NP-MRD: Showing NP-Card for (1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (NP0325396)

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Record Information

Version

2.0

Created at

2022-09-12 06:07:20 UTC

Updated at

2022-09-12 06:07:20 UTC

NP-MRD ID

NP0325396

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Description

(1R,2R,5S,8R,9S,10S,13R,14R,16R,17R,19R)-16-hydroxy-17-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is found in Eucalyptus camaldulensis. Based on a literature review very few articles have been published on (1R,2R,5S,8R,9S,10S,13R,14R,16R,17R,19R)-16-hydroxy-17-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122208072D          

 47 52  0  0  1  0            999 V2000
    0.5233   -2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -3.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1855   -4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -5.0558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5685   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -6.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -5.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -5.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -5.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1149   -5.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -4.3603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7350   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -4.3853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -4.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3848   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -3.7023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4580   -2.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -4.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2611   -4.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -3.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7576   -3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1809   -2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0058   -2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4074   -3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323   -3.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9841   -3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3857   -4.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9623   -5.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0129   -5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -5.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -5.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6119   -5.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -4.3477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 30 38  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 18 45  1  0  0  0  0
 13 45  1  0  0  0  0
 45 46  1  6  0  0  0
 15 47  1  0  0  0  0
 47  4  1  1  0  0  0
  7 47  1  0  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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   -5.7817   -1.6238   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6813    0.7306    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4865    0.0270    0.8300 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7348    0.5395    1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736   -1.5137    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -1.7411    0.4346 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4078   -1.0083   -0.7032 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.5232   -2.0011   -2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8797   -1.8312   -2.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 36  1  0
 36 35  1  0
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 29 28  2  0
 28 26  1  0
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 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  1  0
 22 21  1  0
 21 19  1  0
 19 20  1  1
 19 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  1
 45 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 47  1  0
 47  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
  7  8  1  1
  8 10  1  0
  8  9  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 42 39  1  0
 39 40  1  0
 39 41  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 39 24  1  0
 18 19  1  0
 13 15  1  0
 13 45  1  0
  7 47  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 29 81  1  0
 28 80  1  0
 24 79  1  6
 22 77  1  1
 23 78  1  0
 21 75  1  0
 21 76  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
 42 95  1  6
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 46100  1  0
 46101  1  0
 46102  1  0
 18 71  1  6
 17 69  1  0
 17 70  1  0
 16 67  1  0
 16 68  1  0
 15 66  1  6
 47103  1  1
  4 53  1  1
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 10 58  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  1 48  1  0
  1 49  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 31 82  1  0
 32 83  1  0
 34 84  1  0
M  END


  Mrv1652309122208072D          

 47 52  0  0  1  0            999 V2000
    0.5233   -2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -3.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1855   -4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -5.0558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5685   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -6.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -5.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -5.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -5.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1149   -5.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -4.3603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7350   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -4.3853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -4.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3848   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -3.7023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4580   -2.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -4.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2611   -4.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -3.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9327   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7576   -3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1809   -2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0058   -2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4074   -3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323   -3.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9841   -3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3857   -4.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9623   -5.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592   -3.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -5.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -5.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6119   -5.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -4.3477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 30 38  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 18 45  1  0  0  0  0
 13 45  1  0  0  0  0
 45 46  1  6  0  0  0
 15 47  1  0  0  0  0
 47  4  1  1  0  0  0
  7 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325396

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@H]3[C@@H]5[C@@H](CC[C@@]5(CC[C@@]43C)C(O)=O)C(C)=C)C2(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O7/c1-23(2)25-15-18-40(35(44)45)20-19-38(6)26(33(25)40)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-24-9-12-27(41)29(21-24)46-8/h9-10,12,14,21,25-26,28,30-31,33-34,41-42H,1,11,13,15-20,22H2,2-8H3,(H,44,45)/b14-10+/t25-,26-,28+,30-,31+,33-,34-,37-,38+,39+,40-/m0/s1

> <INCHI_KEY>
PQXUHCMBUXUDTO-IKXKJFDXSA-N

> <FORMULA>
C40H56O7

> <MOLECULAR_WEIGHT>
648.881

> <EXACT_MASS>
648.402604143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.2093383032244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9S,10S,13R,14R,16R,17R,19R)-16-hydroxy-17-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <JCHEM_LOGP>
8.137489603666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.86772473595269

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748309145852763

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1748153004714714

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
181.99880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,9S,10S,13R,14R,16R,17R,19R)-16-hydroxy-17-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.977  -4.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.105  -5.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.577  -5.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.762  -6.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.346  -7.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.484  -9.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.985  -9.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.061 -10.670   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.666 -12.086   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.468 -10.485   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.735 -10.783   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.275 -10.806   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.065  -9.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.814 -10.830   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.315  -8.139   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.105  -6.817   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.645  -6.841   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.395  -8.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.935  -8.209   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.185  -6.864   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.725  -6.888   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.265  -6.911   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.055  -5.589   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.014  -8.256   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.554  -8.280   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.344  -6.958   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.595  -5.613   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.884  -6.981   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.674  -5.659   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.214  -5.683   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.004  -4.361   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.544  -4.384   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.294  -5.730   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      22.834  -5.753   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.504  -7.052   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.253  -8.397   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.463  -9.719   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.964  -7.028   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.224  -9.578   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.663 -10.127   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.934 -11.090   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.684  -9.555   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.894 -10.876   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.354 -10.853   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.605  -9.508   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.742 -11.042   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.775  -8.116   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   47                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11   47                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   45                                             
CONECT   14   13                                                            
CONECT   15   13   16   47                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   45                                                  
CONECT   19   18   20   21   42                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   39                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   30                                                       
CONECT   39   24   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   19   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   18   13   46                                             
CONECT   46   45                                                            
CONECT   47   15    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,5S,8R,9S,10S,13R,14R,16R,17R,19R)-16-Hydroxy-17-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosane-5-carboxylate	Generator

Chemical Formula

C₄₀H₅₆O₇

Average Mass

648.8810 Da

Monoisotopic Mass

648.40260 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@H]3[C@@H]5[C@@H](CC[C@@]5(CC[C@@]43C)C(O)=O)C(C)=C)C2(C)C)=CC=C1O

InChI Identifier

InChI=1S/C40H56O7/c1-23(2)25-15-18-40(35(44)45)20-19-38(6)26(33(25)40)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-24-9-12-27(41)29(21-24)46-8/h9-10,12,14,21,25-26,28,30-31,33-34,41-42H,1,11,13,15-20,22H2,2-8H3,(H,44,45)/b14-10+/t25-,26-,28+,30-,31+,33-,34-,37-,38+,39+,40-/m0/s1

InChI Key

PQXUHCMBUXUDTO-IKXKJFDXSA-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
Eucalyptus camaldulensis	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
18-oxosteroid
18-hydroxysteroid
Hydroxysteroid
Oxosteroid
Steroid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Methoxybenzene
Anisole
Phenoxy compound
Styrene
Phenol ether
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Carboxylic acid
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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

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

163185636

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (NP0325396)

MOL for NP0325396 ((1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D MOL for NP0325396 ((1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D SDF for NP0325396 ((1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D-SDF for NP0325396 ((1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

PDB for NP0325396 ((1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D PDB for NP0325396 ((1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

SMILES for NP0325396 ((1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

INCHI for NP0325396 ((1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

Structure for NP0325396 ((1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D Structure for NP0325396 ((1r,3as,5ar,5br,7ar,9r,10r,11ar,11br,13as,13bs)-10-hydroxy-9-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)