NP-MRD: Showing NP-Card for gardenoin G (NP0040144)

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Record Information

Version

1.0

Created at

2021-06-20 22:23:27 UTC

Updated at

2021-06-30 00:13:53 UTC

NP-MRD ID

NP0040144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gardenoin G

Provided By

JEOL Database JEOL Logo

Description

gardenoin G is found in Gardenia obtusifolia. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on 3-[(1S,4R,5R,8S,9S,11R,12R,13R)-11-hydroxy-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]Tetradecan-13-yl]propanoic acid (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100233D          

 79 83  0  0  0  0            999 V2000
   -2.1788    5.3648    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    4.5628    2.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    5.0036    4.2593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6655    5.0798    4.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    3.1567    2.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3496    3.1666    2.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8517    4.0396    1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    1.7537    2.3041 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4707    1.2045    0.9317 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0818   -0.1854    0.6030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8725   -1.1730    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.1600    0.3186 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8525   -1.3611   -0.6069 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4710   -1.8918   -1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5287   -2.4902   -2.5178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1646   -2.9956   -3.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -3.6069   -2.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3535   -4.8149   -1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -5.2274   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -6.4937   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0672    1.2347    0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9041    2.2790    1.5480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3806    1.9945    1.8711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5795    1.1447    3.1252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0046    0.6827    3.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    1.0760    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1457   -0.2550    4.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    6.3475    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    5.0713    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    5.9884    4.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613    4.2880    4.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    5.4474    5.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9794    1.7759    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1788   -2.1969    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -1.2173    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -0.8737    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    0.7649   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -0.2225    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -2.1455   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.0404   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -2.7193   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -1.6966   -3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -3.6504   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -3.5545   -3.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -2.1680   -3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -3.2086   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -3.9126   -3.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929   -4.6803    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -7.9992    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -6.7305    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -7.9693    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -7.5971   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.2515   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -0.0501   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    0.6881   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721   -1.0494   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -2.0505   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    0.1201   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3409    1.7209    4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    0.2642    3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -0.4657    4.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0  0  0  0
 14 13  1  0  0  0  0
 30 28  1  0  0  0  0
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  9 10  1  0  0  0  0
  5  2  1  0  0  0  0
  2  1  2  3  0  0  0
 28 29  1  6  0  0  0
 30 31  1  6  0  0  0
  9 46  1  6  0  0  0
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  5  6  1  0  0  0  0
 14 54  1  1  0  0  0
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 15 16  1  0  0  0  0
  3  4  1  0  0  0  0
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 24 10  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28  9  1  0  0  0  0
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  6  7  1  0  0  0  0
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 12 13  1  0  0  0  0
 14 24  1  0  0  0  0
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 18 23  1  0  0  0  0
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  4 40  1  0  0  0  0
 15 55  1  6  0  0  0
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  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
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M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -2.1788    5.3648    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    4.5628    2.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    5.0036    4.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    5.0798    4.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    3.1567    2.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3496    3.1666    2.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8517    4.0396    1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    1.7537    2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    1.2045    0.9317 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0818   -0.1854    0.6030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8725   -1.1730    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.1600    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -1.3611   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -1.8918   -1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5287   -2.4902   -2.5178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1646   -2.9956   -3.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8136   -5.2274   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9730    1.0760    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0870    5.0713    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6440   -3.9126   -3.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2674   -7.9992    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -6.7305    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -7.9693    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -7.5971   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.2515   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -0.0501   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    0.6881   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721   -1.0494   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -2.0505   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    0.1201   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -0.6276    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    2.4084   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    3.2685   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    1.5110    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    2.9451    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    1.7209    4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    0.2642    3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -0.4657    4.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 14 13  1  0
 30 28  1  0
 32 31  1  0
  9  8  1  0
  3  2  1  0
 14 15  1  0
  9 10  1  0
  5  2  1  0
  2  1  2  3
 28 29  1  6
 30 31  1  6
  9 46  1  6
 30  5  1  0
 10 11  1  1
  5  6  1  0
 14 54  1  1
  6  8  1  0
 15 16  1  0
  3  4  1  0
 15 17  1  0
 17 18  1  0
 24 10  1  0
 32 33  1  0
 33 34  2  0
 28  9  1  0
 33 35  1  0
 28 27  1  0
  6  7  1  0
 19 18  2  0
 10 12  1  0
 12 13  1  0
 14 24  1  0
 24 26  1  0
 24 25  1  6
 18 23  1  0
 23 22  1  0
 22 20  2  0
 20 19  1  0
 26 27  1  0
 20 21  1  0
  4 40  1  0
 15 55  1  6
 32 77  1  0
 32 78  1  0
  3 38  1  0
  3 39  1  0
 31 75  1  0
 31 76  1  0
  5 41  1  1
  6 42  1  1
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 12 50  1  0
 12 51  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 29 73  1  0
 29 74  1  0
 13 52  1  0
 13 53  1  0
  8 44  1  0
  8 45  1  0
  1 36  1  0
  1 37  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 35 79  1  0
  7 43  1  0
 19 61  1  0
 22 65  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
M  END


  Mrv1652306212100233D          

 79 83  0  0  0  0            999 V2000
   -2.1788    5.3648    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    4.5628    2.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    5.0036    4.2593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6655    5.0798    4.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    3.1567    2.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3496    3.1666    2.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8517    4.0396    1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    1.7537    2.3041 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4707    1.2045    0.9317 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0818   -0.1854    0.6030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8725   -1.1730    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.1600    0.3186 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8525   -1.3611   -0.6069 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4710   -1.8918   -1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5287   -2.4902   -2.5178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1646   -2.9956   -3.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -3.6069   -2.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3535   -4.8149   -1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -5.2274   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -6.4937   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -7.3438    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -6.7677   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -5.7618   -2.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -0.6888   -0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6326    0.3587   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -1.0313   -0.5950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7422   -0.0797    0.3312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0672    1.2347    0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5977    2.4964    0.0853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9041    2.2790    1.5480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3806    1.9945    1.8711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5795    1.1447    3.1252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0046    0.6827    3.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    1.0760    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1457   -0.2550    4.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    6.3475    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    5.0713    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    5.9884    4.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613    4.2880    4.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    5.4474    5.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    2.6129    3.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    3.5268    3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    4.9298    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    1.1111    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    1.7759    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    1.9020    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -2.1969    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -1.2173    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -0.8737    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    0.7649   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -0.2225    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -2.1455   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.0404   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -2.7193   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -1.6966   -3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -3.6504   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -3.5545   -3.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -2.1680   -3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -3.2086   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -3.9126   -3.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929   -4.6803    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -7.9992    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -6.7305    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -7.9693    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -7.5971   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.2515   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -0.0501   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    0.6881   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721   -1.0494   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -2.0505   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    0.1201   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -0.6276    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    2.4084   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    3.2685   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    1.5110    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    2.9451    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    1.7209    4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    0.2642    3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -0.4657    4.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0  0  0  0
 14 13  1  0  0  0  0
 30 28  1  0  0  0  0
 32 31  1  0  0  0  0
  9  8  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  1  0  0  0  0
  9 10  1  0  0  0  0
  5  2  1  0  0  0  0
  2  1  2  3  0  0  0
 28 29  1  6  0  0  0
 30 31  1  6  0  0  0
  9 46  1  6  0  0  0
 30  5  1  0  0  0  0
 10 11  1  1  0  0  0
  5  6  1  0  0  0  0
 14 54  1  1  0  0  0
  6  8  1  0  0  0  0
 15 16  1  0  0  0  0
  3  4  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 24 10  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28  9  1  0  0  0  0
 33 35  1  0  0  0  0
 28 27  1  0  0  0  0
  6  7  1  0  0  0  0
 19 18  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  1  6  0  0  0
 18 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 20  2  0  0  0  0
 20 19  1  0  0  0  0
 26 27  1  0  0  0  0
 20 21  1  0  0  0  0
  4 40  1  0  0  0  0
 15 55  1  6  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
  5 41  1  1  0  0  0
  6 42  1  1  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 35 79  1  0  0  0  0
  7 43  1  0  0  0  0
 19 61  1  0  0  0  0
 22 65  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[C@]11C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]([H])(O[H])[C@@]2([H])C(=C([H])[H])C([H])([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C(=C([H])O1)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-18-12-21(35-16-18)13-19(2)22-6-8-28(5)24-14-23(32)26(20(3)15-31)30(9-7-25(33)34)17-29(24,30)11-10-27(22,28)4/h12,16,19,22-24,26,31-32H,3,6-11,13-15,17H2,1-2,4-5H3,(H,33,34)/t19-,22-,23-,24+,26-,27-,28+,29+,30-/m1/s1

> <INCHI_KEY>
GYDNSDHLEFITDV-CLSQVANDSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.89293910989967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,4R,5R,8S,9S,11R,12R,13R)-11-hydroxy-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.465716300333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.680208161258584

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.65090571251923

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7171271099176324

> <JCHEM_POLAR_SURFACE_AREA>
90.9

> <JCHEM_REFRACTIVITY>
135.73540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,4R,5R,8S,9S,11R,12R,13R)-11-hydroxy-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -2.1788    5.3648    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    4.5628    2.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    5.0036    4.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    5.0798    4.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    3.1567    2.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3496    3.1666    2.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8517    4.0396    1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    1.7537    2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    1.2045    0.9317 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0818   -0.1854    0.6030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8725   -1.1730    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.1600    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -1.3611   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -1.8918   -1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5287   -2.4902   -2.5178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1646   -2.9956   -3.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -3.6069   -2.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -4.8149   -1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -5.2274   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -6.4937   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -7.3438    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -6.7677   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -5.7618   -2.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -0.6888   -0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6326    0.3587   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -1.0313   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -0.0797    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5977    2.4964    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    2.2790    1.5480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3806    1.9945    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    1.1447    3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    0.6827    3.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    1.0760    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1457   -0.2550    4.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4197    5.9884    4.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613    4.2880    4.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    5.4474    5.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    2.6129    3.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    3.5268    3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    4.9298    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    1.1111    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    1.7759    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    1.9020    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -2.1969    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -1.2173    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -0.8737    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    0.7649   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -0.2225    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -2.1455   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.0404   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -2.7193   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -1.6966   -3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -3.6504   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -3.5545   -3.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -2.1680   -3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -3.2086   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -3.9126   -3.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929   -4.6803    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -7.9992    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -6.7305    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -7.9693    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -7.5971   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.2515   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -0.0501   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    0.6881   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721   -1.0494   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -2.0505   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    0.1201   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -0.6276    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    2.4084   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    3.2685   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    1.5110    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    2.9451    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    1.7209    4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    0.2642    3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -0.4657    4.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 14 13  1  0
 30 28  1  0
 32 31  1  0
  9  8  1  0
  3  2  1  0
 14 15  1  0
  9 10  1  0
  5  2  1  0
  2  1  2  3
 28 29  1  6
 30 31  1  6
  9 46  1  6
 30  5  1  0
 10 11  1  1
  5  6  1  0
 14 54  1  1
  6  8  1  0
 15 16  1  0
  3  4  1  0
 15 17  1  0
 17 18  1  0
 24 10  1  0
 32 33  1  0
 33 34  2  0
 28  9  1  0
 33 35  1  0
 28 27  1  0
  6  7  1  0
 19 18  2  0
 10 12  1  0
 12 13  1  0
 14 24  1  0
 24 26  1  0
 24 25  1  6
 18 23  1  0
 23 22  1  0
 22 20  2  0
 20 19  1  0
 26 27  1  0
 20 21  1  0
  4 40  1  0
 15 55  1  6
 32 77  1  0
 32 78  1  0
  3 38  1  0
  3 39  1  0
 31 75  1  0
 31 76  1  0
  5 41  1  1
  6 42  1  1
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 12 50  1  0
 12 51  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 29 73  1  0
 29 74  1  0
 13 52  1  0
 13 53  1  0
  8 44  1  0
  8 45  1  0
  1 36  1  0
  1 37  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 35 79  1  0
  7 43  1  0
 19 61  1  0
 22 65  1  0
 21 62  1  0
 21 63  1  0
 21 64  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      -2.179   5.365   1.823  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.783   4.563   2.829  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.946   5.004   4.259  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.666   5.080   4.861  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.199   3.157   2.622  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.350   3.167   2.533  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.852   4.040   1.519  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.884   1.754   2.304  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.471   1.204   0.932  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.082  -0.185   0.603  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.873  -1.173   1.794  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.596  -0.160   0.319  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.853  -1.361  -0.607  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.471  -1.892  -1.082  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.529  -2.490  -2.518  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.165  -2.996  -3.005  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.596  -3.607  -2.669  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.353  -4.815  -1.834  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.814  -5.227  -0.601  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.219  -6.494  -0.344  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.400  -7.344   0.855  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.448  -6.768  -1.454  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.528  -5.762  -2.360  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.520  -0.689  -0.775  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.633   0.359  -1.925  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.963  -1.031  -0.595  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.742  -0.080   0.331  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.067   1.235   0.741  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.598   2.496   0.085  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.904   2.279   1.548  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.381   1.994   1.871  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.579   1.145   3.125  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.005   0.683   3.251  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.973   1.076   2.625  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.146  -0.255   4.210  0.00  0.00           O+0
HETATM   36  H   UNK     0      -2.602   6.348   2.008  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.087   5.071   0.783  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.420   5.988   4.332  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.561   4.288   4.814  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.797   5.447   5.752  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.396   2.613   3.557  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.768   3.527   3.479  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.532   4.930   1.750  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.521   1.111   3.114  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.979   1.776   2.362  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.894   1.902   0.196  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.179  -2.197   1.565  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.162  -1.217   2.136  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.477  -0.874   2.658  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.893   0.765  -0.190  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.207  -0.223   1.226  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.397  -2.146  -0.071  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.480  -1.040  -1.446  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.183  -2.719  -0.423  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.842  -1.697  -3.209  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.311  -3.650  -2.268  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.266  -3.555  -3.942  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.517  -2.168  -3.212  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.591  -3.209  -2.438  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.644  -3.913  -3.723  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.493  -4.680   0.037  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.267  -7.999   0.728  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.560  -6.731   1.748  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.519  -7.969   1.030  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.815  -7.597  -1.737  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.030   1.252  -1.746  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.268  -0.050  -2.872  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.662   0.688  -2.095  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.472  -1.049  -1.566  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.074  -2.050  -0.202  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.703   0.120  -0.158  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.003  -0.628   1.243  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.402   2.408  -0.640  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.891   3.268  -0.201  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.873   1.511   1.019  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.914   2.945   1.993  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.341   1.721   4.025  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.931   0.264   3.096  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.103  -0.466   4.196  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    3    5    1                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3   40                                                       
CONECT    5    2   30    6   41                                             
CONECT    6    5    8    7   42                                             
CONECT    7    6   43                                                       
CONECT    8    9    6   44   45                                             
CONECT    9    8   10   46   28                                             
CONECT   10    9   11   24   12                                             
CONECT   11   10   47   48   49                                             
CONECT   12   10   13   50   51                                             
CONECT   13   14   12   52   53                                             
CONECT   14   13   15   54   24                                             
CONECT   15   14   16   17   55                                             
CONECT   16   15   56   57   58                                             
CONECT   17   15   18   59   60                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20   61                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   62   63   64                                             
CONECT   22   23   20   65                                                  
CONECT   23   18   22                                                       
CONECT   24   10   14   26   25                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   27   69   70                                             
CONECT   27   28   26   71   72                                             
CONECT   28   30   29    9   27                                             
CONECT   29   30   28   73   74                                             
CONECT   30   29   28   31    5                                             
CONECT   31   32   30   75   76                                             
CONECT   32   31   33   77   78                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   79                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   35                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
   -2.1788    5.3648    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    4.5628    2.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    5.0036    4.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    5.0798    4.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    3.1567    2.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3496    3.1666    2.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8517    4.0396    1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    1.7537    2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    1.2045    0.9317 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0818   -0.1854    0.6030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8725   -1.1730    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.1600    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -1.3611   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -1.8918   -1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5287   -2.4902   -2.5178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1646   -2.9956   -3.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -3.6069   -2.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8136   -5.2274   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2655   -3.5545   -3.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5599   -6.7305    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -7.9693    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -7.5971   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.2515   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -0.0501   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    0.6881   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9144    2.9451    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    1.7209    4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    0.2642    3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -0.4657    4.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
3-[(1S,4R,5R,8S,9S,11R,12R,13R)-11-Hydroxy-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]tetracyclo[7.5.0.0,.0,]tetradecan-13-yl]propanoate	Generator

Chemical Formula

C₃₀H₄₄O₅

Average Mass

484.6770 Da

Monoisotopic Mass

484.31887 Da

IUPAC Name

3-[(1S,4R,5R,8S,9S,11R,12R,13R)-11-hydroxy-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

Traditional Name

3-[(1S,4R,5R,8S,9S,11R,12R,13R)-11-hydroxy-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[C@]11C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]([H])(O[H])[C@@]2([H])C(=C([H])[H])C([H])([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C(=C([H])O1)C([H])([H])[H]

InChI Identifier

InChI=1S/C30H44O5/c1-18-12-21(35-16-18)13-19(2)22-6-8-28(5)24-14-23(32)26(20(3)15-31)30(9-7-25(33)34)17-29(24,30)11-10-27(22,28)4/h12,16,19,22-24,26,31-32H,3,6-11,13-15,17H2,1-2,4-5H3,(H,33,34)/t19-,22-,23-,24+,26-,27-,28+,29+,30-/m1/s1

InChI Key

GYDNSDHLEFITDV-CLSQVANDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Gardenia obtusifolia	JEOL database	Nuanyai, T., et al, Chem. Pharm. Bull. 59, 385 (2011).

Chemical Taxonomy

Classification

Not classified

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	4.4	ALOGPS
logP	4.47	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.74 m³·mol⁻¹	ChemAxon
Polarizability	55.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51040599

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Nuanyai, T., et al. (2011). Nuanyai, T., et al, Chem. Pharm. Bull. 59, 385 (2011).. Chem. Pharm. Bull..

Showing NP-Card for gardenoin G (NP0040144)

MOL for NP0040144 (gardenoin G)

3D MOL for NP0040144 (gardenoin G)

3D SDF for NP0040144 (gardenoin G)

3D-SDF for NP0040144 (gardenoin G)

PDB for NP0040144 (gardenoin G)

3D PDB for NP0040144 (gardenoin G)

SMILES for NP0040144 (gardenoin G)

INCHI for NP0040144 (gardenoin G)

Structure for NP0040144 (gardenoin G)

3D Structure for NP0040144 (gardenoin G)