NP-MRD: Showing NP-Card for 6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate (NP0222571)

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Record Information

Version

2.0

Created at

2022-09-06 00:26:28 UTC

Updated at

2022-09-06 00:26:28 UTC

NP-MRD ID

NP0222571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate

Description

6-Hydroxy-2-methyl-6-{3,4,5,11-tetrahydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. 6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate is found in Silene brahuica. 6-Hydroxy-2-methyl-6-{3,4,5,11-tetrahydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191519562D          

 49 53  0  0  0  0            999 V2000
   -0.5109   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -2.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -3.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -3.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -4.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309   -3.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -5.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -5.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -6.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 26 48  1  0  0  0  0
 29 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   -7.6850    4.2076    1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2687    3.8538    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    3.2914    2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357    4.1195    0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    3.7771   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    4.2311   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    4.5103    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    2.2831   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    1.9169   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    0.4506   -0.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7198   -0.2350    0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -1.2083    0.4862 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9984   -3.4228   -0.0239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4003   -4.7980    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724   -5.1050    1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.3789    0.6469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3703   -2.9778   -0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -2.4865    1.8722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5254   -3.1169    2.8243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -1.1100    1.5660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8575   -0.3221    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    0.0855   -1.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2005    0.7557   -2.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -1.3035   -1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.1869   -0.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2382    1.5193    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    1.4056    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    0.8414   -0.7919 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9678    1.8197   -1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    0.4478   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9552    0.6420   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8753    1.4072   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2534    0.0004    0.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.6087   -2.4125    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -0.6103    0.2106 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2045   -1.8138   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2704   -0.3578   -0.9074 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.3454   -2.4377    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1595   -3.0346   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3961   -2.5519    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.2756   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -2.4126   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7076   -1.7128   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.0523   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903   -1.2414   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  9 10  1  0
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 39 41  1  0
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  1 50  1  0
  1 51  1  0
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  6 55  1  0
  7 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
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 15 66  1  0
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 16 68  1  0
 17 69  1  1
 18 70  1  0
 19 71  1  1
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 21 73  1  1
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 24 76  1  0
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 25 78  1  0
 26 79  1  1
 27 80  1  0
 27 81  1  0
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 28 83  1  0
 30 84  1  0
 32 85  1  0
 35 86  1  6
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 36 88  1  0
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 39 91  1  1
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 41 93  1  1
 42 94  1  0
 44 95  1  0
 44 96  1  0
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 45 98  1  1
 46 99  1  0
 46100  1  0
 47101  1  0
 47102  1  0
 49103  1  0
 49104  1  0
 49105  1  0
M  END


  Mrv1533004191519562D          

 49 53  0  0  0  0            999 V2000
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   -0.6238   -2.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0276   -3.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -4.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0136   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309   -3.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6354   -5.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -5.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -6.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 26 48  1  0  0  0  0
 29 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)C(O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O14/c1-16(37)49-31(2,3)10-9-24(48-30-28(43)27(42)26(41)22(15-36)47-30)34(6,45)23-8-12-35(46)18-13-20(38)19-14-21(39)25(40)29(44)33(19,5)17(18)7-11-32(23,35)4/h13,17,19,21-30,36,39-46H,7-12,14-15H2,1-6H3

> <INCHI_KEY>
NFANXDIFZWNPKW-UHFFFAOYSA-N

> <FORMULA>
C35H56O14

> <MOLECULAR_WEIGHT>
700.819

> <EXACT_MASS>
700.367006483

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.95982864403942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2-methyl-6-{3,4,5,11-tetrahydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-1.6388441776666647

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.800769431884426

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.132739804715284

> <JCHEM_PKA_STRONGEST_BASIC>
-3.192911912866929

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999998

> <JCHEM_REFRACTIVITY>
171.6481

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2-methyl-6-{3,4,5,11-tetrahydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -0.954  -3.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.164  -5.402   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.591  -5.983   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.051  -6.348   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.370  -9.399   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.943  -8.716   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.888  -7.500   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.414  -7.711   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.359  -6.495   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.884  -6.705   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.994  -9.137   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.519  -9.348   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.049 -10.353   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.629 -11.779   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.578 -11.358   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.566  -4.918   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12   22                                                  
CONECT   22   21                                                            
CONECT   23   10   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   48                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   48                                             
CONECT   30   29                                                            
CONECT   31   29   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   35   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   31   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   26   29   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
6-Hydroxy-2-methyl-6-{3,4,5,11-tetrahydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetic acid	Generator
6-Hydroxy-2-methyl-6-{3,4,5,11-tetrahydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetic acid	Generator

Chemical Formula

C₃₅H₅₆O₁₄

Average Mass

700.8190 Da

Monoisotopic Mass

700.36701 Da

IUPAC Name

6-hydroxy-2-methyl-6-{3,4,5,11-tetrahydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate

Traditional Name

6-hydroxy-2-methyl-6-{3,4,5,11-tetrahydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)C(O)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C35H56O14/c1-16(37)49-31(2,3)10-9-24(48-30-28(43)27(42)26(41)22(15-36)47-30)34(6,45)23-8-12-35(46)18-13-20(38)19-14-21(39)25(40)29(44)33(19,5)17(18)7-11-32(23,35)4/h13,17,19,21-30,36,39-46H,7-12,14-15H2,1-6H3

InChI Key

NFANXDIFZWNPKW-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
Silene brahuica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Pentahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
Pentahydroxy bile acid, alcohol, or derivatives
Steroidal glycoside
Cholestane-skeleton
Ecdysteroid
20-hydroxysteroid
Steroid ester
1-hydroxysteroid
2-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-hydroxy-delta-7-steroid
6-oxosteroid
3-hydroxysteroid
Delta-7-steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Cyclohexenone
Cyclitol or derivatives
Oxane
Fatty acyl
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organooxygen compound
Organic oxide
Alcohol
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	-0.35	ALOGPS
logP	-1.6	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	243.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.65 m³·mol⁻¹	ChemAxon
Polarizability	72.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

85237617

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate (NP0222571)

MOL for NP0222571 (6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate)

3D MOL for NP0222571 (6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate)

3D SDF for NP0222571 (6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate)

3D-SDF for NP0222571 (6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate)

PDB for NP0222571 (6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate)

3D PDB for NP0222571 (6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate)

SMILES for NP0222571 (6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate)

INCHI for NP0222571 (6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate)

Structure for NP0222571 (6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate)

3D Structure for NP0222571 (6-{3a,7,8,9-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl acetate)