    0.6001    4.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1606   -0.7852    3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431   -0.9366    4.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -1.2749   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349   -4.6118   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997   -4.7703   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291   -1.9504    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6629   -1.5727   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0222   -3.1827   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -3.7412   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -3.3451   -3.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -1.3649   -3.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807   -2.7943   -3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -2.5894   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -2.9291    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -3.6307   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -1.4521    2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9568   -1.4341    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9759    0.0790    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9872   -1.0092   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614   -3.8778    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2649   -3.2033    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141   -3.6791    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 33  1  0
 33 31  1  0
 31 32  2  0
 31 30  1  0
 30 29  1  0
 27 29  1  1
 27 28  1  0
 27 35  1  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 26  1  0
 26 25  1  0
 25 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 14 13  1  0
 13  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
  8  5  1  0
  5  6  1  0
  5  7  1  1
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 43  1  0
 43 44  1  0
 43 45  1  0
 35 36  1  0
 36 38  1  0
 36 37  2  3
 26 27  1  0
 23 16  1  0
 11 13  1  0
 11 41  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 30 83  1  0
 30 84  1  0
 29 81  1  0
 29 82  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 35 88  1  6
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
 26 77  1  6
 25 75  1  0
 25 76  1  0
 14 65  1  6
 16 66  1  6
 18 67  1  0
 18 68  1  0
 19 69  1  1
 20 70  1  0
 21 71  1  6
 22 72  1  0
 23 73  1  1
 24 74  1  0
 13 64  1  1
  8 56  1  6
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
  6 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  4 50  1  0
  4 51  1  0
  3 48  1  0
  3 49  1  0
  1 46  1  0
  1 47  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
 45105  1  0
 45106  1  0
 45107  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 37 89  1  0
 37 90  1  0
M  END


  Mrv1652309122200172D          

 45 48  0  0  1  0            999 V2000
    6.1196   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434   -2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6969   -1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0047    1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8429   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -2.3925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -3.8465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2829   -4.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4137   -3.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -2.4182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1937   -1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4416   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -2.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -3.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6853    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271   -3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  0  0  0
  5  7  1  6  0  0  0
  8  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  1  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  1  0  0  0
 14 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 26 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  6  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC[C@@]1(C)[C@@H](CC[C@]2(C)[C@@H]1C[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1[C@H](CC[C@@]21C)[C@@](C)(O)CCC(=C)C(C)C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O8/c1-21(2)23(5)11-18-37(9,42)25-13-17-36(8)30(25)27(45-33-32(41)31(40)26(38)20-44-33)19-28-34(6,15-14-29(39)43-10)24(22(3)4)12-16-35(28,36)7/h21,24-28,30-33,38,40-42H,3,5,11-20H2,1-2,4,6-10H3/t24-,25-,26+,27+,28+,30-,31-,32+,33-,34-,35+,36+,37-/m0/s1

> <INCHI_KEY>
FSHSSFILCCBENK-KOMNUGNMSA-N

> <FORMULA>
C37H62O8

> <MOLECULAR_WEIGHT>
634.895

> <EXACT_MASS>
634.444468956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
73.20521655078137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate

> <JCHEM_LOGP>
5.053454862666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.386082532526988

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.244967329187654

> <JCHEM_PKA_STRONGEST_BASIC>
-2.90131883822487

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
173.78740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      11.423  -4.053   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.974  -4.574   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.798  -3.580   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.071  -2.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.895  -1.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.901  -2.246   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.889   0.106   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.719  -0.076   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.832   1.460   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.406   2.042   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.412   0.866   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.742   2.253   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.223  -0.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.495  -1.800   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.307  -3.109   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.579  -4.466   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.390  -5.775   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.662  -7.132   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.123  -7.180   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.395  -8.537   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.312  -5.871   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.772  -5.919   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.040  -4.514   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.228  -3.205   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.956  -1.848   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.145  -0.539   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.606  -0.587   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.824  -1.159   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.920  -2.095   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.228  -3.121   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.087  -4.628   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.550  -5.110   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.061  -5.655   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.747  -7.162   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.206   0.722   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.745   0.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.556   1.983   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.473  -0.683   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.522   2.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.062   2.127   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.873   0.818   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.146   2.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.701  -6.090   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.877  -7.084   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.252  -6.611   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   41                                             
CONECT   12   11                                                            
CONECT   13   11    8   14                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23                                                            
CONECT   25   14   26                                                       
CONECT   26   25   27   41                                                  
CONECT   27   26   28   29   35                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   27   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   26   11   42                                             
CONECT   42   41                                                            
CONECT   43    2   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
12b-(b-D-Xylopyranosyloxy)-20-hydroxy-24-methylene-3,4-seco-5a-dammar-4(28)-ene-3-Oate methyl ester	Generator
12b-(b-D-Xylopyranosyloxy)-20-hydroxy-24-methylene-3,4-seco-5a-dammar-4(28)-ene-3-Oic acid methyl ester	Generator
12beta-(beta-D-Xylopyranosyloxy)-20-hydroxy-24-methylene-3,4-seco-5alpha-dammar-4(28)-ene-3-Oate methyl ester	Generator
12Β-(β-D-xylopyranosyloxy)-20-hydroxy-24-methylene-3,4-seco-5α-dammar-4(28)-ene-3-Oate methyl ester	Generator
12Β-(β-D-xylopyranosyloxy)-20-hydroxy-24-methylene-3,4-seco-5α-dammar-4(28)-ene-3-Oic acid methyl ester	Generator

Chemical Formula

C₃₇H₆₂O₈

Average Mass

634.8950 Da

Monoisotopic Mass

634.44447 Da

IUPAC Name

methyl 3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@@]1(C)[C@@H](CC[C@]2(C)[C@@H]1C[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1[C@H](CC[C@@]21C)[C@@](C)(O)CCC(=C)C(C)C)C(C)=C

InChI Identifier

InChI=1S/C37H62O8/c1-21(2)23(5)11-18-37(9,42)25-13-17-36(8)30(25)27(45-33-32(41)31(40)26(38)20-44-33)19-28-34(6,15-14-29(39)43-10)24(22(3)4)12-16-35(28,36)7/h21,24-28,30-33,38,40-42H,3,5,11-20H2,1-2,4,6-10H3/t24-,25-,26+,27+,28+,30-,31-,32+,33-,34-,35+,36+,37-/m0/s1

InChI Key

FSHSSFILCCBENK-KOMNUGNMSA-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
Alnus pendula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Monosaccharide
Oxane
Fatty acyl
Tertiary alcohol
Methyl ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Acetal
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	5.05	ChemAxon
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	173.79 m³·mol⁻¹	ChemAxon
Polarizability	73.21 Å³	ChemAxon
Number of Rings	4	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

10222543

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21596602

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (NP0320569)

MOL for NP0320569 (methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate)

3D MOL for NP0320569 (methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate)

3D SDF for NP0320569 (methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate)

3D-SDF for NP0320569 (methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate)

PDB for NP0320569 (methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate)

3D PDB for NP0320569 (methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate)

SMILES for NP0320569 (methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate)

INCHI for NP0320569 (methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate)

Structure for NP0320569 (methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate)

3D Structure for NP0320569 (methyl 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoate)