NP-MRD: Showing NP-Card for (3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate (NP0170908)

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Record Information

Version

2.0

Created at

2022-09-03 07:12:19 UTC

Updated at

2022-09-03 07:12:19 UTC

NP-MRD ID

NP0170908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate

Description

(3S,4aR,6aR,6bR,8S,8aS,12S,12aR,12bR,14aR,14bR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl octadecanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate is found in Arnica lonchophylla. Based on a literature review very few articles have been published on (3S,4aR,6aR,6bR,8S,8aS,12S,12aR,12bR,14aR,14bR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl octadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032209122D          

 52 56  0  0  1  0            999 V2000
    5.0013  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -16.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -17.3250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7197  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -17.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -18.5625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -17.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4341  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -18.5625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8631  -18.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5775  -18.5625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5775  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -19.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8631  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -20.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1486  -21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -18.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0986  -19.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1391  -18.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7517  -17.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  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  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 34 48  1  0  0  0  0
 29 48  1  0  0  0  0
 48 49  1  6  0  0  0
 26 50  1  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

136140  0  0  0  0  0  0  0  0999 V2000
   15.1969    0.1501   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9450   -1.2408   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4388   -1.2989    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1436   -2.6597    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8403   -2.9710    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5675   -2.8608    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1715   -1.4803    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8091   -1.4840   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734   -0.0757   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3664    0.8885    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3951    0.6109    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    0.5200    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    1.6780    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1992   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    1.2340   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.8999   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -0.0700   -2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -0.4431   -2.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -1.2554   -3.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    0.0986   -1.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -0.2348   -1.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7115   -0.9346   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.0342   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.3415   -0.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3305    1.0715    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    1.0163   -1.3544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2563    2.3725   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    2.2611   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    1.3038   -0.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2612    2.0606    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    0.0663    0.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7578   -0.8003    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1970   -1.1567    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1267   -0.0738    0.7321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4936   -0.5496    0.3025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0108   -1.7307    1.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0257   -2.9736    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4044   -1.6105    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8976   -2.5306    2.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8301   -3.8484    2.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2366   -0.7052    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8013    0.2184   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3953    0.6676    0.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4443    1.3103    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9418    1.6260   -0.7038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6522    2.8365   -0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4926    1.9628   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5991    0.7955   -0.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5984   -0.0564   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    1.0328   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    1.1702   -3.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    2.1912   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5622    0.8073    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2675    0.6254   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9427    0.0758   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0886   -1.9489   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5169   -1.5393    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9397   -1.0282   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201   -0.4936    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   -3.4371    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9277   -2.8902    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7139   -2.3384    2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8725   -4.0217    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7695   -3.3421    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5524   -3.5390   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080   -0.9083    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941   -1.0078   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9332   -2.0630   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478   -1.9535    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6899   -0.0097   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4085    0.2731   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2922    1.9156   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3901    0.9158    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    1.4233    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -0.3703    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028    0.2395    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.4219    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    2.5448    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    1.4739    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119    2.6402   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060    3.0531   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    0.2840   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    1.7427   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.8308   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    0.4696   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517   -0.9279   -2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6696   -0.9639   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -2.0053   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801   -0.5629    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -1.7465   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -1.3522    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    0.4689    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    2.1213    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    1.0073    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    0.4302   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    2.9009   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    3.0530   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997    2.1050   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52134  1  0
 52135  1  0
 52136  1  0
M  END


  Mrv1652309032209122D          

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  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
  6  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
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 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
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 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
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 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
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 35 43  1  0  0  0  0
 43 44  1  1  0  0  0
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 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 34 48  1  0  0  0  0
 29 48  1  0  0  0  0
 48 49  1  6  0  0  0
 26 50  1  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0170908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C)C(CO)=CC[C@]4(C)[C@@H](O)C[C@@]32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H84O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(51)52-41-29-31-45(5)38(44(41,3)4)28-32-47(7)39(45)26-25-37-43-35(2)36(34-49)27-30-46(43,6)40(50)33-48(37,47)8/h27,35,37-41,43,49-50H,9-26,28-34H2,1-8H3/t35-,37-,38+,39-,40+,41+,43-,45+,46-,47-,48-/m1/s1

> <INCHI_KEY>
RDHNHVQZBYOYBQ-MVPHPWFESA-N

> <FORMULA>
C48H84O4

> <MOLECULAR_WEIGHT>
725.196

> <EXACT_MASS>
724.636961185

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.07342461295048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bR,8S,8aS,12S,12aR,12bR,14aR,14bR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl octadecanoate

> <ALOGPS_LOGP>
9.77

> <JCHEM_LOGP>
12.688721819333331

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.14513395279231

> <JCHEM_PKA_STRONGEST_BASIC>
-0.32891300455214767

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
218.06440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bR,8S,8aS,12S,12aR,12bR,14aR,14bR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picen-3-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       9.336 -30.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -30.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -30.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -30.800   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670 -30.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -30.800   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -30.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672 -30.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -30.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339 -30.800   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673 -30.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006 -30.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340 -30.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.341 -30.800   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675 -30.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.008 -30.800   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      32.008 -32.340   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      33.342 -30.030   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      34.676 -30.800   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.343 -30.800   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.343 -32.340   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.677 -31.570   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.009 -33.110   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.009 -34.650   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.343 -35.420   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.677 -34.650   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.677 -36.190   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.677 -33.110   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.010 -32.340   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.344 -33.110   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.344 -34.650   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      42.678 -35.420   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      44.011 -34.650   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.011 -33.110   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      45.345 -35.420   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      46.679 -34.650   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      48.012 -35.420   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      45.345 -36.960   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      44.011 -37.730   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.678 -36.960   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      42.678 -38.500   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      41.344 -37.730   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      41.344 -39.270   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      40.010 -36.960   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      40.010 -35.420   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      39.384 -36.827   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.676 -32.340   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.860 -33.646   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.137 -32.394   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   50                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   31                                             
CONECT   25   24                                                            
CONECT   26   24   27   50                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   48                                             
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   48                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   35   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   34   29   49                                             
CONECT   49   48                                                            
CONECT   50   26   21   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
(3S,4AR,6ar,6BR,8S,8as,12S,12ar,12BR,14ar,14BR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl octadecanoic acid	Generator

Chemical Formula

C₄₈H₈₄O₄

Average Mass

725.1960 Da

Monoisotopic Mass

724.63696 Da

IUPAC Name

(3S,4aR,6aR,6bR,8S,8aS,12S,12aR,12bR,14aR,14bR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl octadecanoate

Traditional Name

(3S,4aR,6aR,6bR,8S,8aS,12S,12aR,12bR,14aR,14bR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picen-3-yl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C)C(CO)=CC[C@]4(C)[C@@H](O)C[C@@]32C)C1(C)C

InChI Identifier

InChI=1S/C48H84O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(51)52-41-29-31-45(5)38(44(41,3)4)28-32-47(7)39(45)26-25-37-43-35(2)36(34-49)27-30-46(43,6)40(50)33-48(37,47)8/h27,35,37-41,43,49-50H,9-26,28-34H2,1-8H3/t35-,37-,38+,39-,40+,41+,43-,45+,46-,47-,48-/m1/s1

InChI Key

RDHNHVQZBYOYBQ-MVPHPWFESA-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
Arnica lonchophylla	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
12-hydroxysteroid
Hydroxysteroid
12-alpha-hydroxysteroid
Steroid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	9.77	ALOGPS
logP	12.69	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	17.15	ChemAxon
pKa (Strongest Basic)	-0.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	218.06 m³·mol⁻¹	ChemAxon
Polarizability	95.07 Å³	ChemAxon
Number of Rings	5	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

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

163021536

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate (NP0170908)

MOL for NP0170908 ((3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate)

3D MOL for NP0170908 ((3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate)

3D SDF for NP0170908 ((3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate)

3D-SDF for NP0170908 ((3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate)

PDB for NP0170908 ((3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate)

3D PDB for NP0170908 ((3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate)

SMILES for NP0170908 ((3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate)

INCHI for NP0170908 ((3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate)

Structure for NP0170908 ((3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate)

3D Structure for NP0170908 ((3s,4ar,6ar,6br,8s,8as,12s,12ar,12br,14ar,14br)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1h-picen-3-yl octadecanoate)