NP-MRD: Showing NP-Card for 4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (NP0220697)

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Record Information

Version

2.0

Created at

2022-09-05 22:04:59 UTC

Updated at

2022-09-05 22:04:59 UTC

NP-MRD ID

NP0220697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

Description

2Beta-Hydroxy-3beta-(beta-D-glucopyranosyloxy)olean-12-ene-23,28-dioic acid dimethyl ester belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate is found in Castanospermum australe. Based on a literature review very few articles have been published on 2beta-Hydroxy-3beta-(beta-D-glucopyranosyloxy)olean-12-ene-23,28-dioic acid dimethyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062200052D          

 49 54  0  0  1  0            999 V2000
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -5.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635   -6.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  1  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 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
 24 33  1  0  0  0  0
 33 34  1  1  0  0  0
 22 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 16 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
   -8.8538   -2.2833    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651   -1.7559    1.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -1.1753    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3135   -1.1009   -0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406   -0.6450    0.9121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5936    0.2366    2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    1.6904    1.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062    2.2064    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760    3.5979    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5060    2.3703    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    1.3480   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076    0.0996   -0.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4610    0.2672   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    1.3503   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    1.5210   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    0.2383   -0.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7848    0.1806   -1.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8233    0.4235   -2.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    1.2751   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    0.7362    0.6451 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3300    1.8459    1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.2181    0.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4642    0.4791   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626    0.4762   -0.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1584    1.7828   -0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.8509    0.6678 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7628    3.2721    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    3.9452   -0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4376    1.0349    0.0588 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8623    0.0143    0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    0.4822   -1.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1580    1.4660   -2.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -0.1643   -1.3138 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8211   -1.5357   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -1.3015   -0.7214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3225   -1.4969   -2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -2.5852    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -3.5585   -0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6527    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -3.8060    2.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.1361   -0.5904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5600   -2.2479   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -2.2644   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.9325   -0.6778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0030   -0.9158   -2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -0.8652    0.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0964   -0.5669    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -2.0989    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523   -1.9002    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8755   -3.3584    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4108   -2.0542    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3699   -1.6934    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458    0.1463    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504   -0.1148    2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456    1.9456    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7508    2.2621    2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    3.6982    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000    4.3445    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    3.8228   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0863    1.8999    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8228    3.4316    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952    1.9541    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7045    1.0136   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    1.8589   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155   -0.5813   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    2.1643   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    2.1522    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    2.1481   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    0.1446    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    1.3766   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.3973   -3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    0.6494   -2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    2.0089    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    1.8704   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    0.2955    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    2.4787    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911   -0.5930    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -0.0854    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883    1.4072    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    3.8061    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7126    3.2369    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    4.8965   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3083    1.7032   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952   -0.6079    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8271   -0.2931   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0277    1.8907   -2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -0.0217   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344   -2.0535   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.5949   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345   -1.7447   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -2.3420   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -4.5114    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -3.4230    3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737   -4.3076    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -1.1829    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -2.1975   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -3.2337   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -3.0194   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -2.6287    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -1.0626   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    0.0434   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -1.6973   -2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -1.1998    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49108  1  0
 49109  1  0
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 47103  1  0
 47104  1  0
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  1 51  1  0
  1 52  1  0
M  END


  Mrv1652309062200052D          

 49 54  0  0  1  0            999 V2000
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   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -5.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635   -6.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  1  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 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
 24 33  1  0  0  0  0
 33 34  1  1  0  0  0
 22 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 16 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@@]12C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O11/c1-33(2)13-15-38(32(45)47-8)16-14-35(4)20(21(38)17-33)9-10-24-34(3)18-22(40)29(49-30-28(43)27(42)26(41)23(19-39)48-30)37(6,31(44)46-7)25(34)11-12-36(24,35)5/h9,21-30,39-43H,10-19H2,1-8H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,34+,35+,36+,37-,38-/m0/s1

> <INCHI_KEY>
SFDCJCLBKPVTLL-CGZIXDKBSA-N

> <FORMULA>
C38H60O11

> <MOLECULAR_WEIGHT>
692.887

> <EXACT_MASS>
692.413562752

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.44674506717014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8a-dimethyl (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate

> <JCHEM_LOGP>
3.2325748916666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.157646756725274

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.205288227465333

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083557316108

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
178.65470000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,8a-dimethyl (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.114  -3.135   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.971  -9.340   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.879 -12.837   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12   49                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   44                                                  
CONECT   17   16   18   19   41                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24   34                                                  
CONECT   34   33                                                            
CONECT   35   22   36   37   41                                             
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   35   17   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   16   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   13   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48    5                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
2b-Hydroxy-3b-(b-D-glucopyranosyloxy)olean-12-ene-23,28-dioate dimethyl ester	Generator
2b-Hydroxy-3b-(b-D-glucopyranosyloxy)olean-12-ene-23,28-dioic acid dimethyl ester	Generator
2beta-Hydroxy-3beta-(beta-D-glucopyranosyloxy)olean-12-ene-23,28-dioate dimethyl ester	Generator
2Β-hydroxy-3β-(β-D-glucopyranosyloxy)olean-12-ene-23,28-dioate dimethyl ester	Generator
2Β-hydroxy-3β-(β-D-glucopyranosyloxy)olean-12-ene-23,28-dioic acid dimethyl ester	Generator

Chemical Formula

C₃₈H₆₀O₁₁

Average Mass

692.8870 Da

Monoisotopic Mass

692.41356 Da

IUPAC Name

4,8a-dimethyl (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate

Traditional Name

4,8a-dimethyl (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@@]12C)C(=O)OC

InChI Identifier

InChI=1S/C38H60O11/c1-33(2)13-15-38(32(45)47-8)16-14-35(4)20(21(38)17-33)9-10-24-34(3)18-22(40)29(49-30-28(43)27(42)26(41)23(19-39)48-30)37(6,31(44)46-7)25(34)11-12-36(24,35)5/h9,21-30,39-43H,10-19H2,1-8H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,34+,35+,36+,37-,38-/m0/s1

InChI Key

SFDCJCLBKPVTLL-CGZIXDKBSA-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
Castanospermum australe	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
12-hydroxysteroid
Hydroxysteroid
12-alpha-hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Methyl ester
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Acetal
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.23	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	178.65 m³·mol⁻¹	ChemAxon
Polarizability	77.45 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

101630395

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (NP0220697)

MOL for NP0220697 (4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

3D MOL for NP0220697 (4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

3D SDF for NP0220697 (4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

3D-SDF for NP0220697 (4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

PDB for NP0220697 (4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

3D PDB for NP0220697 (4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

SMILES for NP0220697 (4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

INCHI for NP0220697 (4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

Structure for NP0220697 (4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)

3D Structure for NP0220697 (4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate)