NP-MRD: Showing NP-Card for (2s,3r,4s,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol (NP0299015)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 10:36:32 UTC

Updated at

2022-09-10 10:36:32 UTC

NP-MRD ID

NP0299015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol

Description

Bugbanoside A belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (2s,3r,4s,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol is found in Actaea simplex. Based on a literature review very few articles have been published on Bugbanoside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102212362D          

 45 53  0  0  1  0            999 V2000
    5.5651    4.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    3.3739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7117    3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    2.5212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5977    3.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    3.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523    1.9648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0573    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    1.8022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5466    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    1.9546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1079    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    1.8298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3027    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    1.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2485    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.4038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1459    1.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    1.7164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5402    1.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    2.8340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5736    3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    3.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9987    3.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    2.5214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2151    2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094    2.4550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7899    3.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.8962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3968    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    2.1424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1842    2.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    2.6348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8422    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
  8 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  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
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  1  0  0  0
 17 40  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 43  1  1  0  0  0
 13 45  1  0  0  0  0
  2 45  1  0  0  0  0
M  END

     RDKit          3D

 97105  0  0  0  0  0  0  0  0999 V2000
    5.2457    0.9838    3.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278    0.3143    1.6705 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3562    0.4716    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905   -0.3643   -0.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9994   -0.4536   -0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    0.7501   -0.6362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9961    0.7576   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    1.1781   -0.2931 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1415    2.6684   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    0.7104   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    0.8275   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    0.3628   -1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    0.8317   -0.7511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4952    0.8686   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    1.8621   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -0.5005   -1.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    1.2476    0.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2156    0.2537    0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279    0.5657    0.4389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0017    0.4706    1.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9297   -0.8377    2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8774   -1.6834    1.4557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0534   -1.7950    2.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1761   -1.3021    0.0585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9850   -2.4498   -0.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4298   -0.1377   -0.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4008    0.7763   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    1.4068    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    0.0682    1.5240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1762   -0.1128    2.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    0.0270    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7430   -1.1769    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    0.1517    0.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3706    0.5524    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.7774    2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    0.4208    0.8865 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5479   -1.0486    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.9781    0.8426 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1167    0.1223   -1.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7128   -0.9337   -1.9913 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0445   -0.6045   -2.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629   -2.0892   -1.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7617   -3.5034   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731   -1.8331    0.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -1.7316    0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1249    2.0698    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    0.5030    3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156    0.7949    3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -0.7506    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2095    0.2275    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736    1.5373    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    1.5912   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -0.2001   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    1.5187   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817    3.0797    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    3.0645   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    3.0974   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    1.2434   -2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    0.9312   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -0.7037   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    1.8759   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    1.3823   -2.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    2.5491   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    2.4362   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -0.4308   -2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -0.9168   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -1.2319   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952    2.2309    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5920    1.6558    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1650   -0.8501    3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8860   -1.2107    2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4586   -2.7370    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5137   -2.6487    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2985   -1.1505   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9245   -2.2095   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010   -0.4686   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0291    0.9419   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566    2.1664    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118    1.6962    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -0.7056    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    0.6545    3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -1.7039   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398   -1.8694    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    1.4726    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -0.3123    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832    0.1627    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    1.8220    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -1.5390    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -1.5587    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -1.3299   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    2.0481    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214   -1.2483   -2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663   -0.7669   -3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556   -4.0847   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7214   -4.0329   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378   -3.4868   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172   -2.4535    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 39  1  6
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 31  1  0
 31 32  1  6
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 31 29  1  0
 29 30  1  0
 29 28  1  0
 28 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 17 14  1  0
 14 15  1  0
 14 16  1  0
 38  2  1  0
 26 19  1  0
 45  4  1  0
 38  6  1  0
 45 42  1  0
 36  8  1  0
 33 10  1  0
 14 13  1  0
 33 31  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  1
  3 50  1  0
  3 51  1  0
 40 92  1  6
 41 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
 45 97  1  1
  6 52  1  6
  7 53  1  0
  7 54  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  1
 32 82  1  0
 32 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  6
 29 80  1  6
 30 81  1  0
 28 78  1  0
 28 79  1  0
 17 68  1  6
 19 69  1  6
 21 70  1  0
 21 71  1  0
 22 72  1  6
 23 73  1  0
 24 74  1  1
 25 75  1  0
 26 76  1  6
 27 77  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
M  END


  Mrv1652309102212362D          

 45 53  0  0  1  0            999 V2000
    5.5651    4.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    3.3739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7117    3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    2.5212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5977    3.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    3.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523    1.9648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0573    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    1.8022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5466    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    1.9546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1079    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    1.8298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3027    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    1.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2485    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.4038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1459    1.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    1.7164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5402    1.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    2.8340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5736    3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    3.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9987    3.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    2.5214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2151    2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094    2.4550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7899    3.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.8962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3968    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    2.1424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1842    2.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    2.6348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8422    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
  8 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  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
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  1  0  0  0
 17 40  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 43  1  1  0  0  0
 13 45  1  0  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@]2(OC(O)[C@@]3(C)O[C@@H]23)O[C@H]2C[C@@]3(C)C4=CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)[C@@H](O)C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O10/c1-16-12-35(27-32(6,44-27)28(40)45-35)43-18-13-31(5)20-8-7-19-29(2,3)22(42-26-25(39)24(38)17(36)14-41-26)11-21(37)34(19)15-33(20,34)10-9-30(31,4)23(16)18/h8,16-19,21-28,36-40H,7,9-15H2,1-6H3/t16-,17-,18+,19+,21+,22+,23+,24+,25-,26+,27-,28?,30-,31+,32+,33+,34-,35-/m1/s1

> <INCHI_KEY>
KKXMHOBIFLYTGL-MZVJMKDJSA-N

> <FORMULA>
C35H52O10

> <MOLECULAR_WEIGHT>
632.791

> <EXACT_MASS>
632.356047874

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.932625110943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-[(1R,1'S,2R,4'R,5S,5'R,6'R,10'S,12'R,16'S,18'S,20'S,21'S)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol

> <JCHEM_LOGP>
1.8294612076666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.272218717934546

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.072447238597553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9828781037374386

> <JCHEM_POLAR_SURFACE_AREA>
150.6

> <JCHEM_REFRACTIVITY>
159.72850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-[(1R,1'S,2R,4'R,5S,5'R,6'R,10'S,12'R,16'S,18'S,20'S,21'S)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol

> <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      10.388   7.712   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.999   6.298   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.529   6.120   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.139   4.706   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.182   5.839   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.582   5.197   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.924   5.952   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.404   3.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.907   3.331   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.912   2.208   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.894   3.364   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.220   3.471   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.691   3.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.535   2.631   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.210   3.416   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.032   1.886   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.740   2.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.403   1.453   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.933   0.994   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.800   2.037   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.330   1.577   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.038   0.210   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.106   0.643   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.198   2.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.272   2.161   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.405   3.204   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.875   2.744   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.008   3.787   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.671   5.290   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.804   6.333   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.201   5.750   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.864   7.252   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.068   4.707   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.402   5.166   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.534   4.123   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.004   4.583   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.341   6.085   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.137   3.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.474   5.042   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.607   3.999   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.944   5.502   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.414   5.961   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.547   4.918   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.039   6.378   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.080   5.062   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11   12                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    8    4                                                  
CONECT   12    4   13                                                       
CONECT   13   12   14   45                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   43                                             
CONECT   16   15                                                            
CONECT   17   15   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   38                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33                                                            
CONECT   35   24   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   20   39   40                                             
CONECT   39   38   40                                                       
CONECT   40   39   17   38   41                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   15   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   13    2                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₁₀

Average Mass

632.7910 Da

Monoisotopic Mass

632.35605 Da

IUPAC Name

(2S,3R,4S,5R)-2-[(1R,1'S,2R,4'R,5S,5'R,6'R,10'S,12'R,16'S,18'S,20'S,21'S)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@]2(OC(O)[C@@]3(C)O[C@@H]23)O[C@H]2C[C@@]3(C)C4=CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)[C@@H](O)C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C

InChI Identifier

InChI=1S/C35H52O10/c1-16-12-35(27-32(6,44-27)28(40)45-35)43-18-13-31(5)20-8-7-19-29(2,3)22(42-26-25(39)24(38)17(36)14-41-26)11-21(37)34(19)15-33(20,34)10-9-30(31,4)23(16)18/h8,16-19,21-28,36-40H,7,9-15H2,1-6H3/t16-,17-,18+,19+,21+,22+,23+,24+,25-,26+,27-,28?,30-,31+,32+,33+,34-,35-/m1/s1

InChI Key

KKXMHOBIFLYTGL-MZVJMKDJSA-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
Actaea simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
1-hydroxysteroid
Hydroxysteroid
O-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Ketal
Oxane
Monosaccharide
Para-dioxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Acetal
Organic oxygen compound
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	1.83	ChemAxon
pKa (Strongest Acidic)	11.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	150.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	159.73 m³·mol⁻¹	ChemAxon
Polarizability	69.93 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00058388

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

102120220

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,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol (NP0299015)

MOL for NP0299015 ((2s,3r,4s,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol)

3D MOL for NP0299015 ((2s,3r,4s,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol)

3D SDF for NP0299015 ((2s,3r,4s,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol)

3D-SDF for NP0299015 ((2s,3r,4s,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol)

PDB for NP0299015 ((2s,3r,4s,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol)

3D PDB for NP0299015 ((2s,3r,4s,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol)

SMILES for NP0299015 ((2s,3r,4s,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol)

INCHI for NP0299015 ((2s,3r,4s,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol)

Structure for NP0299015 ((2s,3r,4s,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol)

3D Structure for NP0299015 ((2s,3r,4s,5r)-2-[(1r,1's,2r,4'r,5s,5'r,6'r,10's,12'r,16's,18's,20's,21's)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-ene-4,20'-dioloxy]oxane-3,4,5-triol)