NP-MRD: Showing NP-Card for (3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid (NP0145565)

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Record Information

Version

2.0

Created at

2022-09-02 00:47:36 UTC

Updated at

2022-09-02 00:47:36 UTC

NP-MRD ID

NP0145565

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Buxifolioside II 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. (3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid is found in Ilex buxifolia. (3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid was first documented in 2004 (PMID: 15497942). Based on a literature review very few articles have been published on Buxifolioside II.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022202472D          

 47 52  0  0  1  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  1  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   -5.2520    0.0000 C   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
    0.7145   -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
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    0.0000 O   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
    2.3645   -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  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
    2.3645   -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  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
    6.0770   -5.2520    0.0000 C   0  0  2  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
    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  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8266   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -2.9985    0.0000 O   0  0  0  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  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 27 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  6  0  0  0
 44 24  1  1  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   -2.9718    0.5623    3.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -0.8586    3.6950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5263   -1.5146    2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -2.5073    1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -1.8525    0.8690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7604   -1.2743   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -1.6666   -1.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -0.2882   -0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    0.2839   -1.0315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2035    1.6409   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307    2.2704   -2.1545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3880    3.6349   -1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3034    3.5115   -0.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8398    1.4468   -2.8744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2083    0.7493   -3.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6869    0.5768   -2.0141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9491    1.1067   -1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    0.1668   -0.7559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3243   -1.1098   -0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.9239    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -2.5507   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -1.3281    0.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8871   -1.8279    1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -0.3399    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648    0.9640    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    1.5970    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    0.5386   -0.0981 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6534    0.9828   -0.7682 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4395    1.5016   -2.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309    2.1478    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364    1.7995    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871    1.2614   -0.1947 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0398    2.2099   -1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    0.0424   -0.8937 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7371   -1.1536   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854   -0.0266   -2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    0.0685   -3.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8589   -0.2204   -2.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -0.1806   -0.6377 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0645   -1.3941   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -1.5930   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -0.6440   -0.7491 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6440   -0.2073   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -0.7204    1.5992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1277   -0.9390    3.0717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3295    0.1472    3.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -2.2134    3.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037    0.5585    3.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    1.2631    3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    0.9180    4.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -1.3583    4.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -2.0583    3.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -0.7639    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -3.3302    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726   -2.9620    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -0.1732   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255    2.5310   -2.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442    4.2705   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874    4.1375   -2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9877    4.0240    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358    2.1664   -3.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549    0.2585   -4.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723   -0.3763   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4431    0.4759   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855    0.8664    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409   -1.1992    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -3.6681    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -3.5202   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -2.5249   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -3.4477   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -2.8211    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -1.1500    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -2.0661    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    1.6942    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    2.4305    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    2.1062   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.2142    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.7601   -2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168    2.1533   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    2.3007   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    3.0386   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    2.4941    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629    1.1130    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    2.7713    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743    1.0268    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444    3.0004   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747   -2.0337   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7756   -0.8576    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766   -1.3734    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133   -0.7072   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -0.4214    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -2.2730   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871   -1.5087   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -2.6584   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -1.6458   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -0.1306   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -0.9980   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    0.7088   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    0.1311    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    1.0010    4.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    0.5035    3.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -0.3106    4.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -2.4559    4.2835 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  5  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 34 36  1  6
 36 38  1  0
 36 37  2  0
 24 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  6
  5  6  1  6
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 45  2  1  0
 18  9  1  0
 44  5  1  0
 42 22  1  0
 42 27  1  0
 39 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  1
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  1
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  1
 33 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 39 91  1  1
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 38 90  1  0
 44 99  1  1
 46100  1  0
 46101  1  0
 46102  1  0
 47103  1  0
  9 56  1  6
 11 57  1  6
 12 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  6
 15 62  1  0
 16 63  1  6
 17 64  1  0
 18 65  1  1
 19 66  1  0
M  END


  Mrv1652309022202472D          

 47 52  0  0  1  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  1  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   -5.2520    0.0000 C   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
    0.7145   -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
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    0.0000 O   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
    2.3645   -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  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
    2.3645   -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  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
    6.0770   -5.2520    0.0000 C   0  0  2  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
    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  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8266   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -2.9985    0.0000 O   0  0  0  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  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 27 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  6  0  0  0
 44 24  1  1  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0145565

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O11/c1-18-9-14-36(30(44)47-28-26(41)25(40)24(39)20(17-37)46-28)16-15-32(3)19(27(36)35(18,6)45)7-8-21-31(2)12-11-23(38)34(5,29(42)43)22(31)10-13-33(21,32)4/h7,18,20-28,37-41,45H,8-17H2,1-6H3,(H,42,43)/t18-,20+,21+,22+,23-,24+,25-,26+,27+,28-,31+,32+,33+,34+,35+,36-/m0/s1

> <INCHI_KEY>
AWFZJSUJFSUBQU-JVMPQTDASA-N

> <FORMULA>
C36H56O11

> <MOLECULAR_WEIGHT>
664.833

> <EXACT_MASS>
664.382262623

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.26504018118908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.2681764203333326

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.192467789659933

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.567600236876101

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936801758814

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
169.45150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.39e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.206  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.596 -15.138   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.971  -9.340   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.410  -6.320   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.157  -5.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20   44                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   42                                             
CONECT   23   22                                                            
CONECT   24   22   25   44                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   42                                                  
CONECT   28   27   29   30   39                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   39                                             
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   28   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   27   22   43                                             
CONECT   43   42                                                            
CONECT   44   24    5   45                                                  
CONECT   45   44    2   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₁₁

Average Mass

664.8330 Da

Monoisotopic Mass

664.38226 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H56O11/c1-18-9-14-36(30(44)47-28-26(41)25(40)24(39)20(17-37)46-28)16-15-32(3)19(27(36)35(18,6)45)7-8-21-31(2)12-11-23(38)34(5,29(42)43)22(31)10-13-33(21,32)4/h7,18,20-28,37-41,45H,8-17H2,1-6H3,(H,42,43)/t18-,20+,21+,22+,23-,24+,25-,26+,27+,28-,31+,32+,33+,34+,35+,36-/m0/s1

InChI Key

AWFZJSUJFSUBQU-JVMPQTDASA-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
Ilex buxifolia	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
15-hydroxysteroid
Hydroxysteroid
Steroid
Hexose monosaccharide
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary 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

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

101358649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taketa AT, Gnoatto SC, Gosmann G, Pires VS, Schenkel EP, Guillaume D: Triterpenoids from Brazilian Ilex species and their in vitro antitrypanosomal activity. J Nat Prod. 2004 Oct;67(10):1697-700. doi: 10.1021/np040059+. [PubMed:15497942 ]
LOTUS database [Link]

Showing NP-Card for (3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid (NP0145565)

MOL for NP0145565 ((3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

3D MOL for NP0145565 ((3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

3D SDF for NP0145565 ((3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

3D-SDF for NP0145565 ((3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

PDB for NP0145565 ((3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

3D PDB for NP0145565 ((3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

SMILES for NP0145565 ((3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

INCHI for NP0145565 ((3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

Structure for NP0145565 ((3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

3D Structure for NP0145565 ((3s,4r,4ar,6ar,6bs,8as,11s,12r,12as,14ar,14br)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)