NP-MRD: Showing NP-Card for correolide (NP0158778)

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Record Information

Version

2.0

Created at

2022-09-02 16:25:39 UTC

Updated at

2022-09-02 16:25:39 UTC

NP-MRD ID

NP0158778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

correolide

Description

Methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,22R,23R,24S)-3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]Tetracos-17-ene-6-carboxylate belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. correolide is found in Spachea correae. Based on a literature review very few articles have been published on methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,22R,23R,24S)-3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]Tetracos-17-ene-6-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218252D          

 56 61  0  0  1  0            999 V2000
   -0.1828   -3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -4.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -4.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -5.0631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8048   -4.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -5.1393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6263   -4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -4.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -5.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2692   -4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -5.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9850   -4.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -4.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4283   -4.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -4.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -5.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596   -6.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587   -6.1175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2464   -6.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -7.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   -7.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -7.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219   -8.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -6.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8266   -7.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -8.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -8.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -7.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -6.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1837   -7.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -8.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -8.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -8.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -5.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4943   -5.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8390   -6.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -6.5621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3622   -7.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -8.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -8.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -7.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -6.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7193   -7.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -7.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -8.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -7.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -5.7364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3746   -6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -5.6601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0464   -6.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -7.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -6.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -5.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -4.9106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 30  1  6  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 55  1  0  0  0  0
 56 55  1  6  0  0  0
  2 56  1  0  0  0  0
 50 56  1  0  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
    3.3435    1.1067   -3.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    1.5460   -1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193    2.2859   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    1.7152    0.3918 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8852    2.7524    1.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    1.4501    0.7225 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4702    2.3131    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    2.4257    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    1.0749    1.3126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1499    0.7457    2.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    0.0584    0.5836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6839   -1.1525    0.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1617   -2.4083    0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -3.4998    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -4.7741    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -3.4065    2.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -0.9764   -0.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3859   -1.0063   -1.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -1.9543   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -1.8567   -4.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -2.9637   -2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    0.2531   -0.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1631    0.7794   -1.5021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9841   -0.1563   -2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    1.9933   -1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    3.1808   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072    4.4023   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    3.2227   -2.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969   -0.2759    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    0.5845    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6909    2.4556    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    1.3638    0.4711 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5954   -0.0141    0.8504 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7639   -0.6280    2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.6249   -0.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1914   -1.9234   -0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -2.2947   -1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -3.7345   -2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -1.3965   -2.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -0.6133    0.0678 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2370   -1.7771    0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -2.9280    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -4.0672    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -2.8710   -0.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    0.5996    0.6622 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6674    0.5861    2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.9271    0.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9482    0.2167    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609   -0.9571    1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677    0.8991    1.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    0.2578    1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    2.2574   -0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    1.3249   -1.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3600    1.2777   -3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    0.5843   -3.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    3.3389   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    2.3077   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    3.6327    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    1.7785   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    2.0489    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    3.3412    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    3.0748    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    2.9708    2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -0.0012    2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    1.6946    3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    0.6993    3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    0.4471   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -1.2516    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -5.5692    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149   -5.1913   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -4.6744    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -1.8995   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -0.9593   -4.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -1.8371   -4.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -2.7632   -4.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    1.0422   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655   -0.2184   -3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373   -1.1630   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493    0.2607   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    5.2022   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988    4.7442   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    4.2602   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530   -0.5465    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647   -1.2894    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858    3.6605    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    3.3050    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    1.9350   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.0437    3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -1.1672    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -1.4618    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    0.0108   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -3.9925   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -4.3839   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -3.9866   -3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -0.8354   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -4.1912    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547   -5.0221    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2228    0.4004    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039    0.6633    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    1.1286   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49102  1  0
 49103  1  0
 49104  1  0
M  END


  Mrv1652309022218252D          

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  1  2  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
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 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 30  1  6  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 55  1  0  0  0  0
 56 55  1  6  0  0  0
  2 56  1  0  0  0  0
 50 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]12O[C@@H]1C(=C)C[C@@]1(O)[C@@H]3CC[C@@]4(C)[C@@H]5C=CC(=O)OC[C@]5(C(C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3/t19?,25-,26+,28-,29-,30+,31-,32+,33-,35-,36-,37+,38+,39+,40-/m0/s1

> <INCHI_KEY>
VKDXHXWBOARFPD-IHWRNOMOSA-N

> <FORMULA>
C40H52O16

> <MOLECULAR_WEIGHT>
788.84

> <EXACT_MASS>
788.325535594

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.62195323117018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,22R,23R,24S)-3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0^{2,12}.0^{5,11}.0^{6,8}.0^{16,22}]tetracos-17-ene-6-carboxylate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
1.309550762333333

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.528228623034725

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.874989422657382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2864760609343833

> <JCHEM_POLAR_SURFACE_AREA>
216.85999999999999

> <JCHEM_REFRACTIVITY>
187.69540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,22R,23R,24S)-3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0^{2,12}.0^{5,11}.0^{6,8}.0^{16,22}]tetracos-17-ene-6-carboxylate

> <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      -0.341  -6.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.302  -7.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.836  -8.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.479  -9.451   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.369  -8.194   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.012  -9.593   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.902  -8.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.436  -8.479   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.079  -9.878   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.969  -8.621   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.613 -10.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.305  -8.645   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.813  -8.329   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.999  -9.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.399  -8.667   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.972 -10.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.751 -11.789   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.256 -11.419   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.793 -12.863   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.697 -14.400   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.312 -13.119   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.849 -14.562   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.367 -14.819   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.868 -15.749   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.366 -12.676   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.010 -14.075   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.762 -15.879   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.763 -16.731   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.039 -14.832   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.833 -12.534   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.943 -13.791   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.586 -15.190   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.120 -15.332   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.696 -16.447   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.189 -11.135   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.656 -10.992   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.299 -12.392   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.766 -12.249   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.409 -13.648   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.162 -15.452   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.163 -16.304   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.439 -14.406   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.233 -12.107   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.343 -13.364   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.986 -14.763   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.096 -16.020   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.520 -14.905   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.589 -10.708   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.699 -11.965   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.056 -10.566   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.087 -12.099   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.407 -13.558   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.486 -12.742   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.743 -11.852   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.478 -10.423   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.588  -9.166   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   48                                             
CONECT    5    4                                                            
CONECT    6    4    7   36                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   35                                             
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   11   19   25                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30    9   36                                                  
CONECT   36   35    6   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43    4   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   51   55   56                                             
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   50   56                                                       
CONECT   56   55    2   50                                                  
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,22R,23R,24S)-3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0,.0,.0,.0,]tetracos-17-ene-6-carboxylic acid	Generator

Chemical Formula

C₄₀H₅₂O₁₆

Average Mass

788.8400 Da

Monoisotopic Mass

788.32554 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12O[C@@H]1C(=C)C[C@@]1(O)[C@@H]3CC[C@@]4(C)[C@@H]5C=CC(=O)OC[C@]5(C(C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C

InChI Identifier

InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3/t19?,25-,26+,28-,29-,30+,31-,32+,33-,35-,36-,37+,38+,39+,40-/m0/s1

InChI Key

VKDXHXWBOARFPD-IHWRNOMOSA-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
Spachea correae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

Hydroxysteroids

Alternative Parents

Substituents

10-hydroxysteroid
Hydroxysteroid
Oxepane
Oxirane carboxylic acid or derivatives
Oxirane carboxylic acid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

hydroxy steroid (CHEBI:34654 )

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	2.84	ALOGPS
logS	-4.3	ALOGPS

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

30791068

KEGG Compound ID

C13849

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11643509

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for correolide (NP0158778)

MOL for NP0158778 (correolide)

3D MOL for NP0158778 (correolide)

3D SDF for NP0158778 (correolide)

3D-SDF for NP0158778 (correolide)

PDB for NP0158778 (correolide)

3D PDB for NP0158778 (correolide)

SMILES for NP0158778 (correolide)

INCHI for NP0158778 (correolide)

Structure for NP0158778 (correolide)

3D Structure for NP0158778 (correolide)