NP-MRD: Showing NP-Card for stelliferin K (NP0040615)

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Record Information

Version

2.0

Created at

2021-06-20 22:43:56 UTC

Updated at

2021-06-30 00:14:37 UTC

NP-MRD ID

NP0040615

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stelliferin K

Provided By

JEOL Database JEOL Logo

Description

Stelliferin K belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. stelliferin K is found in Rhabdastrella cf. globostellata. stelliferin K was first documented in 2011 (Tanaka, N., et al.). Based on a literature review very few articles have been published on Stelliferin K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100433D          

 86 88  0  0  0  0            999 V2000
   -3.0776    8.8178   -4.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    7.9672   -3.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    8.1428   -2.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    6.9839   -3.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    6.0760   -2.7678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3397    4.9706   -2.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8400    3.8415   -1.6052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5103    3.2282   -2.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7939    2.4648   -3.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    2.1385   -1.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8597    1.2518   -0.3494 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1245    0.5125    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.5160    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    1.2444    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.7798    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    1.5535    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -0.5797    1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -0.7278    2.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -1.7139    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -2.8973    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -4.0806    0.5203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3896   -5.3005    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -3.8052   -0.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -4.2562    0.7356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6477   -3.1260    0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054   -5.5168    0.0977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5170   -6.7546    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -7.1190    1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -6.3144    2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -8.4083    2.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.5799   -0.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7416    3.5602    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.1600   -0.9895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9521    3.8622   -2.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5170    4.4068   -2.2365 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1089    5.5553   -3.2178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1481    5.1704   -4.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    6.7456   -3.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    9.6077   -4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232    8.2083   -5.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    9.2828   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617    6.6190   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    5.4141   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    4.5735   -3.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    3.0731   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    4.2406   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    2.2106   -3.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    3.0027   -4.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    1.5245   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4781   -1.5203   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4610   -5.0748    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -5.6430    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -6.1274    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2416   -4.2224    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -2.3373    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -5.7207   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -5.3284   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -7.4205    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -6.8794    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -5.3581    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -6.0940    3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -9.0542    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -8.9657    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -8.2066    3.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    4.5346    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    3.1639    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    3.7509    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    3.8847   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839    2.3716   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    3.1549   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    4.6535   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    4.9405   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7476    4.6434   -5.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7442    7.6317   -3.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    7.0315   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    6.5051   -3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0  0  0  0
 36 35  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  6  0  0  0
 17 18  2  0  0  0  0
  8  7  1  0  0  0  0
 19 20  2  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  0  0  0  0
  8 10  1  0  0  0  0
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 35 80  1  1  0  0  0
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 10 31  1  0  0  0  0
 26 27  1  0  0  0  0
  8 35  1  0  0  0  0
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  6  5  1  0  0  0  0
 28 30  1  0  0  0  0
  6  7  1  0  0  0  0
  4  2  1  0  0  0  0
  5 36  1  0  0  0  0
  2  1  1  0  0  0  0
 31 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 12  1  0  0  0  0
 36 37  1  6  0  0  0
 12 11  1  0  0  0  0
 10 50  1  6  0  0  0
 11 10  1  0  0  0  0
 36 38  1  0  0  0  0
 35 34  1  0  0  0  0
 21 23  1  6  0  0  0
 14 15  2  0  0  0  0
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 34 33  1  0  0  0  0
 31 32  1  1  0  0  0
 15 16  1  0  0  0  0
 21 22  1  0  0  0  0
 33 31  1  0  0  0  0
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  6 43  1  0  0  0  0
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  9 47  1  0  0  0  0
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M  END

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
   -3.0776    8.8178   -4.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    7.9672   -3.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    8.1428   -2.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    6.9839   -3.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    6.0760   -2.7678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3397    4.9706   -2.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    3.8415   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7939    2.4648   -3.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6576   -5.3284   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -7.4205    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -6.8794    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -5.3581    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -6.0940    3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -9.0542    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -8.9657    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -8.2066    3.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    4.5346    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    3.1639    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    3.7509    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    3.8847   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839    2.3716   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    3.1549   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    4.6535   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    4.9405   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    4.5528   -4.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    4.6434   -5.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    6.0613   -5.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    7.6317   -3.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    7.0315   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    6.5051   -3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0
 36 35  1  0
 17 19  1  0
  8  9  1  6
 17 18  2  0
  8  7  1  0
 19 20  2  0
  5  4  1  0
 20 21  1  0
  8 10  1  0
 21 24  1  0
 35 80  1  1
 24 26  1  0
 10 31  1  0
 26 27  1  0
  8 35  1  0
 27 28  2  3
 28 29  1  0
  6  5  1  0
 28 30  1  0
  6  7  1  0
  4  2  1  0
  5 36  1  0
  2  1  1  0
 31 14  1  0
  2  3  2  0
 14 12  1  0
 36 37  1  6
 12 11  1  0
 10 50  1  6
 11 10  1  0
 36 38  1  0
 35 34  1  0
 21 23  1  6
 14 15  2  0
 24 25  1  0
 34 33  1  0
 31 32  1  1
 15 16  1  0
 21 22  1  0
 33 31  1  0
 12 13  2  0
  6 43  1  0
  6 44  1  0
  5 42  1  1
  7 45  1  0
  7 46  1  0
 34 78  1  0
 34 79  1  0
 33 76  1  0
 33 77  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 11 51  1  0
 11 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 20 57  1  0
 24 62  1  1
 26 64  1  0
 26 65  1  0
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 23 61  1  0
 25 63  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
M  END


  Mrv1652306212100433D          

 86 88  0  0  0  0            999 V2000
   -3.0776    8.8178   -4.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    7.9672   -3.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    8.1428   -2.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    6.9839   -3.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    6.0760   -2.7678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3397    4.9706   -2.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8400    3.8415   -1.6052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5103    3.2282   -2.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7939    2.4648   -3.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    2.1385   -1.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8597    1.2518   -0.3494 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1245    0.5125    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.5160    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    1.2444    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.7798    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    1.5535    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -0.5797    1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -0.7278    2.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -1.7139    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -2.8973    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -4.0806    0.5203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3896   -5.3005    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -3.8052   -0.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -4.2562    0.7356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6477   -3.1260    0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054   -5.5168    0.0977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5170   -6.7546    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -7.1190    1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -6.3144    2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -8.4083    2.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.5799   -0.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7416    3.5602    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.1600   -0.9895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9521    3.8622   -2.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5170    4.4068   -2.2365 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1089    5.5553   -3.2178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1481    5.1704   -4.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    6.7456   -3.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    9.6077   -4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232    8.2083   -5.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    9.2828   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617    6.6190   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    5.4141   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    4.5735   -3.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    3.0731   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    4.2406   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    2.2106   -3.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    3.0027   -4.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    1.5245   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    1.4369   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    1.8086    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    0.5525   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    1.3281    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    2.6332    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    1.3008    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.5203   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467   -3.0132    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -5.0748    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -5.6430    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -6.1274    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -3.3725   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416   -4.2224    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -2.3373    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -5.7207   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -5.3284   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -7.4205    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -6.8794    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -5.3581    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -6.0940    3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -9.0542    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -8.9657    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -8.2066    3.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    4.5346    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    3.1639    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    3.7509    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    3.8847   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839    2.3716   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    3.1549   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    4.6535   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    4.9405   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    4.5528   -4.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    4.6434   -5.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    6.0613   -5.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    7.6317   -3.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    7.0315   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    6.5051   -3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0  0  0  0
 36 35  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  6  0  0  0
 17 18  2  0  0  0  0
  8  7  1  0  0  0  0
 19 20  2  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  0  0  0  0
  8 10  1  0  0  0  0
 21 24  1  0  0  0  0
 35 80  1  1  0  0  0
 24 26  1  0  0  0  0
 10 31  1  0  0  0  0
 26 27  1  0  0  0  0
  8 35  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
  6  5  1  0  0  0  0
 28 30  1  0  0  0  0
  6  7  1  0  0  0  0
  4  2  1  0  0  0  0
  5 36  1  0  0  0  0
  2  1  1  0  0  0  0
 31 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 12  1  0  0  0  0
 36 37  1  6  0  0  0
 12 11  1  0  0  0  0
 10 50  1  6  0  0  0
 11 10  1  0  0  0  0
 36 38  1  0  0  0  0
 35 34  1  0  0  0  0
 21 23  1  6  0  0  0
 14 15  2  0  0  0  0
 24 25  1  0  0  0  0
 34 33  1  0  0  0  0
 31 32  1  1  0  0  0
 15 16  1  0  0  0  0
 21 22  1  0  0  0  0
 33 31  1  0  0  0  0
 12 13  2  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 42  1  1  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 24 62  1  1  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 23 61  1  0  0  0  0
 25 63  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040615

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C(\[H])=C(/[H])C(=O)C(=C1/C(=O)C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-19(2)10-11-26(36)32(9,37)17-12-22(34)20(3)28-23(35)18-25-30(7)16-14-27(38-21(4)33)29(5,6)24(30)13-15-31(25,28)8/h10,12,17,24-27,36-37H,11,13-16,18H2,1-9H3/b17-12+,28-20+/t24-,25-,26-,27-,30-,31-,32-/m0/s1

> <INCHI_KEY>
LTOGHQOIIXBDCN-KUJJXBDOSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.73

> <EXACT_MASS>
528.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.82659351436617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,3aS,5aR,7S,9aR,9bS)-3-[(4E,6S,7S)-6,7-dihydroxy-6,10-dimethyl-3-oxoundeca-4,9-dien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.264694612666666

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.867606671542479

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.442180052094841

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2837903257647376

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
151.12300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,3aS,5aR,7S,9aR,9bS)-3-[(4E,6S,7S)-6,7-dihydroxy-6,10-dimethyl-3-oxoundeca-4,9-dien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-octahydrocyclopenta[a]naphthalen-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
   -3.0776    8.8178   -4.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    7.9672   -3.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    8.1428   -2.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    6.9839   -3.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8597    1.2518   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    0.5125    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.5160    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1644   -8.4083    2.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7416    3.5602    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.1600   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    3.8622   -2.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    4.4068   -2.2365 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1089    5.5553   -3.2178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1481    5.1704   -4.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    6.7456   -3.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    9.6077   -4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232    8.2083   -5.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    9.2828   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617    6.6190   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    5.4141   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    4.5735   -3.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    3.0731   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    4.2406   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    2.2106   -3.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    3.0027   -4.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    1.5245   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    1.4369   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    1.8086    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    0.5525   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    1.3281    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    2.6332    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    1.3008    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.5203   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467   -3.0132    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -5.0748    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -5.6430    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -6.1274    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -3.3725   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416   -4.2224    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -2.3373    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -5.7207   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -5.3284   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -7.4205    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -6.8794    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -5.3581    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -6.0940    3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -9.0542    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -8.9657    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -8.2066    3.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    4.5346    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    3.1639    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    3.7509    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    3.8847   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839    2.3716   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    3.1549   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    4.6535   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    4.9405   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    4.5528   -4.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    4.6434   -5.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    6.0613   -5.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    7.6317   -3.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    7.0315   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    6.5051   -3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0
 36 35  1  0
 17 19  1  0
  8  9  1  6
 17 18  2  0
  8  7  1  0
 19 20  2  0
  5  4  1  0
 20 21  1  0
  8 10  1  0
 21 24  1  0
 35 80  1  1
 24 26  1  0
 10 31  1  0
 26 27  1  0
  8 35  1  0
 27 28  2  3
 28 29  1  0
  6  5  1  0
 28 30  1  0
  6  7  1  0
  4  2  1  0
  5 36  1  0
  2  1  1  0
 31 14  1  0
  2  3  2  0
 14 12  1  0
 36 37  1  6
 12 11  1  0
 10 50  1  6
 11 10  1  0
 36 38  1  0
 35 34  1  0
 21 23  1  6
 14 15  2  0
 24 25  1  0
 34 33  1  0
 31 32  1  1
 15 16  1  0
 21 22  1  0
 33 31  1  0
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  5 42  1  1
  7 45  1  0
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 34 78  1  0
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 11 51  1  0
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 24 62  1  1
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 26 65  1  0
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
  1 39  1  0
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  1 41  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 23 61  1  0
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 32 73  1  0
 32 74  1  0
 32 75  1  0
 22 58  1  0
 22 59  1  0
 22 60  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      -3.078   8.818  -4.483  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.643   7.967  -3.329  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.993   8.143  -2.171  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.811   6.984  -3.768  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.301   6.076  -2.768  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.340   4.971  -2.519  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.840   3.841  -1.605  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.510   3.228  -2.093  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.794   2.465  -3.419  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.096   2.139  -1.142  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.860   1.252  -0.349  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.125   0.513   0.520  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.149  -0.516   1.120  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.457   1.244   0.573  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.582   0.780   1.159  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.852   1.554   1.358  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.639  -0.580   1.777  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.903  -0.728   2.964  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.424  -1.714   0.844  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.026  -2.897   1.337  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.550  -4.081   0.520  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.390  -5.301   0.891  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.778  -3.805  -0.871  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.011  -4.256   0.736  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.648  -3.126   0.105  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.605  -5.517   0.098  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.517  -6.755   0.953  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.364  -7.119   1.936  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.553  -6.314   2.384  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.164  -8.408   2.688  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.198   2.580  -0.146  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.742   3.560   0.960  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.370   3.160  -0.990  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.952   3.862  -2.310  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.517   4.407  -2.236  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.109   5.555  -3.218  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.148   5.170  -4.708  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.100   6.746  -3.067  0.00  0.00           C+0
HETATM   39  H   UNK     0      -3.742   9.608  -4.121  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.623   8.208  -5.208  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.205   9.283  -4.949  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.162   6.619  -1.821  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.234   5.414  -2.063  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.696   4.574  -3.475  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.620   3.073  -1.545  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.718   4.241  -0.591  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.131   2.211  -3.947  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.436   3.003  -4.113  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.323   1.525  -3.219  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.621   1.437  -1.819  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.556   1.809   0.282  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.396   0.553  -0.995  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.313   1.328   2.326  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.689   2.633   1.349  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.574   1.301   0.575  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.478  -1.520  -0.219  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.947  -3.013   2.418  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.461  -5.075   0.818  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.185  -5.643   1.911  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.220  -6.127   0.193  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.954  -3.373  -1.175  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.242  -4.222   1.803  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.471  -2.337   0.668  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.135  -5.721  -0.873  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.658  -5.328  -0.153  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.310  -7.420   0.708  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.475  -6.879   2.213  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.649  -5.358   1.863  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.476  -6.094   3.454  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.041  -9.054   2.571  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.291  -8.966   2.333  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.019  -8.207   3.754  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.423   4.535   0.593  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.094   3.164   1.548  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.559   3.751   1.667  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.930   3.885  -0.386  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.084   2.372  -1.258  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.046   3.155  -3.142  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.681   4.654  -2.507  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.499   4.941  -1.282  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.022   4.553  -4.939  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.748   4.643  -5.036  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.210   6.061  -5.345  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.744   7.632  -3.606  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.225   7.032  -2.017  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.088   6.505  -3.472  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   36   42                                             
CONECT    6    5    7   43   44                                             
CONECT    7    8    6   45   46                                             
CONECT    8    9    7   10   35                                             
CONECT    9    8   47   48   49                                             
CONECT   10    8   31   50   11                                             
CONECT   11   12   10   51   52                                             
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   31   12   15                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   53   54   55                                             
CONECT   17   15   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20   56                                                  
CONECT   20   19   21   57                                                  
CONECT   21   20   24   23   22                                             
CONECT   22   21   58   59   60                                             
CONECT   23   21   61                                                       
CONECT   24   21   26   25   62                                             
CONECT   25   24   63                                                       
CONECT   26   24   27   64   65                                             
CONECT   27   26   28   66                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   67   68   69                                             
CONECT   30   28   70   71   72                                             
CONECT   31   10   14   32   33                                             
CONECT   32   31   73   74   75                                             
CONECT   33   34   31   76   77                                             
CONECT   34   35   33   78   79                                             
CONECT   35   36   80    8   34                                             
CONECT   36   35    5   37   38                                             
CONECT   37   36   81   82   83                                             
CONECT   38   36   84   85   86                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  176    0
END

RDKit          3D

86 88  0  0  0  0  0  0  0  0999 V2000
   -3.0776    8.8178   -4.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    7.9672   -3.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    8.1428   -2.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    6.9839   -3.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    6.0760   -2.7678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3397    4.9706   -2.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    3.8415   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    3.2282   -2.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7939    2.4648   -3.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    2.1385   -1.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8597    1.2518   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    0.5125    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.5160    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    1.2444    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.7798    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    1.5535    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -0.5797    1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -0.7278    2.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -1.7139    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -2.8973    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -4.0806    0.5203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3896   -5.3005    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -3.8052   -0.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -4.2562    0.7356 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6054   -5.5168    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -6.7546    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -7.1190    1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4781   -1.5203   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467   -3.0132    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -5.0748    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -5.6430    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -6.1274    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -3.3725   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416   -4.2224    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -2.3373    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -5.7207   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -5.3284   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -7.4205    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -6.8794    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -5.3581    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -6.0940    3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -9.0542    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -8.9657    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -8.2066    3.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0217    4.5528   -4.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₈O₆

Average Mass

528.7300 Da

Monoisotopic Mass

528.34509 Da

IUPAC Name

(3Z,3aS,5aR,7S,9aR,9bS)-3-[(4E,6S,7S)-6,7-dihydroxy-6,10-dimethyl-3-oxoundeca-4,9-dien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate

Traditional Name

(3Z,3aS,5aR,7S,9aR,9bS)-3-[(4E,6S,7S)-6,7-dihydroxy-6,10-dimethyl-3-oxoundeca-4,9-dien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-octahydrocyclopenta[a]naphthalen-7-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C(\[H])=C(/[H])C(=O)C(=C1/C(=O)C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H48O6/c1-19(2)10-11-26(36)32(9,37)17-12-22(34)20(3)28-23(35)18-25-30(7)16-14-27(38-21(4)33)29(5,6)24(30)13-15-31(25,28)8/h10,12,17,24-27,36-37H,11,13-16,18H2,1-9H3/b17-12+,28-20+/t24-,25-,26-,27-,30-,31-,32-/m0/s1

InChI Key

LTOGHQOIIXBDCN-KUJJXBDOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Rhabdastrella cf. globostellata	JEOL database	Tanaka, N., et al, Tetrahedron, 67, 6689 (2011)

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
Fatty alcohol
Fatty acyl
Acryloyl-group
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
1,2-diol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
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	5.08	ALOGPS
logP	5.26	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.12 m³·mol⁻¹	ChemAxon
Polarizability	61.83 Å³	ChemAxon
Number of Rings	3	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

29214480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54589839

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka, N., et al. (2011). Tanaka, N., et al, Tetrahedron, 67, 6689 (2011). Tetrahedron.

Showing NP-Card for stelliferin K (NP0040615)

MOL for NP0040615 (stelliferin K)

3D MOL for NP0040615 (stelliferin K)

3D SDF for NP0040615 (stelliferin K)

3D-SDF for NP0040615 (stelliferin K)

PDB for NP0040615 (stelliferin K)

3D PDB for NP0040615 (stelliferin K)

SMILES for NP0040615 (stelliferin K)

INCHI for NP0040615 (stelliferin K)

Structure for NP0040615 (stelliferin K)

3D Structure for NP0040615 (stelliferin K)