NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0232627)

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Record Information

Version

2.0

Created at

2022-09-06 13:55:33 UTC

Updated at

2022-09-06 13:55:33 UTC

NP-MRD ID

NP0232627

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Vernonioside D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Gymnanthemum amygdalinum. (2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol was first documented in 2019 (PMID: 31033070). Based on a literature review very few articles have been published on Vernonioside D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062215552D          

 47 54  0  0  1  0            999 V2000
    7.2840   -4.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715   -2.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3639   -1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0314   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3413   -1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0863   -0.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3017   -0.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7538   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4212   -0.8975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2282   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2901    0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8421   -0.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6491   -0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2011   -0.8245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0081   -0.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5601   -1.2661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3671   -1.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9191   -1.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7261   -1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9811   -0.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6642   -2.4923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2162   -3.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572   -2.6638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6023   -3.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3052   -2.0507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4982   -2.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9462   -1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1392   -1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5872   -1.1676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3323   -1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7802   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5253   -2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183   -2.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1663   -1.6821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8307   -2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1113   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8959   -3.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439   -3.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7764   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2064   -3.9188    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  1  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 10 40  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  1  0  0  0
  9 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

 99106  0  0  0  0  0  0  0  0999 V2000
   -9.4779    1.6408    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5779    0.4724    0.0749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3417   -0.6596   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6092   -1.2083   -1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3546   -0.6687   -1.5452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6335   -0.6733   -2.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337   -1.2614   -0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -0.3992   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1540    0.9896   -0.3735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2461    1.3501    0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246    0.9211    1.5435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2225    0.9396    2.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115   -0.4727    0.9856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6080   -1.1159    1.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6152   -2.5460    0.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4367   -3.4917    1.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -2.6182   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -1.7436    0.6025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2007   -1.3153    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.9939   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -1.5101   -1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.9404   -0.4243 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8698   -0.6842   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005    0.1863   -0.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7918    0.6632   -0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    0.2709   -0.1984 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7978    1.3673    0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7411    0.9030    1.0593 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6113    2.0399    1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5452    1.5432    2.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5529   -0.2474    0.5350 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4930   -1.3727    1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2477   -0.5913   -0.8931 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0138    0.1739   -1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868   -0.5183   -1.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2428   -1.8011   -1.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    1.3629    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.9159    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.2789    0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7035    1.2946   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -0.1064    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.6089    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    0.2497    1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   -0.4957    0.7546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2514    0.2945   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125    0.7444   -0.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8955    1.6599   -1.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5929    2.3061   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4813    1.2999    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0525    2.2212    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0336    0.1544    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6684   -1.4212    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2810   -0.2536   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3837   -0.4605   -3.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   -1.6231   -3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042    0.1860   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024   -0.6122   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006    1.7133   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758    1.6226    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613    0.6715    3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504   -1.0660    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838   -1.2438    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059   -2.8147    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -3.0321    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -2.2229   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -3.6625   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -2.1693    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -2.8761   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -2.2977   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -0.6639   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -1.7409    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -0.3251   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035   -1.6796   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -0.3960    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756   -0.3426    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1869    0.5144    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177    2.7705    2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1459    2.5326    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1496    0.9863    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6292    0.0780    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9500   -2.0968    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004   -1.6509   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3964    0.5046   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728   -0.0139   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452   -1.9409   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    1.8646    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    2.0460   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    1.8073    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2077    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    1.1890   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    1.2012   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    2.3053   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    1.5131    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -0.4297    2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    1.1723    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.0963   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -0.2768   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.8727   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1600    2.2254   -2.2189 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  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 37  1  0
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 13  8  1  0
 44 14  1  0
 35 26  1  0
 44 18  1  0
 41 19  1  0
 39 22  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
  6 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  6
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 20 68  1  0
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 21 70  1  0
 22 71  1  1
 23 72  1  0
 23 73  1  0
 24 74  1  1
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
 26 75  1  1
 28 76  1  1
 29 77  1  0
 29 78  1  0
 30 79  1  0
 31 80  1  6
 32 81  1  0
 33 82  1  1
 34 83  1  0
 35 84  1  6
 36 85  1  0
 47 99  1  0
M  END


  Mrv1652309062215552D          

 47 54  0  0  1  0            999 V2000
    7.2840   -4.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715   -2.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3639   -1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0314   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3413   -1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0863   -0.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3017   -0.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7538   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4212   -0.8975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2282   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2901    0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8421   -0.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6491   -0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2011   -0.8245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0081   -0.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5601   -1.2661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3671   -1.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9191   -1.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7261   -1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9811   -0.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6642   -2.4923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2162   -3.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572   -2.6638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6023   -3.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3052   -2.0507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4982   -2.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9462   -1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1392   -1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5872   -1.1676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3323   -1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7802   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5253   -2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183   -2.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1663   -1.6821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8307   -2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1113   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8959   -3.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439   -3.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7764   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2064   -3.9188    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  1  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 10 40  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  1  0  0  0
  9 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC2(C)OC3C(OC(O)C3C3[C@H](O)C[C@H]4C5=CC[C@H]6C[C@H](CC[C@]6(C)C5=CC[C@]34C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O12/c1-15-14-43-34(4)35(15,42)29-28(47-34)23(30(41)46-29)24-21(37)12-20-18-6-5-16-11-17(7-9-32(16,2)19(18)8-10-33(20,24)3)44-31-27(40)26(39)25(38)22(13-36)45-31/h6,8,15-17,20-31,36-42H,5,7,9-14H2,1-4H3/t15?,16-,17-,20-,21+,22+,23?,24?,25+,26-,27+,28?,29?,30?,31+,32-,33-,34?,35?/m0/s1

> <INCHI_KEY>
UAAOKEKGWXZRRZ-XFNIZDTGSA-N

> <FORMULA>
C35H52O12

> <MOLECULAR_WEIGHT>
664.789

> <EXACT_MASS>
664.345877114

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.58824223772116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,5S,7S,11R,13R,15S)-14-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0^{2,6}]undecan-5-yl}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.19958900166666765

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.022468196031987

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50756120021603

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8475767421034606

> <JCHEM_POLAR_SURFACE_AREA>
187.76

> <JCHEM_REFRACTIVITY>
165.89700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,5S,7S,11R,13R,15S)-14-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0^{2,6}]undecan-5-yl}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <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      13.597  -8.296   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.597  -6.756   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.351  -5.851   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.827  -4.386   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.367  -4.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.891  -2.921   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.613  -3.481   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      16.859  -4.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.399  -4.386   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.304  -3.140   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.828  -1.675   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.363  -1.199   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.074  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.320  -1.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.826  -1.355   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.302   0.109   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.808   0.430   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.839  -0.715   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.345  -0.395   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.375  -1.539   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      29.882  -1.219   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      30.912  -2.363   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      32.419  -2.043   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      33.449  -3.188   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.955  -2.867   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      35.431  -1.403   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      32.973  -4.652   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      34.004  -5.797   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      31.467  -4.972   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      30.991  -6.437   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      30.436  -3.828   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      28.930  -4.148   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      27.900  -3.004   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.393  -3.324   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.363  -2.179   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.887  -3.644   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.856  -2.500   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.381  -3.964   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.874  -4.284   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.844  -3.140   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.217  -4.547   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.874  -5.851   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.339  -6.326   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      17.629  -6.756   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.383  -5.851   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.843  -5.851   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.319  -7.315   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   46                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31                                                            
CONECT   33   20   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   18   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   15   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   10   14   41                                             
CONECT   41   40                                                            
CONECT   42    9   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44    8   46                                                  
CONECT   46   45    2    5   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₁₂

Average Mass

664.7890 Da

Monoisotopic Mass

664.34588 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2S,5S,7S,11R,13R,15S)-14-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0^{2,6}]undecan-5-yl}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1COC2(C)OC3C(OC(O)C3C3[C@H](O)C[C@H]4C5=CC[C@H]6C[C@H](CC[C@]6(C)C5=CC[C@]34C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12O

InChI Identifier

InChI=1S/C35H52O12/c1-15-14-43-34(4)35(15,42)29-28(47-34)23(30(41)46-29)24-21(37)12-20-18-6-5-16-11-17(7-9-32(16,2)19(18)8-10-33(20,24)3)44-31-27(40)26(39)25(38)22(13-36)45-31/h6,8,15-17,20-31,36-42H,5,7,9-14H2,1-4H3/t15?,16-,17-,20-,21+,22+,23?,24?,25+,26-,27+,28?,29?,30?,31+,32-,33-,34?,35?/m0/s1

InChI Key

UAAOKEKGWXZRRZ-XFNIZDTGSA-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
Vernonia amygdalina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
24-hydroxysteroid
Prostaglandin skeleton
Eicosanoid
Androstane-skeleton
16-hydroxysteroid
16-alpha-hydroxysteroid
Hydroxysteroid
Steroid
Delta-7-steroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Furofuran
Ketal
Fatty acyl
Oxane
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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	-0.2	ChemAxon
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	187.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	165.9 m³·mol⁻¹	ChemAxon
Polarizability	72.59 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	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

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

101683952

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Madzuki IN, Lau SF, Abdullah R, Mohd Ishak NI, Mohamed S: Vernonia amygdalina inhibited osteoarthritis development by anti-inflammatory and anticollagenase pathways in cartilage explant and osteoarthritis-induced rat model. Phytother Res. 2019 Jul;33(7):1784-1793. doi: 10.1002/ptr.6366. Epub 2019 Apr 29. [PubMed:31033070 ]
LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0232627)

MOL for NP0232627 ((2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0232627 ((2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0232627 ((2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0232627 ((2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0232627 ((2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0232627 ((2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0232627 ((2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0232627 ((2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0232627 ((2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0232627 ((2r,3r,4s,5s,6r)-2-{[(2r,3ar,5as,7s,9as,11as)-1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)