NP-MRD: Showing NP-Card for (1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid (NP0162040)

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Record Information

Version

2.0

Created at

2022-09-02 20:22:12 UTC

Updated at

2022-09-02 20:22:12 UTC

NP-MRD ID

NP0162040

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid

Description

UNCARINIC ACID C, also known as uncarinate C, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid is found in Uncaria rhynchophylla. (1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid was first documented in 2010 (PMID: 20933226). Based on a literature review a small amount of articles have been published on UNCARINIC ACID C (PMID: 27700077) (PMID: 21499439) (PMID: 20585989).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222222D          

 46 51  0  0  1  0            999 V2000
    3.1895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
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 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  1  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  6  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    8.7716    1.4973   -2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    0.2996   -1.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812   -0.3780   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2668   -0.5568   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -0.0065   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -0.5530   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    0.0732   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.1348   -1.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.5243   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3681    3.8488   -0.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4720    4.8291    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    2.7139    0.7578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8770    1.4748    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    1.6280   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.5276   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -0.7499   -0.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7136   -1.6817   -0.1936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7858   -1.1909    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -1.7530   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877   -2.8641   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -4.1887   -1.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9078   -5.0588   -1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -4.1749    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 14 15  1  1
 15 17  1  0
 15 16  2  0
  5 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 25 11  1  0
 41 28  1  0
 41 11  1  0
 24 14  1  0
 38 29  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  6 51  1  0
  7 52  1  0
 10 53  1  0
 10 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  1
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  6
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  1
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  6
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  6
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 42 97  1  0
 42 98  1  0
 42 99  1  0
 17 59  1  0
 43100  1  0
 44101  1  0
 46102  1  0
M  END


  Mrv1652309022222222D          

 46 51  0  0  1  0            999 V2000
    3.1895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  1  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  6  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)C[C@@]23CC[C@]4(CC[C@@H](C)[C@H](C)[C@H]4C2=CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]32C)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O6/c1-24-14-19-39(35(44)45)20-21-40(23-27(41)10-8-26-9-12-29(42)30(22-26)46-7)28(34(39)25(24)2)11-13-32-37(5)17-16-33(43)36(3,4)31(37)15-18-38(32,40)6/h8-12,22,24-25,31-34,42-43H,13-21,23H2,1-7H3,(H,44,45)/b10-8+/t24-,25+,31+,32-,33+,34+,37+,38-,39+,40+/m1/s1

> <INCHI_KEY>
CEDIUSJLGQLBRO-ARAGGUTRSA-N

> <FORMULA>
C40H56O6

> <MOLECULAR_WEIGHT>
632.882

> <EXACT_MASS>
632.407689523

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.51791213845753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-6a-[(3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
7.933953219333333

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.510847107998973

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.572424671098808

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350456984395417

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
182.3758

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-6a-[(3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.954  14.107   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.724  12.773   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.954  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.954   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.264   4.771   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.114  -1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.831   3.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.414   8.772   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.644  10.106   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.414  11.439   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.644  12.773   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   25   41                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   24                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   14   25                                                  
CONECT   25   24   11   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30   31   38                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   29   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   28   11   42                                             
CONECT   42   41                                                            
CONECT   43    5   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    3   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
UNCARINate C	Generator

Chemical Formula

C₄₀H₅₆O₆

Average Mass

632.8820 Da

Monoisotopic Mass

632.40769 Da

IUPAC Name

(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-6a-[(3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-6a-[(3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)C[C@@]23CC[C@]4(CC[C@@H](C)[C@H](C)[C@H]4C2=CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]32C)C(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C40H56O6/c1-24-14-19-39(35(44)45)20-21-40(23-27(41)10-8-26-9-12-29(42)30(22-26)46-7)28(34(39)25(24)2)11-13-32-37(5)17-16-33(43)36(3,4)31(37)15-18-38(32,40)6/h8-12,22,24-25,31-34,42-43H,13-21,23H2,1-7H3,(H,44,45)/b10-8+/t24-,25+,31+,32-,33+,34+,37+,38-,39+,40+/m1/s1

InChI Key

CEDIUSJLGQLBRO-ARAGGUTRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Uncaria rhynchophylla	LOTUS Database	35616633

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
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Anisole
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Cyclic alcohol
Ketone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Carbonyl group
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.3	ALOGPS
logP	7.93	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	182.38 m³·mol⁻¹	ChemAxon
Polarizability	73.52 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047118

Chemspider ID

24686828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44583694

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yoshioka T, Murakami K, Ido K, Hanaki M, Yamaguchi K, Midorikawa S, Taniwaki S, Gunji H, Irie K: Semisynthesis and Structure-Activity Studies of Uncarinic Acid C Isolated from Uncaria rhynchophylla as a Specific Inhibitor of the Nucleation Phase in Amyloid beta42 Aggregation. J Nat Prod. 2016 Oct 28;79(10):2521-2529. doi: 10.1021/acs.jnatprod.6b00392. Epub 2016 Oct 4. [PubMed:27700077 ]
Kim KS, Pham TN, Jin CJ, Umeyama A, Shoji N, Hashimoto T, Lee JJ, Takei M: Uncarinic Acid C Isolated from Uncaria rhynchophylla Induces Differentiation of Th1-Promoting Dendritic Cells Through TLR4 Signaling. Biomark Insights. 2011 Feb 28;6:27-38. doi: 10.4137/BMI.S6441. [PubMed:21499439 ]
Bae WK, Umeyama A, Chung IJ, Lee JJ, Takei M: Uncarinic acid C plus IFN-gamma generates monocyte-derived dendritic cells and induces a potent Th1 polarization with capacity to migrate. Cell Immunol. 2010;266(1):104-10. doi: 10.1016/j.cellimm.2010.09.004. Epub 2010 Sep 18. [PubMed:20933226 ]
Umeyama A, Yahisa Y, Okada M, Okayama E, Uda A, Shoji N, Lee JJ, Takei M, Hashimoto T: Triterpene esters from Uncaria rhynchophylla drive potent IL-12-dependent Th1 polarization. J Nat Med. 2010 Oct;64(4):506-9. doi: 10.1007/s11418-010-0438-1. Epub 2010 Jun 29. [PubMed:20585989 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid (NP0162040)

MOL for NP0162040 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D MOL for NP0162040 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D SDF for NP0162040 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D-SDF for NP0162040 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

PDB for NP0162040 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D PDB for NP0162040 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

SMILES for NP0162040 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

INCHI for NP0162040 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

Structure for NP0162040 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D Structure for NP0162040 ((1s,2r,4as,6ar,6br,8ar,10s,12ar,12br,14bs)-10-hydroxy-6a-[(3e)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)