NP-MRD: Showing NP-Card for (1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one (NP0270595)

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Record Information

Version

2.0

Created at

2022-09-08 16:35:56 UTC

Updated at

2022-09-08 16:35:56 UTC

NP-MRD ID

NP0270595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one

Description

(1R,2R,5S,10S,11S,14R,15R)-14-[(2S,3R,5R)-3,5-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-5-hydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-17-one belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. (1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one is found in Bryonia dioica. Based on a literature review very few articles have been published on (1R,2R,5S,10S,11S,14R,15R)-14-[(2S,3R,5R)-3,5-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-5-hydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-17-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082218352D          

 46 50  0  0  1  0            999 V2000
   -2.6962    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8244   -0.8429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1353   -1.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480   -0.3044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4589   -1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779    0.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2888    0.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1061    0.0083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4170   -0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2342   -0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6124    0.6597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4297    0.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3015    1.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8079    2.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4843    1.5367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1734    2.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23  2  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 40  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 45  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
   -0.8358    1.4923   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    0.5461   -0.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1283    1.0518    0.5080 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7188    0.3075    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -1.0324    1.4157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7451   -1.4575    2.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1773   -2.4788    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9058    2.4096   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3013   -0.5812    1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9198   -0.4922    1.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6795   -1.5269    2.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    0.6516    0.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3788   -0.2235    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.8152    1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    0.0664    0.8713 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8393    1.3376    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -0.5950    0.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7062   -1.1213    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   -1.3987    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634   -0.4460    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1289   -1.6309   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309   -0.4876   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    2.3574   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    1.2958   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -1.2518   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -1.8976   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -1.0422   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
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 34 35  1  0
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 35 37  1  0
 37 38  1  0
 37 39  1  0
 32 40  1  0
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 40 42  1  0
 42 43  2  0
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 44 45  1  0
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 21 12  1  0
 45 23  1  0
 45 26  1  0
 40 28  1  0
 37 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  6
  3 51  1  6
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  6
  7 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
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 10 62  1  0
 12 63  1  6
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 16 67  1  0
 17 68  1  6
 18 69  1  0
 19 70  1  6
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 21 72  1  1
 22 73  1  0
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 24 76  1  0
 25 77  1  0
 25 78  1  0
 27 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  6
 29 83  1  0
 29 84  1  0
 30 85  1  0
 32 86  1  1
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  1
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
 44102  1  0
 44103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
M  END


  Mrv1652309082218352D          

 46 50  0  0  1  0            999 V2000
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   -3.0071   -0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8244   -0.8429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1353   -1.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480   -0.3044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4589   -1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779    0.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2888    0.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1061    0.0083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4170   -0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2342   -0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6124    0.6597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4297    0.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3015    1.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8079    2.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4843    1.5367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1734    2.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23  2  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 40  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 45  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0270595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]([C@H](O)C[C@@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O10/c1-18(22(38)15-26(40)33(4,5)46-31-30(44)29(43)28(42)23(17-37)45-31)19-13-14-34(6)24-11-9-20-21(10-12-25(39)32(20,2)3)36(24,8)27(41)16-35(19,34)7/h9,18-19,21-26,28-31,37-40,42-44H,10-17H2,1-8H3/t18-,19+,21+,22+,23+,24-,25-,26+,28+,29-,30+,31-,34-,35+,36-/m0/s1

> <INCHI_KEY>
XNVPZHUWJCSREL-YOKHEIDASA-N

> <FORMULA>
C36H60O10

> <MOLECULAR_WEIGHT>
652.866

> <EXACT_MASS>
652.418648132

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
72.34454714978605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,10S,11S,14R,15R)-14-[(2S,3R,5R)-3,5-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-5-hydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <JCHEM_LOGP>
1.7902137249999979

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.12577226478706

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200757571352693

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8704107098757953

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
171.81430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,10S,11S,14R,15R)-14-[(2S,3R,5R)-3,5-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-5-hydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.033   0.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.139  -1.573   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.719  -3.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.610  -0.568   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.190  -1.995   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.771  -0.298   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.339   1.593   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -11.500   1.863   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -13.025   1.653   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -13.606   0.226   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -15.131   0.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.712  -1.411   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -17.237  -1.622   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -16.077   1.231   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -17.602   1.021   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -15.496   2.658   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -16.441   3.874   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -13.971   2.869   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -13.390   4.295   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   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    2   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   45                                             
CONECT   27   26                                                            
CONECT   28   26   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   31   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   32   28   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   23   26   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₁₀

Average Mass

652.8660 Da

Monoisotopic Mass

652.41865 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]([C@H](O)C[C@@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

InChI Identifier

InChI=1S/C36H60O10/c1-18(22(38)15-26(40)33(4,5)46-31-30(44)29(43)28(42)23(17-37)45-31)19-13-14-34(6)24-11-9-20-21(10-12-25(39)32(20,2)3)36(24,8)27(41)16-35(19,34)7/h9,18-19,21-26,28-31,37-40,42-44H,10-17H2,1-8H3/t18-,19+,21+,22+,23+,24-,25-,26+,28+,29-,30+,31-,34-,35+,36-/m0/s1

InChI Key

XNVPZHUWJCSREL-YOKHEIDASA-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
Bryonia dioica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Triterpenoid
Cucurbitacin skeleton
24-hydroxysteroid
22-hydroxysteroid
14-alpha-methylsteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	1.79	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.81 m³·mol⁻¹	ChemAxon
Polarizability	72.34 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

162913947

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,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one (NP0270595)

MOL for NP0270595 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D MOL for NP0270595 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D SDF for NP0270595 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D-SDF for NP0270595 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

PDB for NP0270595 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D PDB for NP0270595 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

SMILES for NP0270595 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

INCHI for NP0270595 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

Structure for NP0270595 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D Structure for NP0270595 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-3,5-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)