NP-MRD: Showing NP-Card for (+)-Bruguierin C (NP0077901)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 23:02:39 UTC

Updated at

2022-04-28 23:02:39 UTC

NP-MRD ID

NP0077901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Bruguierin C

Description

Bruguierins C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Bruguierin C is found in Bruguiera gymmorrhiza and Bruguiera gymnorhiza. Based on a literature review very few articles have been published on bruguierins C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201022D          

 54 57  0  0  1  0            999 V2000
   -5.8436   -2.2210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5060   -1.7292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4114   -0.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6543   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919   -1.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0865   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -0.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670   -2.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9555    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1860    0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0738   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8309   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9255   -1.5653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2631   -2.0571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3577   -2.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148   -3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7772   -2.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6826   -1.8931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4328   -1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9911   -2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5859   -2.8760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9292   -3.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2724   -4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7944   -5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1376   -5.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6596   -6.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3319   -6.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9872   -5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1815   -7.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5248   -7.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6794   -3.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1790   -3.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6741   -1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4036   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6006   -2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382   -3.0405    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
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  3 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 40 49  1  1  0  0  0
 40 50  1  1  0  0  0
 36 51  1  6  0  0  0
 31 52  1  1  0  0  0
  2 53  1  1  0  0  0
  1 54  1  1  0  0  0
M  END

     RDKit          3D

140143  0  0  0  0  0  0  0  0999 V2000
   16.9468   -1.8488    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6346   -2.4194    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8912   -1.3541    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5430   -0.1608    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6651   -0.5143   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3436   -1.1176   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5091   -0.2334    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1059    1.0576    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3292    1.1836   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9807    0.6219   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277   -0.8155   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   -1.1017   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331   -0.4847   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079   -0.8864   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -0.2534    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    1.2517    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    1.8647   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    1.6441   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    1.8994   -2.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044    1.1581   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476    0.9034   -0.7391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3034   -0.4906   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -0.6769   -0.5407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9066   -2.0193   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    0.1740    0.5332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0688   -0.4478    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    1.5920    0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6089    2.4304    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    2.4863    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.1073    1.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8565    0.7019    2.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.1935    0.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5921   -1.1474    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   -0.8694   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754   -0.1241    0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1403    0.2874   -0.0201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2448   -0.6594    0.4233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0689   -2.0456   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3267   -0.7527    1.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5170   -0.0863   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7235   -0.8698    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4451   -1.4018   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6775   -2.2093   -0.6186 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.8074   -1.4174   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0631   -2.3659    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5068   -3.4117   -1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3049   -3.2406   -2.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3837    1.6052    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1240    1.7554    1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1124    1.2417    0.6068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1748    2.1365   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    1.9123    0.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1564    2.2777    1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    3.2225   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7877   -2.5280    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8255   -1.5635   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1939   -0.9195    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0397   -2.9233   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9536   -3.1895    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5191   -1.0836    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9726   -1.8080    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5028    0.2152    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1571    0.6477    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2444   -1.1765   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4406    0.4015   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7743   -1.4733   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5848   -2.0387    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1637    0.0060    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6618   -0.7476    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5923    1.7037    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0494    1.6893   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9828    0.9671   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1914    2.3129   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417    1.1244   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5855    0.9714   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515   -1.4275   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582   -1.3285   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458   -2.1916   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201   -0.7441   -2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180    0.6174   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -0.9572    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -0.6396   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -1.9822   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699   -0.5337    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -0.6228    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    1.6275    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    1.6133    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    1.5535   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    2.9697   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.1831   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -1.0961   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -1.0251    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -0.6295   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -2.6484   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -1.0820    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    0.2071    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -1.2315    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    1.9267   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    2.1044    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    3.4738    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858    3.0984    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535    3.0556    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -0.2558    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    1.5124    3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    0.8435    3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205    0.6575   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -1.7563    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -1.6510   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328   -0.2180   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997   -1.8041   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8114   -0.5947    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2824    0.4010   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0535   -2.5640   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8569   -2.0144   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3457   -2.6516    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0911   -1.6769    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3375   -0.1490   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6469    0.9747    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0503   -1.0298    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1151   -1.2395   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3480   -0.7938   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4032   -0.7082   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5368   -2.0841   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1325   -2.7136    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4838   -3.1712    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0413   -1.4070    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6441   -4.0400   -3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2668    1.5479    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5282    2.4477    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374    1.0075    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9563    2.7644    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2530    3.1930   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881    2.1439   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0326    1.9953   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    2.7433    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    1.4454    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    3.0779    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.4329   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    4.0561   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    3.1170   -1.7082 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  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  6
 36 37  1  0
 37 38  1  0
 37 39  1  1
 37 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  6
 46 47  1  0
 27 52  1  0
 52 53  1  1
 52 54  1  0
 52 21  1  0
 32 25  1  0
 50 35  1  0
 50 30  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
  9 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 21 90  1  6
 22 91  1  0
 22 92  1  0
 23 93  1  6
 24 94  1  0
 26 95  1  0
 26 96  1  0
 26 97  1  0
 27 98  1  6
 28 99  1  0
 28100  1  0
 29101  1  0
 29102  1  0
 31103  1  0
 31104  1  0
 31105  1  0
 32106  1  6
 33107  1  0
 33108  1  0
 34109  1  0
 34110  1  0
 35111  1  1
 36112  1  6
 48128  1  0
 48129  1  0
 49130  1  0
 49131  1  0
 51132  1  0
 51133  1  0
 51134  1  0
 38113  1  0
 38114  1  0
 38115  1  0
 39116  1  0
 40117  1  0
 40118  1  0
 41119  1  0
 42120  1  0
 44121  1  0
 44122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 45126  1  0
 47127  1  0
 53135  1  0
 53136  1  0
 53137  1  0
 54138  1  0
 54139  1  0
 54140  1  0
M  END


  Mrv1652304292201022D          

 54 57  0  0  1  0            999 V2000
   -5.8436   -2.2210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5060   -1.7292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4114   -0.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6543   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919   -1.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0865   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -0.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670   -2.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9555    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1860    0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0738   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8309   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9255   -1.5653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2631   -2.0571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3577   -2.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148   -3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7772   -2.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6826   -1.8931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4328   -1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9911   -2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5859   -2.8760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9292   -3.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2724   -4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7944   -5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1376   -5.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6596   -6.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3319   -6.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9872   -5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1815   -7.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5248   -7.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6794   -3.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1790   -3.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6741   -1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4036   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6006   -2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382   -3.0405    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
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  3 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 40 49  1  1  0  0  0
 40 50  1  1  0  0  0
 36 51  1  6  0  0  0
 31 52  1  1  0  0  0
  2 53  1  1  0  0  0
  1 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0077901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@](C)(O)C\C=C\C(C)(C)OO)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H86O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-42(50)53-41-35-40(49)48(9)38(44(41,4)5)30-34-46(7)39(48)28-27-36-37(29-33-45(36,46)6)47(8,51)32-25-31-43(2,3)54-52/h25,31,36-41,49,51-52H,10-24,26-30,32-35H2,1-9H3/b31-25+/t36-,37+,38+,39+,40-,41+,45-,46-,47+,48+/m1/s1

> <INCHI_KEY>
PNIOLRUIMUJAKL-MZOLOXAHSA-N

> <FORMULA>
C48H86O6

> <MOLECULAR_WEIGHT>
759.21

> <EXACT_MASS>
758.642440489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
96.40215913929178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5S,7S,10R,11R,14S,15R)-14-[(2S,4E)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-3-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl octadecanoate

> <ALOGPS_LOGP>
9.73

> <JCHEM_LOGP>
12.525074738333332

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.60714718497129

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.699547051781236

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47607557344464746

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
223.2076000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5S,7S,10R,11R,14S,15R)-14-[(2S,4E)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-3-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0     -10.908  -4.146   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.145  -3.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.968  -1.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.555  -1.086   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.318  -2.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.495  -3.534   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.905  -1.392   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.845  -3.840   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.255  -1.698   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.019  -2.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.605  -2.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.369  -2.922   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.044  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.281  -3.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.694  -2.616   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.931  -3.534   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.344  -2.922   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.580  -3.840   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.994  -3.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.170  -1.698   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.583  -1.086   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.820  -2.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.233  -1.392   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.470  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.883  -1.698   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.117   0.348   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.681   0.182   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.204  -0.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.618  -1.392   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.794  -2.922   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.558  -3.840   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.734  -5.370   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.148  -5.982   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.384  -5.064   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.208  -3.534   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.608  -2.893   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.650  -4.027   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.894  -5.368   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -18.534  -6.769   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -19.175  -8.169   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.283  -9.424   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.924 -10.825   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -18.031 -12.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -19.286 -12.972   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -16.776 -11.187   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -17.139 -13.335   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -17.780 -14.735   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -19.935  -6.128   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -17.134  -7.410   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.192  -1.994   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -15.687  -1.667   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.321  -4.758   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -11.085  -5.676   0.000  0.00  0.00           O+0
CONECT    1    2    6   54                                                  
CONECT    2    1    3   32   53                                             
CONECT    3    2    4   29                                                  
CONECT    4    3    5   27   28                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    3   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36   52                                             
CONECT   32   31    2   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   31   37   51                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35   40                                                  
CONECT   40   39   41   49   50                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48                                                       
CONECT   48   47                                                            
CONECT   49   40                                                            
CONECT   50   40                                                            
CONECT   51   36                                                            
CONECT   52   31                                                            
CONECT   53    2                                                            
CONECT   54    1                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₈₆O₆

Average Mass

759.2100 Da

Monoisotopic Mass

758.64244 Da

IUPAC Name

(1S,2R,3R,5S,7S,10R,11R,14S,15R)-14-[(2S,4E)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-3-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl octadecanoate

Traditional Name

(1S,2R,3R,5S,7S,10R,11R,14S,15R)-14-[(2S,4E)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-3-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@](C)(O)C\C=C\C(C)(C)OO)C1(C)C

InChI Identifier

InChI=1S/C48H86O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-42(50)53-41-35-40(49)48(9)38(44(41,4)5)30-34-46(7)39(48)28-27-36-37(29-33-45(36,46)6)47(8,51)32-25-31-43(2,3)54-52/h25,31,36-41,49,51-52H,10-24,26-30,32-35H2,1-9H3/b31-25+/t36-,37+,38+,39+,40-,41+,45-,46-,47+,48+/m1/s1

InChI Key

PNIOLRUIMUJAKL-MZOLOXAHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Bruguiera gymmorrhiza	Plant	KNApSAcK
Bruguiera gymnorhiza	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
20-hydroxysteroid
Steroid ester
Hydroxysteroid
14-alpha-methylsteroid
1-hydroxysteroid
Steroid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Hydroperoxide
Carboxylic acid ester
Peroxol
Monocarboxylic acid or derivatives
Alkyl hydroperoxide
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	9.73	ALOGPS
logP	12.53	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	223.21 m³·mol⁻¹	ChemAxon
Polarizability	96.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9803923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11629176

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Bruguierin C (NP0077901)

MOL for NP0077901 ((+)-Bruguierin C)

3D MOL for NP0077901 ((+)-Bruguierin C)

3D SDF for NP0077901 ((+)-Bruguierin C)

3D-SDF for NP0077901 ((+)-Bruguierin C)

PDB for NP0077901 ((+)-Bruguierin C)

3D PDB for NP0077901 ((+)-Bruguierin C)

SMILES for NP0077901 ((+)-Bruguierin C)

INCHI for NP0077901 ((+)-Bruguierin C)

Structure for NP0077901 ((+)-Bruguierin C)

3D Structure for NP0077901 ((+)-Bruguierin C)