NP-MRD: Showing NP-Card for carinatin F (NP0043301)

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Record Information

Version

1.0

Created at

2021-06-21 00:44:55 UTC

Updated at

2021-06-30 00:18:54 UTC

NP-MRD ID

NP0043301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

carinatin F

Provided By

JEOL Database JEOL Logo

Description

Rel-Carinatin F belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. carinatin F is found in Gardenia carinata. It was first documented in 2021 (PMID: 34610569). Based on a literature review a significant number of articles have been published on Rel-Carinatin F (PMID: 34610553) (PMID: 34610271) (PMID: 34610218) (PMID: 34610212).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306212102443D          

 77 81  0  0  0  0            999 V2000
    0.6365   -4.5085   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -4.0939   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -5.0293   -1.2469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8243   -4.3583   -0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -4.0052    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -4.7592    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -2.5529    0.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6719   -1.6730   -0.5277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1439   -1.5974   -0.7507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2567   -1.1644    0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4746   -0.1756   -0.7372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3228    1.0531   -0.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5904    2.3945   -0.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8506    2.4223   -0.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7824    1.8937    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    3.8084   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8494    4.8745   -0.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7256    5.2631    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    6.1479   -0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0204    7.1648    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    8.3409    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    6.7243    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    6.1561    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.7244    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    5.9368   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.4053   -2.1911 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3184    1.9251   -2.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9108    1.5735   -2.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0884    2.0214   -3.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.0712   -1.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6180   -0.8336   -2.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6726   -2.2868   -2.4841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6023   -2.6988   -1.7219 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7027   -0.9537    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.1765   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.8716    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    3.1775   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.6422    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    0.8963    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    1.8541    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    2.5339    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    4.2938   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0220    6.0948    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674    4.4385    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5034    6.6475   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    5.9101   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    6.9323    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666    4.6559    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    6.2818    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    5.8907    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    6.2345   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    6.5311   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    4.8792   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    3.5357   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    4.0289   -3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    1.3179   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    1.7636   -3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    1.7719   -2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    3.0948   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.5357   -4.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.2455   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3083   -0.6586   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
  9 11  1  0  0  0  0
 22 23  2  3  0  0  0
 32 31  1  0  0  0  0
 23 24  1  0  0  0  0
 31 30  1  0  0  0  0
 17 18  1  0  0  0  0
 28 27  1  0  0  0  0
 20 21  2  0  0  0  0
 27 26  1  0  0  0  0
 23 25  1  0  0  0  0
 26 16  1  0  0  0  0
 16 51  1  6  0  0  0
 16 14  1  0  0  0  0
 28 29  1  6  0  0  0
 32 33  1  0  0  0  0
  9 10  1  1  0  0  0
 11 12  1  1  0  0  0
 11 10  1  0  0  0  0
 30 28  1  0  0  0  0
 30 72  1  1  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 13 12  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 33  1  0  0  0  0
 33  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 14 28  1  0  0  0  0
  5  6  2  0  0  0  0
 17 19  1  0  0  0  0
  2  1  2  3  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 17 52  1  1  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
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 32 75  1  0  0  0  0
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  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 33 77  1  6  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
    0.6365   -4.5085   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -4.0939   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -5.0293   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -4.3583   -0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -4.0052    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -4.7592    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -2.5529    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.6730   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -1.5974   -0.7507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2567   -1.1644    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -0.1756   -0.7372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3228    1.0531   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    2.3945   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    2.4223   -0.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7824    1.8937    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    3.8084   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8494    4.8745   -0.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7256    5.2631    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    6.1479   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    7.1648    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    8.3409    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2642    6.1561    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.7244    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4666    4.6559    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8728    5.8907    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1680    6.5311   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    4.8792   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    3.5357   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    4.0289   -3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    1.3179   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    1.7636   -3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    1.7719   -2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    3.0948   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.5357   -4.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.2455   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -0.6391   -3.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -0.6586   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -2.4296   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -2.9319   -3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -2.7896   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 30  1  0
 19 20  1  0
 20 22  1  0
  9 11  1  0
 22 23  2  3
 32 31  1  0
 23 24  1  0
 31 30  1  0
 17 18  1  0
 28 27  1  0
 20 21  2  0
 27 26  1  0
 23 25  1  0
 26 16  1  0
 16 51  1  6
 16 14  1  0
 28 29  1  6
 32 33  1  0
  9 10  1  1
 11 12  1  1
 11 10  1  0
 30 28  1  0
 30 72  1  1
 14 13  1  0
 14 15  1  1
 13 12  1  0
 16 17  1  0
  4  5  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 33  1  0
 33  2  1  0
  2  3  1  0
  3  4  1  0
 14 28  1  0
  5  6  2  0
 17 19  1  0
  2  1  2  3
 31 73  1  0
 31 74  1  0
 13 46  1  0
 13 47  1  0
 12 44  1  0
 12 45  1  0
 27 67  1  0
 27 68  1  0
 26 65  1  0
 26 66  1  0
 10 42  1  0
 10 43  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 17 52  1  1
 19 56  1  0
 19 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 32 75  1  0
 32 76  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 33 77  1  6
  3 36  1  0
  3 37  1  0
  1 34  1  0
  1 35  1  0
M  END


  Mrv1652306212102443D          

 77 81  0  0  0  0            999 V2000
    0.6365   -4.5085   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -4.0939   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -5.0293   -1.2469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8243   -4.3583   -0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -4.0052    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -4.7592    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -2.5529    0.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6719   -1.6730   -0.5277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1439   -1.5974   -0.7507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2567   -1.1644    0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4746   -0.1756   -0.7372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3228    1.0531   -0.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5904    2.3945   -0.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8506    2.4223   -0.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7824    1.8937    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    3.8084   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8494    4.8745   -0.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7256    5.2631    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    6.1479   -0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0204    7.1648    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    8.3409    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    6.7243    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    6.1561    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.7244    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    5.9368   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.4053   -2.1911 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3184    1.9251   -2.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9108    1.5735   -2.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0884    2.0214   -3.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.0712   -1.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6180   -0.8336   -2.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6726   -2.2868   -2.4841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6023   -2.6988   -1.7219 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4993   -3.8732   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -5.5006    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -5.9708   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -5.2887   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -2.2014    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -2.4858    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -1.9978   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931   -0.6814   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -1.6211    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -0.9537    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.1765   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.8716    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    3.1775   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.6422    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    0.8963    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    1.8541    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    2.5339    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    4.2938   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    4.4587    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    6.0948    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674    4.4385    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    5.5661    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    6.6475   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    5.9101   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    6.9323    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666    4.6559    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    6.2818    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    5.8907    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    6.2345   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    6.5311   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    4.8792   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    3.5357   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    4.0289   -3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    1.3179   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    1.7636   -3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    1.7719   -2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    3.0948   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.5357   -4.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.2455   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -0.6391   -3.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -0.6586   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -2.4296   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -2.9319   -3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -2.7896   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
  9 11  1  0  0  0  0
 22 23  2  3  0  0  0
 32 31  1  0  0  0  0
 23 24  1  0  0  0  0
 31 30  1  0  0  0  0
 17 18  1  0  0  0  0
 28 27  1  0  0  0  0
 20 21  2  0  0  0  0
 27 26  1  0  0  0  0
 23 25  1  0  0  0  0
 26 16  1  0  0  0  0
 16 51  1  6  0  0  0
 16 14  1  0  0  0  0
 28 29  1  6  0  0  0
 32 33  1  0  0  0  0
  9 10  1  1  0  0  0
 11 12  1  1  0  0  0
 11 10  1  0  0  0  0
 30 28  1  0  0  0  0
 30 72  1  1  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 13 12  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 33  1  0  0  0  0
 33  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 14 28  1  0  0  0  0
  5  6  2  0  0  0  0
 17 19  1  0  0  0  0
  2  1  2  3  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 17 52  1  1  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 33 77  1  6  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])OC(=O)C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O3/c1-19(2)15-22(31)16-20(3)23-9-11-28(6)25-8-7-24-21(4)17-33-26(32)10-12-29(24)18-30(25,29)14-13-27(23,28)5/h15,20,23-25H,4,7-14,16-18H2,1-3,5-6H3/t20-,23-,24+,25+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
NLURVCXOWHUMQW-ZWURIJHMSA-N

> <FORMULA>
C30H44O3

> <MOLECULAR_WEIGHT>
452.679

> <EXACT_MASS>
452.329045277

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.5489496375793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,10R,13S,14S,17R,18R)-14,18-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-9-methylidene-7-oxapentacyclo[11.7.0.0^{1,3}.0^{3,10}.0^{14,18}]icosan-6-one

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
6.283060706999999

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.359753674038876

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
132.78929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,10R,13S,14S,17R,18R)-14,18-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-9-methylidene-7-oxapentacyclo[11.7.0.0^{1,3}.0^{3,10}.0^{14,18}]icosan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

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       0.637  -4.508  -0.419  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.452  -4.094  -1.095  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.637  -5.029  -1.247  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.824  -4.358  -0.836  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.780  -4.005   0.475  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.486  -4.759   1.393  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.127  -2.553   0.642  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.672  -1.673  -0.528  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.144  -1.597  -0.751  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.257  -1.164   0.392  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.475  -0.176  -0.737  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.323   1.053  -0.382  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.590   2.394  -0.194  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.851   2.422  -0.718  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.782   1.894   0.416  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.383   3.808  -1.208  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.849   4.875  -0.173  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.726   5.263   0.798  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.353   6.148  -0.896  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.020   7.165   0.018  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.661   8.341   0.048  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.098   6.724   0.944  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.264   6.156   0.586  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.250   5.724   1.640  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.728   5.937  -0.826  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.520   3.405  -2.191  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.318   1.925  -2.556  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.911   1.573  -2.038  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.088   2.021  -3.151  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.715   0.071  -1.696  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.618  -0.834  -2.930  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.673  -2.287  -2.484  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.602  -2.699  -1.722  0.00  0.00           C+0
HETATM   34  H   UNK     0       1.499  -3.873  -0.253  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.684  -5.501   0.023  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.524  -5.971  -0.696  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.754  -5.289  -2.305  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.672  -2.201   1.574  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.215  -2.486   0.753  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.152  -1.998  -1.460  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.093  -0.681  -0.348  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.722  -1.621   0.500  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.703  -0.954   1.359  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.085   1.177  -1.161  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.888   0.872   0.541  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.188   3.178  -0.678  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.614   2.642   0.873  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.506   0.896   0.763  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.833   1.854   0.114  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.731   2.534   1.302  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.592   4.294  -1.794  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.676   4.459   0.414  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.022   6.095   1.445  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.467   4.439   1.464  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.178   5.566   0.258  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.503   6.648  -1.381  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.058   5.910  -1.695  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.871   6.932   1.985  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.467   4.656   1.538  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.187   6.282   1.537  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.873   5.891   2.655  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.777   6.234  -0.931  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.168   6.531  -1.552  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.643   4.879  -1.093  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.513   3.536  -1.747  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.477   4.029  -3.091  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.090   1.318  -2.067  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.436   1.764  -3.633  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.125   1.772  -2.925  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.055   3.095  -3.354  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.149   1.536  -4.105  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.622  -0.246  -1.161  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.458  -0.639  -3.606  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.308  -0.659  -3.489  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.578  -2.430  -1.884  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.787  -2.932  -3.365  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.359  -2.790  -2.515  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2   33    3    1                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    5    3                                                       
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   38   39                                             
CONECT    8    7    9   40   41                                             
CONECT    9   11   10    8   33                                             
CONECT   10    9   11   42   43                                             
CONECT   11   30    9   12   10                                             
CONECT   12   11   13   44   45                                             
CONECT   13   14   12   46   47                                             
CONECT   14   16   13   15   28                                             
CONECT   15   14   48   49   50                                             
CONECT   16   26   51   14   17                                             
CONECT   17   18   16   19   52                                             
CONECT   18   17   53   54   55                                             
CONECT   19   20   17   56   57                                             
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   58                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   59   60   61                                             
CONECT   25   23   62   63   64                                             
CONECT   26   27   16   65   66                                             
CONECT   27   28   26   67   68                                             
CONECT   28   27   29   30   14                                             
CONECT   29   28   69   70   71                                             
CONECT   30   11   31   28   72                                             
CONECT   31   32   30   73   74                                             
CONECT   32   31   33   75   76                                             
CONECT   33   32    9    2   77                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

Mrv1652306212102443D

77 81  0  0  0  0            999 V2000
    0.6365   -4.5085   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -4.0939   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -5.0293   -1.2469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8243   -4.3583   -0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -4.0052    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -4.7592    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -2.5529    0.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6719   -1.6730   -0.5277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1439   -1.5974   -0.7507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2567   -1.1644    0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4746   -0.1756   -0.7372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3228    1.0531   -0.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5904    2.3945   -0.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8506    2.4223   -0.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7824    1.8937    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    3.8084   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8494    4.8745   -0.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7256    5.2631    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    6.1479   -0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0204    7.1648    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    8.3409    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    6.7243    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    6.1561    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.7244    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    5.9368   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.4053   -2.1911 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3184    1.9251   -2.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9108    1.5735   -2.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0884    2.0214   -3.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.0712   -1.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6180   -0.8336   -2.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6726   -2.2868   -2.4841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6023   -2.6988   -1.7219 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4993   -3.8732   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -5.5006    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -5.9708   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -5.2887   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -2.2014    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -2.4858    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -1.9978   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931   -0.6814   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -1.6211    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -0.9537    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.1765   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.8716    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    3.1775   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.6422    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    0.8963    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    1.8541    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    2.5339    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    4.2938   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    4.4587    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    6.0948    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674    4.4385    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    5.5661    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    6.6475   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    5.9101   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    6.9323    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666    4.6559    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    6.2818    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    5.8907    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    6.2345   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    6.5311   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    4.8792   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    3.5357   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    4.0289   -3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    1.3179   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    1.7636   -3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    1.7719   -2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    3.0948   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.5357   -4.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.2455   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -0.6391   -3.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -0.6586   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -2.4296   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -2.9319   -3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -2.7896   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
  9 11  1  0  0  0  0
 22 23  2  3  0  0  0
 32 31  1  0  0  0  0
 23 24  1  0  0  0  0
 31 30  1  0  0  0  0
 17 18  1  0  0  0  0
 28 27  1  0  0  0  0
 20 21  2  0  0  0  0
 27 26  1  0  0  0  0
 23 25  1  0  0  0  0
 26 16  1  0  0  0  0
 16 51  1  6  0  0  0
 16 14  1  0  0  0  0
 28 29  1  6  0  0  0
 32 33  1  0  0  0  0
  9 10  1  1  0  0  0
 11 12  1  1  0  0  0
 11 10  1  0  0  0  0
 30 28  1  0  0  0  0
 30 72  1  1  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 13 12  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 33  1  0  0  0  0
 33  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 14 28  1  0  0  0  0
  5  6  2  0  0  0  0
 17 19  1  0  0  0  0
  2  1  2  3  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 17 52  1  1  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 33 77  1  6  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])OC(=O)C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O3/c1-19(2)15-22(31)16-20(3)23-9-11-28(6)25-8-7-24-21(4)17-33-26(32)10-12-29(24)18-30(25,29)14-13-27(23,28)5/h15,20,23-25H,4,7-14,16-18H2,1-3,5-6H3/t20-,23-,24+,25+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
NLURVCXOWHUMQW-ZWURIJHMSA-N

> <FORMULA>
C30H44O3

> <MOLECULAR_WEIGHT>
452.679

> <EXACT_MASS>
452.329045277

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.5489496375793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,10R,13S,14S,17R,18R)-14,18-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-9-methylidene-7-oxapentacyclo[11.7.0.0^{1,3}.0^{3,10}.0^{14,18}]icosan-6-one

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
6.283060706999999

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.359753674038876

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
132.78929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,10R,13S,14S,17R,18R)-14,18-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-9-methylidene-7-oxapentacyclo[11.7.0.0^{1,3}.0^{3,10}.0^{14,18}]icosan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₃

Average Mass

452.6790 Da

Monoisotopic Mass

452.32905 Da

IUPAC Name

(1S,3R,10R,13S,14S,17R,18R)-14,18-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-9-methylidene-7-oxapentacyclo[11.7.0.0^{1,3}.0^{3,10}.0^{14,18}]icosan-6-one

Traditional Name

(1S,3R,10R,13S,14S,17R,18R)-14,18-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-9-methylidene-7-oxapentacyclo[11.7.0.0^{1,3}.0^{3,10}.0^{14,18}]icosan-6-one

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1C([H])([H])OC(=O)C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H44O3/c1-19(2)15-22(31)16-20(3)23-9-11-28(6)25-8-7-24-21(4)17-33-26(32)10-12-29(24)18-30(25,29)14-13-27(23,28)5/h15,20,23-25H,4,7-14,16-18H2,1-3,5-6H3/t20-,23-,24+,25+,27-,28+,29-,30+/m1/s1

InChI Key

NLURVCXOWHUMQW-ZWURIJHMSA-N

Spectra

Spectrum Type	Description	Depositor ID	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	2021-06-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Gardenia carinata		Kongkum, N., et al, J. Nat. Prod. 76, 530 (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
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	4.98	ALOGPS
logP	6.28	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.79 m³·mol⁻¹	ChemAxon
Polarizability	53.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

29419429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665314

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abdulhadi IG, Al-Mahdawi AM, Hamdan FB: Electrophysiological findings in patients with restless legs syndrome. Sleep Med. 2021 Sep 24;87:151-157. doi: 10.1016/j.sleep.2021.09.012. [PubMed:34610569 ]
Chen W, Tumanov S, Fazarkeley D, Cantley J, James DE, Dunn LL, Shaik T, Suarna C, Stocker R: Bilirubin deficiency renders mice susceptible to hepatic steatosis in the absence of insulin resistance. Redox Biol. 2021 Sep 27;47:102152. doi: 10.1016/j.redox.2021.102152. [PubMed:34610553 ]
El-Mekkawy S, Hassan AZ, Abdelhafez MA, Mahmoud K, Mahrous KF, Meselhy MR, Sendker J, Abdel-Sattar E: Cytotoxicity, genotoxicity, and gene expression changes induced by methanolic extract of Moringa stenopetala leaf with LC-qTOF-MS metabolic profile. Toxicon. 2021 Oct 2;203:40-50. doi: 10.1016/j.toxicon.2021.09.025. [PubMed:34610271 ]
Olszewski R, Ptaszynski P, Cygankiewicz I, Kaczmarek K: Impedance fluctuation and steam pop occurrence during radiofrequency current ablation: An experimental in vitro model. Adv Clin Exp Med. 2021 Oct 5. doi: 10.17219/acem/136845. [PubMed:34610218 ]
Dell'Orto V, Nobile S, Correani A, Marchionni P, Giretti I, Rondina C, Burattini I, Palazzi ML, Carnielli VP: Early nasal continuous positive airway pressure failure prediction in preterm infants less than 32 weeks gestational age suffering from respiratory distress syndrome. Pediatr Pulmonol. 2021 Oct 5. doi: 10.1002/ppul.25678. [PubMed:34610212 ]
Kongkum, N., et al. (2013). Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013). J. Nat. Prod..

Showing NP-Card for carinatin F (NP0043301)

MOL for NP0043301 (carinatin F)

3D MOL for NP0043301 (carinatin F)

3D SDF for NP0043301 (carinatin F)

3D-SDF for NP0043301 (carinatin F)

PDB for NP0043301 (carinatin F)

3D PDB for NP0043301 (carinatin F)

SMILES for NP0043301 (carinatin F)

INCHI for NP0043301 (carinatin F)

Structure for NP0043301 (carinatin F)

3D Structure for NP0043301 (carinatin F)