NP-MRD: Showing NP-Card for fasciculol L (NP0043365)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:47:35 UTC

Updated at

2021-06-30 00:19:00 UTC

NP-MRD ID

NP0043365

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fasciculol L

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2375632 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. fasciculol L is found in Naematoloma fasciculare. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on CHEMBL2375632 (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 26389426).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102473D          

 87 91  0  0  0  0            999 V2000
    0.2450    3.9079    6.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.4383    6.9628 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8139    1.9550    6.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    2.3395    8.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    1.5413    6.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5124    0.2292    7.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.4196    5.0496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2171    0.5836    4.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5852    0.4396    3.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0760    1.7867    2.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9938    2.6269    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.2269    2.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0368   -1.6134    2.9805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6061   -2.4986    1.7970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4962   -1.5370    0.6033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9369   -0.9193    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -2.1151   -0.8036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3508   -3.3903   -0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -3.3936   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3562   -3.7370   -2.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5920   -2.4636   -3.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2063   -2.7717   -4.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3994   -3.8022   -5.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -3.3817   -4.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.4456   -5.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8051   -1.6908   -6.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -0.6068   -5.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3764    0.6040   -6.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.2675   -4.2577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6675   -1.5062   -3.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9850   -2.1593   -3.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -1.0823   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447    0.1640   -1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    0.6300   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6312    1.5935    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.5390    0.8936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0852   -1.2204    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    4.0735    5.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    4.5415    7.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    4.2641    7.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    2.0359    5.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    0.9147    6.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    2.5436    6.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    2.8915    8.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.9264    7.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    0.3924    8.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    0.9398    4.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    2.4176    4.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -0.4176    5.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    1.0242    5.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -0.2297    3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    2.3174    3.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    1.6314    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    3.5119    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    0.4262    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -2.1003    3.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -1.4962    3.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -3.0216    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -3.2789    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -0.1900   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -1.7039    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -0.4352    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -3.8503   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -4.3604   -2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -4.3602   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -1.9034   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -4.0757   -6.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -4.7339   -5.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -3.4296   -5.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -2.7514   -4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -4.3829   -4.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -3.4814   -5.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -0.8441   -5.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -0.8771   -7.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -1.1151   -6.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.1634   -5.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    0.3754   -3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    0.3581   -4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -2.3942   -4.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -3.0803   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -1.4785   -3.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.9317   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    1.1608   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    2.0185    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -2.0642    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.5086    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -1.5903   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 19 17  1  0  0  0  0
 12  9  1  0  0  0  0
 32 17  1  0  0  0  0
  9  8  1  0  0  0  0
 22 21  1  0  0  0  0
  9 10  1  0  0  0  0
 30 29  1  0  0  0  0
  8  7  1  0  0  0  0
 30 21  1  0  0  0  0
  7  5  1  0  0  0  0
 32 33  2  0  0  0  0
  5  2  1  0  0  0  0
 17 15  1  0  0  0  0
  2  1  1  0  0  0  0
 34 33  1  0  0  0  0
 22 23  1  6  0  0  0
 34 36  1  0  0  0  0
 30 31  1  6  0  0  0
 36 37  1  1  0  0  0
 36 15  1  0  0  0  0
  5  6  1  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 21 66  1  1  0  0  0
 25 22  1  0  0  0  0
 15 16  1  6  0  0  0
 30 32  1  0  0  0  0
 12 55  1  6  0  0  0
 21 20  1  0  0  0  0
  2  3  1  0  0  0  0
 15 14  1  0  0  0  0
  2  4  1  1  0  0  0
 14 13  1  0  0  0  0
 34 35  1  0  0  0  0
 13 12  1  0  0  0  0
 22 24  1  0  0  0  0
 12 36  1  0  0  0  0
 10 11  1  0  0  0  0
 20 19  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 27 75  1  6  0  0  0
 25 73  1  1  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 19 63  1  1  0  0  0
 33 82  1  0  0  0  0
 34 83  1  6  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 26 74  1  0  0  0  0
  9 51  1  1  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  5 45  1  1  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
  6 46  1  0  0  0  0
 28 76  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
 35 84  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 11 54  1  0  0  0  0
M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
    0.2450    3.9079    6.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.4383    6.9628 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8139    1.9550    6.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    2.3395    8.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    1.5413    6.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5124    0.2292    7.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.4196    5.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    0.5836    4.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    0.4396    3.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0760    1.7867    2.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    2.6269    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.2269    2.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0368   -1.6134    2.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -2.4986    1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -1.5370    0.6033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9369   -0.9193    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -2.1151   -0.8036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3508   -3.3903   -0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -3.3936   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3562   -3.7370   -2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -2.4636   -3.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2063   -2.7717   -4.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3994   -3.8022   -5.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -3.3817   -4.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.4456   -5.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8051   -1.6908   -6.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -0.6068   -5.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3764    0.6040   -6.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.2675   -4.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.5062   -3.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9850   -2.1593   -3.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -1.0823   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447    0.1640   -1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    0.6300   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6312    1.5935    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.5390    0.8936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0852   -1.2204    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    4.0735    5.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    4.5415    7.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    4.2641    7.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    2.0359    5.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    0.9147    6.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    2.5436    6.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    2.8915    8.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.9264    7.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    0.3924    8.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    0.9398    4.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    2.4176    4.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -0.4176    5.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    1.0242    5.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -0.2297    3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    2.3174    3.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    1.6314    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    3.5119    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    0.4262    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -2.1003    3.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -1.4962    3.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -3.0216    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -3.2789    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -0.1900   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -1.7039    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -0.4352    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -3.8503   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -4.3604   -2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -4.3602   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -1.9034   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -4.0757   -6.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -4.7339   -5.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -3.4296   -5.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -2.7514   -4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -4.3829   -4.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -3.4814   -5.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -0.8441   -5.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -0.8771   -7.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -1.1151   -6.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.1634   -5.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    0.3754   -3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    0.3581   -4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -2.3942   -4.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -3.0803   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -1.4785   -3.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.9317   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    1.1608   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    2.0185    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -2.0642    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.5086    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -1.5903   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 19 17  1  0
 12  9  1  0
 32 17  1  0
  9  8  1  0
 22 21  1  0
  9 10  1  0
 30 29  1  0
  8  7  1  0
 30 21  1  0
  7  5  1  0
 32 33  2  0
  5  2  1  0
 17 15  1  0
  2  1  1  0
 34 33  1  0
 22 23  1  6
 34 36  1  0
 30 31  1  6
 36 37  1  1
 36 15  1  0
  5  6  1  0
 27 25  1  0
 27 28  1  0
 27 29  1  0
 21 66  1  1
 25 22  1  0
 15 16  1  6
 30 32  1  0
 12 55  1  6
 21 20  1  0
  2  3  1  0
 15 14  1  0
  2  4  1  1
 14 13  1  0
 34 35  1  0
 13 12  1  0
 22 24  1  0
 12 36  1  0
 10 11  1  0
 20 19  1  0
 17 18  1  1
 19 18  1  0
 27 75  1  6
 25 73  1  1
 29 77  1  0
 29 78  1  0
 20 64  1  0
 20 65  1  0
 19 63  1  1
 33 82  1  0
 34 83  1  6
 14 58  1  0
 14 59  1  0
 13 56  1  0
 13 57  1  0
 26 74  1  0
  9 51  1  1
  8 49  1  0
  8 50  1  0
 10 52  1  0
 10 53  1  0
  7 47  1  0
  7 48  1  0
  5 45  1  1
  1 38  1  0
  1 39  1  0
  1 40  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
  6 46  1  0
 28 76  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
 35 84  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 11 54  1  0
M  END


  Mrv1652306212102473D          

 87 91  0  0  0  0            999 V2000
    0.2450    3.9079    6.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.4383    6.9628 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8139    1.9550    6.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    2.3395    8.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    1.5413    6.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5124    0.2292    7.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.4196    5.0496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2171    0.5836    4.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5852    0.4396    3.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0760    1.7867    2.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9938    2.6269    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.2269    2.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0368   -1.6134    2.9805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6061   -2.4986    1.7970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4962   -1.5370    0.6033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9369   -0.9193    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -2.1151   -0.8036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3508   -3.3903   -0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -3.3936   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3562   -3.7370   -2.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5920   -2.4636   -3.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2063   -2.7717   -4.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3994   -3.8022   -5.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -3.3817   -4.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.4456   -5.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8051   -1.6908   -6.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -0.6068   -5.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3764    0.6040   -6.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.2675   -4.2577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6675   -1.5062   -3.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9850   -2.1593   -3.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -1.0823   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447    0.1640   -1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    0.6300   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6312    1.5935    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.5390    0.8936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0852   -1.2204    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    4.0735    5.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    4.5415    7.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    4.2641    7.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    2.0359    5.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    0.9147    6.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    2.5436    6.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    2.8915    8.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.9264    7.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    0.3924    8.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    0.9398    4.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    2.4176    4.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -0.4176    5.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    1.0242    5.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -0.2297    3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    2.3174    3.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    1.6314    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    3.5119    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    0.4262    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -2.1003    3.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -1.4962    3.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -3.0216    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -3.2789    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -0.1900   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -1.7039    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -0.4352    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -3.8503   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -4.3604   -2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -4.3602   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -1.9034   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -4.0757   -6.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -4.7339   -5.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -3.4296   -5.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -2.7514   -4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -4.3829   -4.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -3.4814   -5.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -0.8441   -5.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -0.8771   -7.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -1.1151   -6.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.1634   -5.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    0.3754   -3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    0.3581   -4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -2.3942   -4.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -3.0803   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -1.4785   -3.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.9317   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    1.1608   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    2.0185    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -2.0642    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.5086    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -1.5903   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 19 17  1  0  0  0  0
 12  9  1  0  0  0  0
 32 17  1  0  0  0  0
  9  8  1  0  0  0  0
 22 21  1  0  0  0  0
  9 10  1  0  0  0  0
 30 29  1  0  0  0  0
  8  7  1  0  0  0  0
 30 21  1  0  0  0  0
  7  5  1  0  0  0  0
 32 33  2  0  0  0  0
  5  2  1  0  0  0  0
 17 15  1  0  0  0  0
  2  1  1  0  0  0  0
 34 33  1  0  0  0  0
 22 23  1  6  0  0  0
 34 36  1  0  0  0  0
 30 31  1  6  0  0  0
 36 37  1  1  0  0  0
 36 15  1  0  0  0  0
  5  6  1  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 21 66  1  1  0  0  0
 25 22  1  0  0  0  0
 15 16  1  6  0  0  0
 30 32  1  0  0  0  0
 12 55  1  6  0  0  0
 21 20  1  0  0  0  0
  2  3  1  0  0  0  0
 15 14  1  0  0  0  0
  2  4  1  1  0  0  0
 14 13  1  0  0  0  0
 34 35  1  0  0  0  0
 13 12  1  0  0  0  0
 22 24  1  0  0  0  0
 12 36  1  0  0  0  0
 10 11  1  0  0  0  0
 20 19  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 27 75  1  6  0  0  0
 25 73  1  1  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 19 63  1  1  0  0  0
 33 82  1  0  0  0  0
 34 83  1  6  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 26 74  1  0  0  0  0
  9 51  1  1  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  5 45  1  1  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
  6 46  1  0  0  0  0
 28 76  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
 35 84  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 11 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043365

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]34O[C@@]3([H])C([H])([H])[C@]3([H])[C@](C4=C([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O7/c1-25(2)19-13-23-30(37-23)20(27(19,5)14-18(32)24(25)35)12-22(34)29(7)17(10-11-28(29,30)6)16(15-31)8-9-21(33)26(3,4)36/h12,16-19,21-24,31-36H,8-11,13-15H2,1-7H3/t16-,17+,18+,19-,21+,22-,23-,24-,27-,28+,29-,30+/m0/s1

> <INCHI_KEY>
ZYYDWVOQLORFKO-XJZLRMNFSA-N

> <FORMULA>
C30H50O7

> <MOLECULAR_WEIGHT>
522.723

> <EXACT_MASS>
522.35565395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.87964537101254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadec-11-ene-7,8,13-triol

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.1847670946666664

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.88747733547186

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.364491129504533

> <JCHEM_PKA_STRONGEST_BASIC>
-1.443277553919133

> <JCHEM_POLAR_SURFACE_AREA>
133.91

> <JCHEM_REFRACTIVITY>
140.95909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadec-11-ene-7,8,13-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
    0.2450    3.9079    6.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.4383    6.9628 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8139    1.9550    6.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    2.3395    8.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    1.5413    6.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5124    0.2292    7.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.4196    5.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    0.5836    4.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    0.4396    3.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0760    1.7867    2.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    2.6269    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.2269    2.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0368   -1.6134    2.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -2.4986    1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -1.5370    0.6033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9369   -0.9193    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -2.1151   -0.8036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3508   -3.3903   -0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -3.3936   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3562   -3.7370   -2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -2.4636   -3.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2063   -2.7717   -4.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3994   -3.8022   -5.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -3.3817   -4.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.4456   -5.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8051   -1.6908   -6.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -0.6068   -5.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3764    0.6040   -6.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.2675   -4.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.5062   -3.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9850   -2.1593   -3.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -1.0823   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447    0.1640   -1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    0.6300   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6312    1.5935    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.5390    0.8936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0852   -1.2204    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    4.0735    5.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    4.5415    7.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    4.2641    7.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    2.0359    5.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    0.9147    6.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    2.5436    6.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    2.8915    8.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.9264    7.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    0.3924    8.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    0.9398    4.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    2.4176    4.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -0.4176    5.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    1.0242    5.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -0.2297    3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    2.3174    3.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    1.6314    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    3.5119    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    0.4262    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -2.1003    3.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -1.4962    3.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -3.0216    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -3.2789    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -0.1900   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -1.7039    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -0.4352    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -3.8503   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -4.3604   -2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -4.3602   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -1.9034   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -4.0757   -6.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -4.7339   -5.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -3.4296   -5.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -2.7514   -4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -4.3829   -4.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -3.4814   -5.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -0.8441   -5.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -0.8771   -7.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -1.1151   -6.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.1634   -5.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    0.3754   -3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    0.3581   -4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -2.3942   -4.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -3.0803   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -1.4785   -3.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.9317   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    1.1608   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    2.0185    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -2.0642    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.5086    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -1.5903   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 19 17  1  0
 12  9  1  0
 32 17  1  0
  9  8  1  0
 22 21  1  0
  9 10  1  0
 30 29  1  0
  8  7  1  0
 30 21  1  0
  7  5  1  0
 32 33  2  0
  5  2  1  0
 17 15  1  0
  2  1  1  0
 34 33  1  0
 22 23  1  6
 34 36  1  0
 30 31  1  6
 36 37  1  1
 36 15  1  0
  5  6  1  0
 27 25  1  0
 27 28  1  0
 27 29  1  0
 21 66  1  1
 25 22  1  0
 15 16  1  6
 30 32  1  0
 12 55  1  6
 21 20  1  0
  2  3  1  0
 15 14  1  0
  2  4  1  1
 14 13  1  0
 34 35  1  0
 13 12  1  0
 22 24  1  0
 12 36  1  0
 10 11  1  0
 20 19  1  0
 17 18  1  1
 19 18  1  0
 27 75  1  6
 25 73  1  1
 29 77  1  0
 29 78  1  0
 20 64  1  0
 20 65  1  0
 19 63  1  1
 33 82  1  0
 34 83  1  6
 14 58  1  0
 14 59  1  0
 13 56  1  0
 13 57  1  0
 26 74  1  0
  9 51  1  1
  8 49  1  0
  8 50  1  0
 10 52  1  0
 10 53  1  0
  7 47  1  0
  7 48  1  0
  5 45  1  1
  1 38  1  0
  1 39  1  0
  1 40  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
  6 46  1  0
 28 76  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
 35 84  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 11 54  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.245   3.908   6.611  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.483   2.438   6.963  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.814   1.955   6.377  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.588   2.340   8.399  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.721   1.541   6.560  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.512   0.229   7.104  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.966   1.420   5.050  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.217   0.584   4.739  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.585   0.440   3.233  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.076   1.787   2.673  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.994   2.627   2.290  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.450  -0.227   2.404  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.037  -1.613   2.981  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.606  -2.499   1.797  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.496  -1.537   0.603  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.937  -0.919   0.657  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.685  -2.115  -0.804  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.351  -3.390  -0.841  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.044  -3.394  -1.157  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.356  -3.737  -2.572  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.592  -2.464  -3.411  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.206  -2.772  -4.834  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.399  -3.802  -5.654  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.627  -3.382  -4.666  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.375  -1.446  -5.618  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.805  -1.691  -6.962  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.097  -0.607  -5.661  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.376   0.604  -6.383  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.386  -0.268  -4.258  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.668  -1.506  -3.359  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.985  -2.159  -3.840  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.927  -1.082  -1.876  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.345   0.164  -1.533  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.626   0.630  -0.121  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.631   1.593   0.194  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.686  -0.539   0.894  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.085  -1.220   0.718  0.00  0.00           C+0
HETATM   38  H   UNK     0       0.213   4.074   5.530  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.037   4.542   7.027  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.695   4.264   7.047  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.835   2.036   5.286  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.015   0.915   6.655  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.649   2.544   6.774  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.340   2.892   8.679  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.626   1.926   7.046  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.200   0.392   8.017  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.099   0.940   4.584  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.074   2.418   4.619  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.097  -0.418   5.169  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.075   1.024   5.265  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.456  -0.230   3.226  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.685   2.317   3.413  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.705   1.631   1.793  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.373   3.512   2.132  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.574   0.426   2.483  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.862  -2.100   3.512  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.213  -1.496   3.693  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.332  -3.022   2.015  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.358  -3.279   1.636  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.117  -0.190  -0.138  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.692  -1.704   0.520  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.162  -0.435   1.611  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.718  -3.850  -0.445  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.439  -4.360  -2.993  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.255  -4.360  -2.561  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.385  -1.903  -2.886  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.930  -4.076  -6.574  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.246  -4.734  -5.100  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.576  -3.430  -5.963  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.256  -2.751  -4.027  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.596  -4.383  -4.225  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.137  -3.481  -5.631  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.171  -0.844  -5.159  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.594  -0.877  -7.462  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.681  -1.115  -6.239  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.945   1.163  -5.824  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.366   0.375  -3.778  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.283   0.358  -4.359  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.980  -2.394  -4.904  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.226  -3.080  -3.303  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.833  -1.478  -3.688  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.515   0.932  -2.279  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.584   1.161  -0.143  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.921   2.018   1.030  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.236  -2.064   1.397  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.894  -0.509   0.914  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.251  -1.590  -0.298  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    5    1    3    4                                             
CONECT    3    2   41   42   43                                             
CONECT    4    2   44                                                       
CONECT    5    7    2    6   45                                             
CONECT    6    5   46                                                       
CONECT    7    8    5   47   48                                             
CONECT    8    9    7   49   50                                             
CONECT    9   12    8   10   51                                             
CONECT   10    9   11   52   53                                             
CONECT   11   10   54                                                       
CONECT   12    9   55   13   36                                             
CONECT   13   14   12   56   57                                             
CONECT   14   15   13   58   59                                             
CONECT   15   17   36   16   14                                             
CONECT   16   15   60   61   62                                             
CONECT   17   19   32   15   18                                             
CONECT   18   17   19                                                       
CONECT   19   17   20   18   63                                             
CONECT   20   21   19   64   65                                             
CONECT   21   22   30   66   20                                             
CONECT   22   21   23   25   24                                             
CONECT   23   22   67   68   69                                             
CONECT   24   22   70   71   72                                             
CONECT   25   26   27   22   73                                             
CONECT   26   25   74                                                       
CONECT   27   25   28   29   75                                             
CONECT   28   27   76                                                       
CONECT   29   30   27   77   78                                             
CONECT   30   29   21   31   32                                             
CONECT   31   30   79   80   81                                             
CONECT   32   17   33   30                                                  
CONECT   33   32   34   82                                                  
CONECT   34   33   36   35   83                                             
CONECT   35   34   84                                                       
CONECT   36   34   37   15   12                                             
CONECT   37   36   85   86   87                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  182    0
END

RDKit          3D

87 91  0  0  0  0  0  0  0  0999 V2000
    0.2450    3.9079    6.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.4383    6.9628 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8139    1.9550    6.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    2.3395    8.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    1.5413    6.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5124    0.2292    7.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.4196    5.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    0.5836    4.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    0.4396    3.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0760    1.7867    2.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    2.6269    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.2269    2.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0368   -1.6134    2.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -2.4986    1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -1.5370    0.6033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9369   -0.9193    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -2.1151   -0.8036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3508   -3.3903   -0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -3.3936   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3562   -3.7370   -2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -2.4636   -3.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2063   -2.7717   -4.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3994   -3.8022   -5.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -3.3817   -4.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.4456   -5.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8051   -1.6908   -6.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -0.6068   -5.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3764    0.6040   -6.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.2675   -4.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.5062   -3.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9850   -2.1593   -3.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -1.0823   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447    0.1640   -1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    0.6300   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6312    1.5935    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.5390    0.8936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0852   -1.2204    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    4.0735    5.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    4.5415    7.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    4.2641    7.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    2.0359    5.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    0.9147    6.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    2.5436    6.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    2.8915    8.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.9264    7.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    0.3924    8.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    0.9398    4.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    2.4176    4.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -0.4176    5.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    1.0242    5.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -0.2297    3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    2.3174    3.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    1.6314    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    3.5119    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    0.4262    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -2.1003    3.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -1.4962    3.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -3.0216    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -3.2789    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -0.1900   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -1.7039    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -0.4352    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -3.8503   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -4.3604   -2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -4.3602   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -1.9034   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -4.0757   -6.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -4.7339   -5.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -3.4296   -5.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -2.7514   -4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -4.3829   -4.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -3.4814   -5.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -0.8441   -5.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -0.8771   -7.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -1.1151   -6.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.1634   -5.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    0.3754   -3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    0.3581   -4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -2.3942   -4.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -3.0803   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -1.4785   -3.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.9317   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    1.1608   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    2.0185    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -2.0642    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.5086    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -1.5903   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 19 17  1  0
 12  9  1  0
 32 17  1  0
  9  8  1  0
 22 21  1  0
  9 10  1  0
 30 29  1  0
  8  7  1  0
 30 21  1  0
  7  5  1  0
 32 33  2  0
  5  2  1  0
 17 15  1  0
  2  1  1  0
 34 33  1  0
 22 23  1  6
 34 36  1  0
 30 31  1  6
 36 37  1  1
 36 15  1  0
  5  6  1  0
 27 25  1  0
 27 28  1  0
 27 29  1  0
 21 66  1  1
 25 22  1  0
 15 16  1  6
 30 32  1  0
 12 55  1  6
 21 20  1  0
  2  3  1  0
 15 14  1  0
  2  4  1  1
 14 13  1  0
 34 35  1  0
 13 12  1  0
 22 24  1  0
 12 36  1  0
 10 11  1  0
 20 19  1  0
 17 18  1  1
 19 18  1  0
 27 75  1  6
 25 73  1  1
 29 77  1  0
 29 78  1  0
 20 64  1  0
 20 65  1  0
 19 63  1  1
 33 82  1  0
 34 83  1  6
 14 58  1  0
 14 59  1  0
 13 56  1  0
 13 57  1  0
 26 74  1  0
  9 51  1  1
  8 49  1  0
  8 50  1  0
 10 52  1  0
 10 53  1  0
  7 47  1  0
  7 48  1  0
  5 45  1  1
  1 38  1  0
  1 39  1  0
  1 40  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
  6 46  1  0
 28 76  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
 35 84  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 11 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₇

Average Mass

522.7230 Da

Monoisotopic Mass

522.35565 Da

IUPAC Name

(1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadec-11-ene-7,8,13-triol

Traditional Name

(1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadec-11-ene-7,8,13-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]34O[C@@]3([H])C([H])([H])[C@]3([H])[C@](C4=C([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H50O7/c1-25(2)19-13-23-30(37-23)20(27(19,5)14-18(32)24(25)35)12-22(34)29(7)17(10-11-28(29,30)6)16(15-31)8-9-21(33)26(3,4)36/h12,16-19,21-24,31-36H,8-11,13-15H2,1-7H3/t16-,17+,18+,19-,21+,22-,23-,24-,27-,28+,29-,30+/m0/s1

InChI Key

ZYYDWVOQLORFKO-XJZLRMNFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypholoma fasciculare	JEOL database	Kim, K. H., et al, J. Nat. Prod. 76, 845 (2013)

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
Cholane-skeleton
Bile acid, alcohol, or derivatives
Fatty alcohol
Oxepane
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.76	ALOGPS
logP	1.18	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.36	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	133.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.96 m³·mol⁻¹	ChemAxon
Polarizability	59.88 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

30810921

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71712505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]
Authors unspecified: Childhood Central Nervous System Atypical Teratoid/Rhabdoid Tumor Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389426 ]
Kim, K. H., et al. (2013). Kim, K. H., et al, J. Nat. Prod. 76, 845 (2013). J. Nat. Prod..

Showing NP-Card for fasciculol L (NP0043365)

MOL for NP0043365 (fasciculol L)

3D MOL for NP0043365 (fasciculol L)

3D SDF for NP0043365 (fasciculol L)

3D-SDF for NP0043365 (fasciculol L)

PDB for NP0043365 (fasciculol L)

3D PDB for NP0043365 (fasciculol L)

SMILES for NP0043365 (fasciculol L)

INCHI for NP0043365 (fasciculol L)

Structure for NP0043365 (fasciculol L)

3D Structure for NP0043365 (fasciculol L)