NP-MRD: Showing NP-Card for 10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0214145)

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Record Information

Version

2.0

Created at

2022-09-05 13:21:58 UTC

Updated at

2022-09-05 13:21:58 UTC

NP-MRD ID

NP0214145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

Mubenin B, also known as eleutheroside I or raddeanin b, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Mubenin B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Mubenin B has been detected, but not quantified in, tea. 10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Stauntonia hexaphylla. This could make mubenin b a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307532D          

 52 58  0  0  0  0            999 V2000
    3.4783    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0927    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1533    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8664   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911   -0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651   -2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3361   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506   -1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -2.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4796   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    2.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -2.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    1.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -3.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    0.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374   -1.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0519    0.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072   -2.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21  1  1  0  0  0  0
 22  9  2  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 20  1  0  0  0  0
 25 11  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
 28 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36  2  1  0  0  0  0
 36  3  1  0  0  0  0
 36 15  1  0  0  0  0
 36 19  1  0  0  0  0
 37  4  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 37 27  1  0  0  0  0
 38  6  1  0  0  0  0
 38 13  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39  7  1  0  0  0  0
 39 16  1  0  0  0  0
 39 22  1  0  0  0  0
 40  8  1  0  0  0  0
 40 14  1  0  0  0  0
 40 26  1  0  0  0  0
 40 39  1  0  0  0  0
 41 17  1  0  0  0  0
 41 18  1  0  0  0  0
 41 23  1  0  0  0  0
 41 35  1  0  0  0  0
 42 28  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 47 35  2  0  0  0  0
 48 35  1  0  0  0  0
 49 20  1  0  0  0  0
 49 33  1  0  0  0  0
 50 21  1  0  0  0  0
 50 34  1  0  0  0  0
 51 24  1  0  0  0  0
 51 34  1  0  0  0  0
 52 27  1  0  0  0  0
 52 33  1  0  0  0  0
M  END

     RDKit          3D

118124  0  0  0  0  0  0  0  0999 V2000
    7.6177    1.6492    4.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475    1.0117    2.9250 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7117   -0.2893    2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8527   -0.5809    1.4007 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1255   -1.6978    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274   -1.3783    0.1359 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7469   -1.7514    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -2.6227   -0.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -1.9376   -1.4504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8468   -1.0104   -1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -1.2959   -1.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7031   -1.5731   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -1.5254   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -0.8274   -1.7589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3887   -1.9007   -2.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    0.2569   -2.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2745    1.3465   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    1.5438   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731    1.0449   -0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0907    2.1486   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -0.2317   -1.6756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6957   -1.2714   -1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -0.7630   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0406    0.3149   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3174    0.7411    0.4810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3904   -0.2857    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6904    0.1106    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2772    1.3611    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7201   -1.0024    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4017    0.1063    2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9864   -0.2314    2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    0.7491    1.9828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2493    2.0349    2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635    2.4409    3.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3228    2.8885    2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    0.2490    2.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    0.8871    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    1.1882    0.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2542    2.6767    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -0.1983   -2.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.5883   -3.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    1.0257   -2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671   -1.4369   -2.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2505   -0.0429   -1.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -2.0213   -1.2381 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1990   -3.3904   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3224   -0.6581    1.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6245   -1.9589    0.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1785   -0.1939    2.2076 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4519    0.0933    1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466    1.0512    2.8392 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1183    1.1283    4.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420    2.4121    3.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031    0.8915    4.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    2.1747    4.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1655   -0.2668   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -0.8324    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.1885    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6870   -2.2590   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -0.9015    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -2.5934   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9272   -1.5109   -3.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0185    2.2995   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    1.2613   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    1.2359    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3809    2.9683   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    1.6639   -3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1353    3.8428    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -0.8568    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    0.4443    3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    1.8057    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.1804    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088    2.8758   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    3.3125   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030    3.1018    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46112  1  0
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 49115  1  1
 50116  1  0
 51117  1  6
 52118  1  0
M  END


  Mrv0541 05061307532D          

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    2.7638    0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072   -2.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21  1  1  0  0  0  0
 22  9  2  0  0  0  0
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 37  5  1  0  0  0  0
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 38  6  1  0  0  0  0
 38 13  1  0  0  0  0
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 39  7  1  0  0  0  0
 39 16  1  0  0  0  0
 39 22  1  0  0  0  0
 40  8  1  0  0  0  0
 40 14  1  0  0  0  0
 40 26  1  0  0  0  0
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 41 17  1  0  0  0  0
 41 18  1  0  0  0  0
 41 23  1  0  0  0  0
 41 35  1  0  0  0  0
 42 28  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 47 35  2  0  0  0  0
 48 35  1  0  0  0  0
 49 20  1  0  0  0  0
 49 33  1  0  0  0  0
 50 21  1  0  0  0  0
 50 34  1  0  0  0  0
 51 24  1  0  0  0  0
 51 34  1  0  0  0  0
 52 27  1  0  0  0  0
 52 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2COC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(O)=O)C3(C)C)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O11/c1-21-28(42)30(44)32(46)34(50-21)51-24-20-49-33(31(45)29(24)43)52-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)

> <INCHI_KEY>
AHIONNAGCSGVAB-UHFFFAOYSA-N

> <FORMULA>
C41H66O11

> <MOLECULAR_WEIGHT>
734.9561

> <EXACT_MASS>
734.460512954

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
83.43970880492265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-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>
4.78

> <JCHEM_LOGP>
4.730407050666667

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.949908222742275

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259166218384

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182606379343

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999995

> <JCHEM_REFRACTIVITY>
190.94490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.493   3.276   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.840   4.456   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.819   4.456   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.817  -5.604   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.837  -5.604   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.161  -0.574   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.162  -2.884   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.850  -0.657   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.828   0.966   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.495   0.196   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.495  -4.424   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.494  -2.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.827  -1.344   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.828  -3.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.163   2.506   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.496  -2.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.163   0.966   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.830  -1.344   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.496   2.506   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.493  -1.344   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.159   2.506   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.162   0.196   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.496   0.966   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.159  -2.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.161  -3.654   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.495  -1.344   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.494  -3.654   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.825   3.276   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.159  -3.654   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.492   2.506   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.493  -4.424   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.492   0.966   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.826  -3.654   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.825   0.196   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.163  -0.574   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.830   3.276   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.828  -4.424   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.161  -2.114   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.162  -1.344   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.829  -2.114   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.830   0.196   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.825   4.816   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.825  -4.424   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.158   3.276   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.493  -5.964   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.158   0.196   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.163  -2.114   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      22.497   0.196   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.827  -2.114   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.159   0.966   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.825  -1.344   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.160  -4.424   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   36                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   10   22                                                       
CONECT   10    9   26                                                       
CONECT   11   14   25                                                       
CONECT   12   13   27                                                       
CONECT   13   12   38                                                       
CONECT   14   11   40                                                       
CONECT   15   17   36                                                       
CONECT   16   18   39                                                       
CONECT   17   15   41                                                       
CONECT   18   16   41                                                       
CONECT   19   23   36                                                       
CONECT   20   24   49                                                       
CONECT   21    1   28   50                                                  
CONECT   22    9   23   39                                                  
CONECT   23   19   22   41                                                  
CONECT   24   20   29   51                                                  
CONECT   25   11   37   38                                                  
CONECT   26   10   38   40                                                  
CONECT   27   12   37   52                                                  
CONECT   28   21   30   42                                                  
CONECT   29   24   31   43                                                  
CONECT   30   28   32   44                                                  
CONECT   31   29   33   45                                                  
CONECT   32   30   34   46                                                  
CONECT   33   31   49   52                                                  
CONECT   34   32   50   51                                                  
CONECT   35   41   47   48                                                  
CONECT   36    2    3   15   19                                             
CONECT   37    4    5   25   27                                             
CONECT   38    6   13   25   26                                             
CONECT   39    7   16   22   40                                             
CONECT   40    8   14   26   39                                             
CONECT   41   17   18   23   35                                             
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   35                                                            
CONECT   48   35                                                            
CONECT   49   20   33                                                       
CONECT   50   21   34                                                       
CONECT   51   24   34                                                       
CONECT   52   27   33                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
Eleutheroside I	HMDB
Raddeanin b	HMDB
10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₁H₆₆O₁₁

Average Mass

734.9561 Da

Monoisotopic Mass

734.46051 Da

IUPAC Name

10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-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

10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2COC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(O)=O)C3(C)C)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H66O11/c1-21-28(42)30(44)32(46)34(50-21)51-24-20-49-33(31(45)29(24)43)52-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)

InChI Key

AHIONNAGCSGVAB-UHFFFAOYSA-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
Stauntonia hexaphylla	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
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.78	ALOGPS
logP	4.73	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	190.94 m³·mol⁻¹	ChemAxon
Polarizability	83.44 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034538

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013040

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

73981674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0214145)

MOL for NP0214145 (10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0214145 (10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0214145 (10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0214145 (10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0214145 (10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0214145 (10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0214145 (10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0214145 (10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0214145 (10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0214145 (10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)