NP-MRD: Showing NP-Card for fatsicarpain C (NP0040640)

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Record Information

Version

2.0

Created at

2021-06-20 22:44:56 UTC

Updated at

2021-06-30 00:14:40 UTC

NP-MRD ID

NP0040640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fatsicarpain C

Provided By

JEOL Database JEOL Logo

Description

Fatsicarpain C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. fatsicarpain C is found in Fatsia polycarpa. fatsicarpain C was first documented in 2011 (Cheng, S.-Y., et al.). Based on a literature review very few articles have been published on fatsicarpain C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100443D          

 78 82  0  0  0  0            999 V2000
    1.2690    4.4030   -2.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.1863   -2.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0874    3.6992   -2.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    2.4541   -4.2762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3974    1.1176   -4.2420 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0718    0.1631   -3.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5056   -0.3546   -3.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.6077   -2.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.5996   -4.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -1.0762   -3.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8289   -1.8407   -1.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2504   -0.9617   -0.6123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7845   -0.7064   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.4277   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2886   -3.5231    4.7374 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0383   -2.8284    3.3581 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1752   -2.2524   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6191   -2.3758    3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6719    0.4261    4.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.2946    3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -1.2691    6.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -0.5220    6.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -3.0103    6.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -1.7915    5.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -4.6927    4.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.2244    5.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -4.6069    6.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0502   -2.6369    2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2070   -0.9061    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0  0  0  0
 15  6  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 19 33  1  0  0  0  0
 26 30  1  0  0  0  0
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  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 16  1  0  0  0  0
 24 25  1  0  0  0  0
 20 30  1  0  0  0  0
 20 21  1  1  0  0  0
 33 34  1  1  0  0  0
 19 18  1  0  0  0  0
 26 28  1  6  0  0  0
 33 12  1  0  0  0  0
 26 27  1  0  0  0  0
 14 17  1  0  0  0  0
  2  1  1  6  0  0  0
 17 18  2  0  0  0  0
  6  7  1  6  0  0  0
 16 15  1  0  0  0  0
 14 12  1  0  0  0  0
  2  3  1  0  0  0  0
 23 24  1  0  0  0  0
 12 13  1  1  0  0  0
 23 22  1  0  0  0  0
  7  9  1  0  0  0  0
 24 26  1  0  0  0  0
 30 71  1  6  0  0  0
 20 19  1  0  0  0  0
 19 57  1  6  0  0  0
 14 15  2  0  0  0  0
  7  8  2  0  0  0  0
 12 11  1  0  0  0  0
 28 29  2  0  0  0  0
 11 10  1  0  0  0  0
 28 70  1  0  0  0  0
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 23 63  1  0  0  0  0
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 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
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 17 55  1  0  0  0  0
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 13 50  1  0  0  0  0
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  9 45  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    1.2690    4.4030   -2.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.1863   -2.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5056   -0.3546   -3.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7705   -0.5996   -4.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -1.0762   -3.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7845   -0.7064   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0509    0.9138   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1537   -4.5197    3.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3528   -3.9675    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -3.0836    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.7916    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -2.4111    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885   -2.4438    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.9061    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0
 15  6  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19 33  1  0
 26 30  1  0
 20 22  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 16  1  0
 24 25  1  0
 20 30  1  0
 20 21  1  1
 33 34  1  1
 19 18  1  0
 26 28  1  6
 33 12  1  0
 26 27  1  0
 14 17  1  0
  2  1  1  6
 17 18  2  0
  6  7  1  6
 16 15  1  0
 14 12  1  0
  2  3  1  0
 23 24  1  0
 12 13  1  1
 23 22  1  0
  7  9  1  0
 24 26  1  0
 30 71  1  6
 20 19  1  0
 19 57  1  6
 14 15  2  0
  7  8  2  0
 12 11  1  0
 28 29  2  0
 11 10  1  0
 28 70  1  0
 25 66  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  1
 22 61  1  0
 22 62  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 17 55  1  0
 18 56  1  0
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
  5 43  1  0
  5 44  1  0
  4 41  1  0
  4 42  1  0
 16 53  1  0
 16 54  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
  9 45  1  0
M  END


  Mrv1652306212100443D          

 78 82  0  0  0  0            999 V2000
    1.2690    4.4030   -2.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.1863   -2.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0874    3.6992   -2.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    2.4541   -4.2762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3974    1.1176   -4.2420 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0718    0.1631   -3.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5056   -0.3546   -3.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.6077   -2.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.5996   -4.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -1.0762   -3.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8289   -1.8407   -1.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2504   -0.9617   -0.6123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7845   -0.7064   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.4277   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.9138   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.2276   -1.8187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6102    1.1611    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    0.6322    1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -0.8021    1.9595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3475   -1.4123    3.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1149   -1.4258    3.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -0.5343    4.4198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4107   -1.1899    5.7888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0718   -2.5631    5.6692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3936   -2.3524    5.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -3.5231    4.7374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0138   -4.0285    5.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -4.7301    4.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -5.8778    4.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -2.8284    3.3581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3925   -3.7371    2.2932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4950   -3.1125    0.8928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8787   -1.6927    0.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6750   -1.8598    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    4.9509   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    5.1003   -3.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    4.0969   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    4.2502   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    4.3791   -3.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    2.8890   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    2.2712   -4.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    3.0893   -5.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    0.6371   -5.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    1.3222   -4.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -0.9483   -4.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -1.7599   -3.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -0.7910   -3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -2.7067   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -2.2524   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -0.1769   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -1.6423   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -0.0757    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.7627   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    1.9856   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    2.2084    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.2888    2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -0.7522    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -1.2484    5.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -2.3758    3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.6319    3.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    0.4261    4.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.2946    3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -1.2691    6.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -0.5220    6.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -3.0103    6.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -1.7915    5.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -4.6927    4.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.2244    5.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -4.6069    6.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -4.5197    3.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -2.6369    2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -4.7031    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -3.9675    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -3.0836    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.7916    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -2.4111    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885   -2.4438    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.9061    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0  0  0  0
 15  6  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 33  1  0  0  0  0
 26 30  1  0  0  0  0
 20 22  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 16  1  0  0  0  0
 24 25  1  0  0  0  0
 20 30  1  0  0  0  0
 20 21  1  1  0  0  0
 33 34  1  1  0  0  0
 19 18  1  0  0  0  0
 26 28  1  6  0  0  0
 33 12  1  0  0  0  0
 26 27  1  0  0  0  0
 14 17  1  0  0  0  0
  2  1  1  6  0  0  0
 17 18  2  0  0  0  0
  6  7  1  6  0  0  0
 16 15  1  0  0  0  0
 14 12  1  0  0  0  0
  2  3  1  0  0  0  0
 23 24  1  0  0  0  0
 12 13  1  1  0  0  0
 23 22  1  0  0  0  0
  7  9  1  0  0  0  0
 24 26  1  0  0  0  0
 30 71  1  6  0  0  0
 20 19  1  0  0  0  0
 19 57  1  6  0  0  0
 14 15  2  0  0  0  0
  7  8  2  0  0  0  0
 12 11  1  0  0  0  0
 28 29  2  0  0  0  0
 11 10  1  0  0  0  0
 28 70  1  0  0  0  0
 25 66  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  1  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C(=C3C([H])=C([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@](C([H])=O)(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7-8,18,21-23,32H,9-17H2,1-6H3,(H,33,34)/t21-,22-,23-,26+,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
BICZFYRWUHELRT-KFYXPMKRSA-N

> <FORMULA>
C30H44O4

> <MOLECULAR_WEIGHT>
468.678

> <EXACT_MASS>
468.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.386627673579234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,9S,10R,12aS,12bR)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
5.222330298666668

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.542707977820122

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6639090644107455

> <JCHEM_PKA_STRONGEST_BASIC>
-2.998819530526589

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
135.2663

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,9S,10R,12aS,12bR)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    1.2690    4.4030   -2.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.1863   -2.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0874    3.6992   -2.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    2.4541   -4.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    1.1176   -4.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    0.1631   -3.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5056   -0.3546   -3.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.6077   -2.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.5996   -4.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -1.0762   -3.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -1.8407   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -0.9617   -0.6123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7845   -0.7064   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.4277   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.9138   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.2276   -1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    1.1611    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    0.6322    1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -0.8021    1.9595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3475   -1.4123    3.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1149   -1.4258    3.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -0.5343    4.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -1.1899    5.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -2.5631    5.6692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3936   -2.3524    5.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -3.5231    4.7374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0138   -4.0285    5.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -4.7301    4.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -5.8778    4.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -2.8284    3.3581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3925   -3.7371    2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8800   -0.7910   -3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -2.7067   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -2.2524   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -0.1769   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -1.6423   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -0.0757    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.7627   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    1.9856   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    2.2084    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.2888    2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -0.7522    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -1.2484    5.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -2.3758    3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.6319    3.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    0.4261    4.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.2946    3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -1.2691    6.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -0.5220    6.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -3.0103    6.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -1.7915    5.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -4.6927    4.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.2244    5.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -4.6069    6.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -4.5197    3.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -2.6369    2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -4.7031    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -3.9675    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -3.0836    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.7916    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -2.4111    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885   -2.4438    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.9061    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0
 15  6  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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 26 30  1  0
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  6  7  1  6
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 23 24  1  0
 12 13  1  1
 23 22  1  0
  7  9  1  0
 24 26  1  0
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  7  8  2  0
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 27 67  1  0
 27 68  1  0
 27 69  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
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  3 40  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
  9 45  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       1.269   4.403  -2.999  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.328   3.186  -2.919  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.087   3.699  -2.586  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.346   2.454  -4.276  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.397   1.118  -4.242  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.072   0.163  -3.110  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.506  -0.355  -3.369  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.364  -0.608  -2.537  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.771  -0.600  -4.670  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.850  -1.076  -3.145  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.829  -1.841  -1.827  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.250  -0.962  -0.612  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.785  -0.706  -0.770  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.565   0.428  -0.652  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.051   0.914  -1.762  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.831   2.228  -1.819  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.610   1.161   0.617  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.999   0.632   1.789  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.449  -0.802   1.960  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.347  -1.412   3.423  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.115  -1.426   3.926  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.173  -0.534   4.420  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.411  -1.190   5.789  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.072  -2.563   5.669  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.394  -2.352   5.153  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.289  -3.523   4.737  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.014  -4.029   5.434  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.210  -4.730   4.508  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.960  -5.878   4.870  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.038  -2.828   3.358  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.393  -3.737   2.293  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.495  -3.112   0.893  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.879  -1.693   0.786  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.675  -1.860   0.878  0.00  0.00           C+0
HETATM   35  H   UNK     0       1.289   4.951  -2.050  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.949   5.100  -3.781  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.296   4.097  -3.226  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.090   4.250  -1.639  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.451   4.379  -3.365  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.817   2.889  -2.491  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.384   2.271  -4.583  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.094   3.089  -5.055  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.295   0.637  -5.223  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.470   1.322  -4.129  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.687  -0.948  -4.653  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.547  -1.760  -3.949  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.880  -0.791  -3.388  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.497  -2.707  -1.915  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.175  -2.252  -1.710  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.014  -0.177  -1.701  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.351  -1.642  -0.789  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.208  -0.076   0.016  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.844   2.763  -0.867  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.886   1.986  -2.006  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.329   2.208   0.629  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.026   1.289   2.654  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.536  -0.752   1.809  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.194  -1.248   5.002  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.619  -2.376   3.743  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.712  -0.632   3.466  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.672   0.426   4.591  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.148  -0.295   3.977  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.475  -1.269   6.350  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.059  -0.522   6.370  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.190  -3.010   6.664  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.872  -1.792   5.790  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.435  -4.693   4.783  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.358  -3.224   5.767  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.263  -4.607   6.332  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.154  -4.520   3.974  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.050  -2.637   2.962  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.909  -4.703   2.256  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.353  -3.967   2.540  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.557  -3.084   0.624  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.017  -3.792   0.177  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.085  -2.411   0.029  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.989  -2.444   1.741  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.207  -0.906   0.930  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4   16    1    3                                             
CONECT    3    2   38   39   40                                             
CONECT    4    5    2   41   42                                             
CONECT    5    6    4   43   44                                             
CONECT    6   10   15    5    7                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   45                                                       
CONECT   10    6   11   46   47                                             
CONECT   11   12   10   48   49                                             
CONECT   12   33   14   13   11                                             
CONECT   13   12   50   51   52                                             
CONECT   14   17   12   15                                                  
CONECT   15    6   16   14                                                  
CONECT   16    2   15   53   54                                             
CONECT   17   14   18   55                                                  
CONECT   18   19   17   56                                                  
CONECT   19   33   18   20   57                                             
CONECT   20   22   30   21   19                                             
CONECT   21   20   58   59   60                                             
CONECT   22   20   23   61   62                                             
CONECT   23   24   22   63   64                                             
CONECT   24   25   23   26   65                                             
CONECT   25   24   66                                                       
CONECT   26   30   28   27   24                                             
CONECT   27   26   67   68   69                                             
CONECT   28   26   29   70                                                  
CONECT   29   28                                                            
CONECT   30   31   26   20   71                                             
CONECT   31   30   32   72   73                                             
CONECT   32   31   33   74   75                                             
CONECT   33   32   19   34   12                                             
CONECT   34   33   76   77   78                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
    1.2690    4.4030   -2.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.1863   -2.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0874    3.6992   -2.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    2.4541   -4.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    1.1176   -4.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    0.1631   -3.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5056   -0.3546   -3.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.6077   -2.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.5996   -4.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -1.0762   -3.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -1.8407   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -0.9617   -0.6123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7845   -0.7064   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.4277   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.9138   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.2276   -1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    1.1611    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    0.6322    1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -0.8021    1.9595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3475   -1.4123    3.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1149   -1.4258    3.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -0.5343    4.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -1.1899    5.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -2.5631    5.6692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3936   -2.3524    5.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -3.5231    4.7374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0138   -4.0285    5.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -4.7301    4.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -5.8778    4.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -2.8284    3.3581 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0138   -0.1769   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -1.6423   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8441    2.7627   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    1.9856   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5362   -0.7522    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -1.2484    5.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -2.3758    3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.6319    3.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    0.4261    4.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.2946    3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -1.2691    6.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -0.5220    6.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -3.0103    6.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -1.7915    5.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1537   -4.5197    3.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -2.6369    2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0169   -3.7916    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -2.4111    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885   -2.4438    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.9061    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0
 15  6  1  0
 30 31  1  0
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  9 45  1  0
M  END

View in JSmol

Synonyms

Value	Source
23-Formyl-3alpha-hydroxyolean-11,13(18)-dien-28-Oic acid	ChEBI
23-Formyl-3a-hydroxyolean-11,13(18)-dien-28-Oate	Generator
23-Formyl-3a-hydroxyolean-11,13(18)-dien-28-Oic acid	Generator
23-Formyl-3alpha-hydroxyolean-11,13(18)-dien-28-Oate	Generator
23-Formyl-3α-hydroxyolean-11,13(18)-dien-28-Oate	Generator
23-Formyl-3α-hydroxyolean-11,13(18)-dien-28-Oic acid	Generator

Chemical Formula

C₃₀H₄₄O₄

Average Mass

468.6780 Da

Monoisotopic Mass

468.32396 Da

IUPAC Name

(4aS,6aS,6bR,8aR,9S,10R,12aS,12bR)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-4a-carboxylic acid

Traditional Name

(4aS,6aS,6bR,8aR,9S,10R,12aS,12bR)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C(=C3C([H])=C([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@](C([H])=O)(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C30H44O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7-8,18,21-23,32H,9-17H2,1-6H3,(H,33,34)/t21-,22-,23-,26+,27+,28-,29-,30+/m1/s1

InChI Key

BICZFYRWUHELRT-KFYXPMKRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Fatsia polycarpa	JEOL database	Cheng, S.-Y., et al, J. Nat. Prod. 74, 1744 (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
Steroid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

aldehyde (CHEBI:69218 )
hydroxy monocarboxylic acid (CHEBI:69218 )
pentacyclic triterpenoid (CHEBI:69218 )

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	5.27	ALOGPS
logP	5.22	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.27 m³·mol⁻¹	ChemAxon
Polarizability	54.39 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

26618896

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69218

Good Scents ID

Not Available

References

General References

Cheng, S.-Y., et al. (2011). Cheng, S.-Y., et al, J. Nat. Prod. 74, 1744 (2011). J. Nat. Prod..

Showing NP-Card for fatsicarpain C (NP0040640)

MOL for NP0040640 (fatsicarpain C)

3D MOL for NP0040640 (fatsicarpain C)

3D SDF for NP0040640 (fatsicarpain C)

3D-SDF for NP0040640 (fatsicarpain C)

PDB for NP0040640 (fatsicarpain C)

3D PDB for NP0040640 (fatsicarpain C)

SMILES for NP0040640 (fatsicarpain C)

INCHI for NP0040640 (fatsicarpain C)

Structure for NP0040640 (fatsicarpain C)

3D Structure for NP0040640 (fatsicarpain C)