NP-MRD: Showing NP-Card for dorstenic acid A (NP0028384)

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Record Information

Version

2.0

Created at

2021-06-19 20:17:17 UTC

Updated at

2021-06-29 23:55:09 UTC

NP-MRD ID

NP0028384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dorstenic acid A

Provided By

JEOL Database JEOL Logo

Description

Dorstenic acid A is also known as dorstenate a. dorstenic acid A is found in Dorstenia brasiliensis. dorstenic acid A was first documented in 2002 (PMID: 12150794). Based on a literature review very few articles have been published on Dorstenic acid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122173D          

 83 86  0  0  0  0            999 V2000
   -2.0271   -6.4519    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -5.2129   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -4.7499   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -4.2215    0.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2290   -4.9480    0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -3.6932   -1.2980 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9161   -2.6462   -1.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3690   -1.4671   -0.2547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1146   -1.9456    1.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0126   -2.5560    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -0.7308    1.9769 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0700    0.5998    1.8599 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4054    1.0062    0.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9630    1.2578   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.2882    0.3584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8442    3.5529    1.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8196    4.6225    0.5713 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6497    3.9695   -0.5752 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1713    5.0228   -1.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9638    4.4028   -2.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    6.0572   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    2.8005   -1.0522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5977    3.3757   -1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.6466   -1.8077 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6539    0.2906   -1.7240 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2589   -0.1621   -0.2736 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6192   -0.4442    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -3.0373    0.9441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8879   -3.5545    2.2865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4119   -3.6904    2.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1010   -2.3589    2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -1.8823    1.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -1.6816    3.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -7.1213   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8767   -5.4233   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9427   -3.2370   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -4.5228   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2320   -2.3097   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.1847   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7719   -3.0872    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7394   -0.5647    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1867    3.8403    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3146    3.8391   -3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    5.1786   -3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    3.7352   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    6.6136   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    5.5765   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    6.7915   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    4.0315   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    3.9582   -2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.6007   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    1.5200   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    1.8922   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -0.4589   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    0.3293   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7742   -4.3200    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 26  1  0  0  0  0
 31 32  2  0  0  0  0
 13 12  1  0  0  0  0
  2  1  2  3  0  0  0
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 28  9  1  0  0  0  0
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  9 10  1  1  0  0  0
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  4  6  1  0  0  0  0
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M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -2.0271   -6.4519    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -5.2129   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -4.7499   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -4.2215    0.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2290   -4.9480    0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -3.6932   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -2.6462   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.4671   -0.2547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1146   -1.9456    1.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0126   -2.5560    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -0.7308    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    0.5998    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.0062    0.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0146    3.9582   -2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.6007   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    1.5200   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    1.8922   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -0.4589   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    0.3293   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.3749    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.5038    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.3297    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -2.5028    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -2.8938    3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -4.5274    2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -4.1776    3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -4.3200    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -0.8438    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 26  1  0
 31 32  2  0
 13 12  1  0
  2  1  2  3
 12 11  1  0
  2  3  1  0
 28  9  1  0
  4  5  1  1
  9 10  1  1
 13 26  1  0
 28 29  1  0
  4  6  1  0
  4  2  1  0
  6  7  1  0
 13 15  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 15 22  1  0
 29 30  1  0
  8  7  1  0
 13 14  1  6
  9  8  1  0
 26 27  1  1
 22 18  1  0
 18 17  1  0
 17 16  1  0
 15 16  1  0
 28  4  1  0
 18 19  1  0
 30 31  1  0
 22 23  1  6
  9 11  1  0
 19 20  1  0
 31 33  1  0
 19 21  1  0
 28 78  1  6
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
 12 50  1  0
 12 51  1  0
 11 48  1  0
 11 49  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 33 83  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 25 73  1  0
 25 74  1  0
 24 71  1  0
 24 72  1  0
 15 55  1  1
 18 60  1  1
 17 58  1  0
 17 59  1  0
 16 56  1  0
 16 57  1  0
 19 61  1  6
 23 68  1  0
 23 69  1  0
 23 70  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
M  END


  Mrv1652306192122173D          

 83 86  0  0  0  0            999 V2000
   -2.0271   -6.4519    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -5.2129   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -4.7499   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -4.2215    0.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2290   -4.9480    0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -3.6932   -1.2980 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9161   -2.6462   -1.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3690   -1.4671   -0.2547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1146   -1.9456    1.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0126   -2.5560    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -0.7308    1.9769 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0700    0.5998    1.8599 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4054    1.0062    0.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9630    1.2578   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.2882    0.3584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8442    3.5529    1.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8196    4.6225    0.5713 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6497    3.9695   -0.5752 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1713    5.0228   -1.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9638    4.4028   -2.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    6.0572   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    2.8005   -1.0522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5977    3.3757   -1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.6466   -1.8077 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6539    0.2906   -1.7240 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2589   -0.1621   -0.2736 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6192   -0.4442    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -3.0373    0.9441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8879   -3.5545    2.2865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4119   -3.6904    2.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1010   -2.3589    2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -1.8823    1.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -1.6816    3.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -7.1213   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -6.8294    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -5.4233   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -3.7572   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -4.7145   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -5.6490    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -3.2370   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -4.5228   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -3.1057   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -2.3097   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.1847   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -3.2655    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -3.0872    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -1.8009    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -0.5647    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -0.9696    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.5490    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    1.3814    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.2169   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    2.2231   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244    0.5155   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    2.0094    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    3.8403    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    3.4444    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    4.9629    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    5.4925    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383    3.5140   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    5.5754   -2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    3.8391   -3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    5.1786   -3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    3.7352   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    6.6136   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    5.5765   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    6.7915   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    4.0315   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    3.9582   -2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.6007   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    1.5200   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    1.8922   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -0.4589   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    0.3293   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.3749    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.5038    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.3297    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -2.5028    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -2.8938    3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -4.5274    2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -4.1776    3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -4.3200    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -0.8438    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 26  1  0  0  0  0
 31 32  2  0  0  0  0
 13 12  1  0  0  0  0
  2  1  2  3  0  0  0
 12 11  1  0  0  0  0
  2  3  1  0  0  0  0
 28  9  1  0  0  0  0
  4  5  1  1  0  0  0
  9 10  1  1  0  0  0
 13 26  1  0  0  0  0
 28 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  2  1  0  0  0  0
  6  7  1  0  0  0  0
 13 15  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 15 22  1  0  0  0  0
 29 30  1  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  6  0  0  0
  9  8  1  0  0  0  0
 26 27  1  1  0  0  0
 22 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 15 16  1  0  0  0  0
 28  4  1  0  0  0  0
 18 19  1  0  0  0  0
 30 31  1  0  0  0  0
 22 23  1  6  0  0  0
  9 11  1  0  0  0  0
 19 20  1  0  0  0  0
 31 33  1  0  0  0  0
 19 21  1  0  0  0  0
 28 78  1  6  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  6  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 33 83  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  5 39  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 15 55  1  1  0  0  0
 18 60  1  1  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 19 61  1  6  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])[C@@](O[H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-19(2)21-9-10-22-26(21,5)15-17-29(8)23-13-14-30(33,20(3)4)24(11-12-25(31)32)27(23,6)16-18-28(22,29)7/h19,21-24,33H,3,9-18H2,1-2,4-8H3,(H,31,32)/t21-,22-,23+,24+,26-,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
SIOVBNIZEHKFNA-PTBUCUQJSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.429432946390435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2S,5R,6S,7R,10S,11R,14R,15R)-5-hydroxy-1,7,10,15-tetramethyl-5-(prop-1-en-2-yl)-14-(propan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl]propanoic acid

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
6.885517195666667

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.787241619923645

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2617682259720463

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
134.43740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2S,5R,6S,7R,10S,11R,14R,15R)-5-hydroxy-14-isopropyl-1,7,10,15-tetramethyl-5-(prop-1-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -2.0271   -6.4519    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -5.2129   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -4.7499   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -4.2215    0.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2290   -4.9480    0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -3.6932   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -2.6462   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.4671   -0.2547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1146   -1.9456    1.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0126   -2.5560    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -0.7308    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    0.5998    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.0062    0.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9630    1.2578   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.2882    0.3584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8442    3.5529    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    4.6225    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    3.9695   -0.5752 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1713    5.0228   -1.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9638    4.4028   -2.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    6.0572   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    2.8005   -1.0522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5977    3.3757   -1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.6466   -1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.2906   -1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -0.1621   -0.2736 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6192   -0.4442    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -3.0373    0.9441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8879   -3.5545    2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -3.6904    2.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010   -2.3589    2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -1.8823    1.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -1.6816    3.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -7.1213   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -6.8294    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -5.4233   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -3.7572   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -4.7145   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -5.6490    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -3.2370   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -4.5228   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -3.1057   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -2.3097   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.1847   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -3.2655    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -3.0872    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -1.8009    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -0.5647    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -0.9696    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.5490    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    1.3814    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.2169   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    2.2231   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244    0.5155   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    2.0094    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    3.8403    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    3.4444    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    4.9629    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    5.4925    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383    3.5140   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    5.5754   -2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    3.8391   -3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    5.1786   -3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    3.7352   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    6.6136   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    5.5765   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    6.7915   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    4.0315   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    3.9582   -2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.6007   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    1.5200   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    1.8922   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -0.4589   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    0.3293   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.3749    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.5038    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.3297    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -2.5028    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -2.8938    3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -4.5274    2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -4.1776    3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -4.3200    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -0.8438    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 26  1  0
 31 32  2  0
 13 12  1  0
  2  1  2  3
 12 11  1  0
  2  3  1  0
 28  9  1  0
  4  5  1  1
  9 10  1  1
 13 26  1  0
 28 29  1  0
  4  6  1  0
  4  2  1  0
  6  7  1  0
 13 15  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 15 22  1  0
 29 30  1  0
  8  7  1  0
 13 14  1  6
  9  8  1  0
 26 27  1  1
 22 18  1  0
 18 17  1  0
 17 16  1  0
 15 16  1  0
 28  4  1  0
 18 19  1  0
 30 31  1  0
 22 23  1  6
  9 11  1  0
 19 20  1  0
 31 33  1  0
 19 21  1  0
 28 78  1  6
  6 40  1  0
  6 41  1  0
  7 42  1  0
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  8 44  1  6
 12 50  1  0
 12 51  1  0
 11 48  1  0
 11 49  1  0
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 29 80  1  0
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 14 52  1  0
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 14 54  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 33 83  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
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  3 38  1  0
  5 39  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 25 73  1  0
 25 74  1  0
 24 71  1  0
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 15 55  1  1
 18 60  1  1
 17 58  1  0
 17 59  1  0
 16 56  1  0
 16 57  1  0
 19 61  1  6
 23 68  1  0
 23 69  1  0
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 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.027  -6.452   0.201  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.938  -5.213  -0.323  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.012  -4.750  -1.280  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.804  -4.221   0.009  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.229  -4.948   0.691  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.176  -3.693  -1.298  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.916  -2.646  -1.081  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.369  -1.467  -0.255  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.115  -1.946   1.180  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.013  -2.556   2.059  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.699  -0.731   1.977  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.070   0.600   1.860  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.405   1.006   0.401  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.963   1.258  -0.302  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.281   2.288   0.358  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.844   3.553   1.091  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.820   4.622   0.571  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.650   3.970  -0.575  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.171   5.023  -1.587  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.964   4.403  -2.739  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.066   6.057  -0.885  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.718   2.801  -1.052  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.598   3.376  -1.952  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.408   1.647  -1.808  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.654   0.291  -1.724  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.259  -0.162  -0.274  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.619  -0.444   0.438  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.269  -3.037   0.944  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.888  -3.555   2.287  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.412  -3.690   2.280  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.101  -2.359   2.187  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.616  -1.882   1.189  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.094  -1.682   3.350  0.00  0.00           O+0
HETATM   34  H   UNK     0      -2.844  -7.121  -0.054  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.305  -6.829   0.919  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.877  -5.423  -1.280  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.382  -3.757  -1.009  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.628  -4.715  -2.304  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.528  -5.649   0.087  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.943  -3.237  -1.936  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.259  -4.523  -1.871  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.795  -3.106  -0.622  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.232  -2.310  -2.073  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.546  -1.185  -0.795  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.622  -3.265   2.795  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.772  -3.087   1.483  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.527  -1.801   2.659  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.739  -0.565   1.677  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.757  -0.970   3.046  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.978   0.549   2.469  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.542   1.381   2.329  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.903   1.217  -1.387  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.391   2.223  -0.017  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.724   0.516  -0.052  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.202   2.009   0.894  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.187   3.840   0.866  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.925   3.444   2.177  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.481   4.963   1.376  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.254   5.492   0.218  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.538   3.514  -0.111  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.325   5.575  -2.013  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.315   3.839  -3.412  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.442   5.179  -3.347  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.749   3.735  -2.369  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.514   6.614  -0.121  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.925   5.577  -0.404  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.449   6.792  -1.602  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.091   4.032  -1.413  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.015   3.958  -2.780  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.010   2.601  -2.444  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.432   1.520  -1.439  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.518   1.892  -2.870  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.311  -0.459  -2.182  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.767   0.329  -2.365  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.070  -1.375   0.079  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.542  -0.504   1.520  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.370   0.330   0.261  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.060  -2.503   0.401  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.630  -2.894   3.119  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.457  -4.527   2.550  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.747  -4.178   3.203  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.774  -4.320   1.464  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.558  -0.844   3.141  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    5    6    2   28                                             
CONECT    5    4   39                                                       
CONECT    6    4    7   40   41                                             
CONECT    7    6    8   42   43                                             
CONECT    8   26    7    9   44                                             
CONECT    9   28   10    8   11                                             
CONECT   10    9   45   46   47                                             
CONECT   11   12    9   48   49                                             
CONECT   12   13   11   50   51                                             
CONECT   13   12   26   15   14                                             
CONECT   14   13   52   53   54                                             
CONECT   15   13   22   16   55                                             
CONECT   16   17   15   56   57                                             
CONECT   17   18   16   58   59                                             
CONECT   18   22   17   19   60                                             
CONECT   19   18   20   21   61                                             
CONECT   20   19   62   63   64                                             
CONECT   21   19   65   66   67                                             
CONECT   22   24   15   18   23                                             
CONECT   23   22   68   69   70                                             
CONECT   24   25   22   71   72                                             
CONECT   25   26   24   73   74                                             
CONECT   26    8   13   25   27                                             
CONECT   27   26   75   76   77                                             
CONECT   28    9   29    4   78                                             
CONECT   29   28   30   79   80                                             
CONECT   30   29   31   81   82                                             
CONECT   31   32   30   33                                                  
CONECT   32   31                                                            
CONECT   33   31   83                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   33                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
Dorstenate a	Generator

Chemical Formula

C₃₀H₅₀O₃

Average Mass

458.7270 Da

Monoisotopic Mass

458.37600 Da

IUPAC Name

3-[(1R,2S,5R,6S,7R,10S,11R,14R,15R)-5-hydroxy-1,7,10,15-tetramethyl-5-(prop-1-en-2-yl)-14-(propan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl]propanoic acid

Traditional Name

3-[(1R,2S,5R,6S,7R,10S,11R,14R,15R)-5-hydroxy-14-isopropyl-1,7,10,15-tetramethyl-5-(prop-1-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])[C@@](O[H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H]

InChI Identifier

InChI=1S/C30H50O3/c1-19(2)21-9-10-22-26(21,5)15-17-29(8)23-13-14-30(33,20(3)4)24(11-12-25(31)32)27(23,6)16-18-28(22,29)7/h19,21-24,33H,3,9-18H2,1-2,4-8H3,(H,31,32)/t21-,22-,23+,24+,26-,27-,28+,29-,30+/m1/s1

InChI Key

SIOVBNIZEHKFNA-PTBUCUQJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dorstenia brasiliensis	JEOL database	Uchiyama, T., et al, Phytochemistry 60, 761 (2002)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Steroid acid
3-hydroxysteroid
3-alpha-hydroxysteroid
13-hydroxysteroid
Hydroxysteroid
Steroid
Carbocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.96	ALOGPS
logP	6.89	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-0.26	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.44 m³·mol⁻¹	ChemAxon
Polarizability	55.43 Å³	ChemAxon
Number of Rings	4	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

552330

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636572

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Uchiyama T, Hara S, Makino M, Fujimoto Y: seco-Adianane-type triterpenoids from Dorstenia brasiliensis (Moraceae). Phytochemistry. 2002 Aug;60(8):761-4. doi: 10.1016/s0031-9422(02)00180-2. [PubMed:12150794 ]
Uchiyama, T., et al. (2002). Uchiyama, T., et al, Phytochemistry 60, 761 (2002). Phytochem..

Showing NP-Card for dorstenic acid A (NP0028384)

MOL for NP0028384 (dorstenic acid A)

3D MOL for NP0028384 (dorstenic acid A)

3D SDF for NP0028384 (dorstenic acid A)

3D-SDF for NP0028384 (dorstenic acid A)

PDB for NP0028384 (dorstenic acid A)

3D PDB for NP0028384 (dorstenic acid A)

SMILES for NP0028384 (dorstenic acid A)

INCHI for NP0028384 (dorstenic acid A)

Structure for NP0028384 (dorstenic acid A)

3D Structure for NP0028384 (dorstenic acid A)