NP-MRD: Showing NP-Card for (1r,5s,6r,7r,10r,20r,21r)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylic acid (NP0303967)

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Record Information

Version

2.0

Created at

2022-09-10 18:43:54 UTC

Updated at

2022-09-10 18:43:54 UTC

NP-MRD ID

NP0303967

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5s,6r,7r,10r,20r,21r)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylic acid

Description

Acetoxy-(1,2-dimethylpropyl)-hydroxy-tetramethyl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]Carboxylic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on acetoxy-(1,2-dimethylpropyl)-hydroxy-tetramethyl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]Carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102220432D          

 50 55  0  0  1  0            999 V2000
    3.5896   -2.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608   -1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -2.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -1.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -0.6914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7330    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    1.0501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1798    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    1.2094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1920    1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496    1.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0153    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    2.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    0.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7038    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183   -0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    0.4699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0951   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    0.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    2.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461   -0.8458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8131   -1.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -2.1372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3889   -1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -2.2532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0354   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -1.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -3.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9015   -3.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -3.4286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5897   -4.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -2.9595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9470   -3.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
    2.7577   -1.1287    5.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -0.2771    3.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    0.6792    4.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903   -0.4114    2.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    0.4369    1.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5769    1.2026    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    0.7865   -0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6193    0.6193   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    1.4189    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    1.3323    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358   -0.0366    0.5654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6415   -0.9196    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -0.0343    0.6501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0512   -0.1545    2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805    0.8552    2.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0204   -1.3422    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -0.8613   -0.2722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6996   -2.2579    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9137   -0.4988   -0.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8328   -0.6951    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217    0.7308   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6968    1.2398   -2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4624    1.9343   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904   -1.2455   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344   -1.5467   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -0.3182   -0.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0459    0.8714   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.4738   -0.8450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6960   -1.8311   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -1.7116   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.5210   -0.7676 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8134   -0.5033   -0.8477 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3186   -1.7668   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    0.6581   -1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    1.8431   -1.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    1.8039   -1.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7257    3.0760   -0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -0.2944    0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7489    0.3456    0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489   -0.4117    0.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6203    0.1443    1.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3979    1.2005    1.0606 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6384    2.4432    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004    3.4029    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    0.8569   -0.0739 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6855    1.0235    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1559   -0.5761   -0.4722 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8550   -0.7768   -1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724   -0.7840   -0.7650 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5208   -2.1301   -1.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -0.4826    5.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.6761    4.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -1.8123    5.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    1.1694    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    1.2138    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    2.2757    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    2.1829    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    2.1714    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    1.4166    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -0.7937    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -1.9436    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -0.3855    2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304    1.0362    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720   -1.4226    3.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2747   -2.8071   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3869   -2.2399    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7785   -2.8109    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480   -1.3578   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2512   -1.7428    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3786   -0.4753    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7370   -0.0591    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4166    0.5564   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4121    2.0490   -2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495    1.7432   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7967    0.4815   -3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3539    2.5532   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925    2.6346   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5511    1.6304    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322   -2.1725   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -0.4867   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -1.6998   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -2.4341   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    1.5260   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.5848   -2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    1.4984   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -0.2081   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   -2.3949   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -2.5002    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -2.6094   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -1.6415    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -0.6217   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -2.3049   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -1.5014   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -2.4394   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784    0.7928   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    0.3435   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.4529   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    3.4041   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -1.3042    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643   -1.3817    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369    1.4777    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    2.8475    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.3075   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247    4.2760    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    1.4936   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2183    0.3799   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3906   -0.1827   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -2.4021   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 99  1  1
 40100  1  1
 42101  1  1
 43102  1  0
 43103  1  0
 44104  1  0
 45105  1  6
 46106  1  0
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 49109  1  6
 50110  1  0
  9 57  1  0
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 12 60  1  0
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 12 62  1  0
 13 63  1  6
 16 64  1  0
M  END


  Mrv1652309102220432D          

 50 55  0  0  1  0            999 V2000
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    2.9608   -1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -2.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -1.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -0.6914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7330    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    1.0501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1798    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    1.2094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1920    1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496    1.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0153    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    2.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    0.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7038    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183   -0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    0.4699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0951   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    0.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    2.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461   -0.8458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8131   -1.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -2.1372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3889   -1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -2.2532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0354   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -1.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -3.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9015   -3.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -3.4286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5897   -4.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -2.9595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9470   -3.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0303967

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)[C@@]1(C)CC[C@]2(C)C3CCC4C5(C)COC(O)[C@@]4(C[C@@H](OC(C)=O)[C@@H]5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=CC[C@@]2(C)[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O12/c1-18(2)19(3)34(5)13-14-36(7)21-9-10-25-35(6)17-47-33(46)38(25,22(21)11-12-37(36,8)29(34)31(44)45)15-23(48-20(4)40)30(35)50-32-28(43)27(42)26(41)24(16-39)49-32/h11,18-19,21,23-30,32-33,39,41-43,46H,9-10,12-17H2,1-8H3,(H,44,45)/t19?,21?,23-,24-,25?,26-,27+,28-,29-,30+,32+,33?,34-,35?,36-,37+,38+/m1/s1

> <INCHI_KEY>
IAOFPTKYKOAKGZ-GKNNDAQOSA-N

> <FORMULA>
C38H60O12

> <MOLECULAR_WEIGHT>
708.886

> <EXACT_MASS>
708.408477372

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.16629178570489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,6R,7R,10R,20R,21R)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}]henicos-2-ene-6-carboxylic acid

> <JCHEM_LOGP>
2.6208876053333308

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.7196378913629

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.464213698848182

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835559086

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
179.46980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,6R,7R,10R,20R,21R)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}]henicos-2-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       6.701  -4.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.527  -3.388   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.077  -3.906   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.803  -1.873   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.496  -1.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.102   0.590   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.399   1.960   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.936   2.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.618   3.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.155   3.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.009   2.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.692   3.638   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.546   2.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.229   3.737   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.765   3.836   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.374   5.019   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.400   1.075   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.514   2.139   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.641   0.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.472  -1.367   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.051   0.782   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.292  -0.130   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.221   2.313   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.718  -0.305   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.181  -0.404   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.327   0.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.644  -0.503   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.790   0.778   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.107  -0.603   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.571  -0.702   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.716   0.580   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.794  -1.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.797  -2.281   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.091   0.263   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.563   1.729   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.933   2.432   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.808   3.967   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.259  -1.579   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.384  -3.114   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.118  -3.990   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.726  -3.330   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.541  -4.206   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.933  -3.547   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.058  -2.012   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.416  -5.741   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.683  -6.617   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.976  -6.400   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.101  -7.935   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.243  -5.524   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.634  -6.184   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   31   36                                             
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   26                                             
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   17   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   11   27   28                                             
CONECT   27   26                                                            
CONECT   28   26    8   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    7   32                                                  
CONECT   32   31   33   34   38                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    7   37                                                  
CONECT   37   36                                                            
CONECT   38   32    5   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Value	Source
Acetoxy-(1,2-dimethylpropyl)-hydroxy-tetramethyl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]carboxylate	Generator

Chemical Formula

C₃₈H₆₀O₁₂

Average Mass

708.8860 Da

Monoisotopic Mass

708.40848 Da

IUPAC Name

(1R,5S,6R,7R,10R,20R,21R)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}]henicos-2-ene-6-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(C)[C@@]1(C)CC[C@]2(C)C3CCC4C5(C)COC(O)[C@@]4(C[C@@H](OC(C)=O)[C@@H]5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=CC[C@@]2(C)[C@@H]1C(O)=O

InChI Identifier

InChI=1S/C38H60O12/c1-18(2)19(3)34(5)13-14-36(7)21-9-10-25-35(6)17-47-33(46)38(25,22(21)11-12-37(36,8)29(34)31(44)45)15-23(48-20(4)40)30(35)50-32-28(43)27(42)26(41)24(16-39)49-32/h11,18-19,21,23-30,32-33,39,41-43,46H,9-10,12-17H2,1-8H3,(H,44,45)/t19?,21?,23-,24-,25?,26-,27+,28-,29-,30+,32+,33?,34-,35?,36-,37+,38+/m1/s1

InChI Key

IAOFPTKYKOAKGZ-GKNNDAQOSA-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
Diterpenoid
Hydroxysteroid
15-hydroxysteroid
Steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Naphthopyran
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Naphthalene
Fatty acyl
Pyran
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	2.62	ChemAxon
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	179.47 m³·mol⁻¹	ChemAxon
Polarizability	78.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

492233

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5s,6r,7r,10r,20r,21r)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylic acid (NP0303967)

MOL for NP0303967 ((1r,5s,6r,7r,10r,20r,21r)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylic acid)

3D MOL for NP0303967 ((1r,5s,6r,7r,10r,20r,21r)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylic acid)

3D SDF for NP0303967 ((1r,5s,6r,7r,10r,20r,21r)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylic acid)

3D-SDF for NP0303967 ((1r,5s,6r,7r,10r,20r,21r)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylic acid)

PDB for NP0303967 ((1r,5s,6r,7r,10r,20r,21r)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylic acid)

3D PDB for NP0303967 ((1r,5s,6r,7r,10r,20r,21r)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylic acid)

SMILES for NP0303967 ((1r,5s,6r,7r,10r,20r,21r)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylic acid)

INCHI for NP0303967 ((1r,5s,6r,7r,10r,20r,21r)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylic acid)

Structure for NP0303967 ((1r,5s,6r,7r,10r,20r,21r)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylic acid)

3D Structure for NP0303967 ((1r,5s,6r,7r,10r,20r,21r)-20-(acetyloxy)-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]henicos-2-ene-6-carboxylic acid)