NP-MRD: Showing NP-Card for (1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate (NP0150509)

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Record Information

Version

2.0

Created at

2022-09-02 06:38:13 UTC

Updated at

2022-09-02 06:38:14 UTC

NP-MRD ID

NP0150509

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate

Description

(1R)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosan-8-yl]-2-methylprop-2-en-1-yl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate is found in Actaea yunnanensis. Based on a literature review very few articles have been published on (1R)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosan-8-yl]-2-methylprop-2-en-1-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022208382D          

 47 53  0  0  1  0            999 V2000
    8.8401    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4983    1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8963    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537    0.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9742    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7881    0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.6865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9008   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5171    2.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    3.4822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1498    4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.5678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5087    4.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4601    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  4  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 42  1  1  0  0  0
 21 43  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 13 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
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   -8.4234    0.8090    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2622    1.9919   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8673    1.8939    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3927    3.1865    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403    4.1214    2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1719   -3.1316    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -1.6704   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -3.0379   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -2.0631    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628   -1.2314    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -2.8242    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9 16  1  0
 16 14  1  0
 14 15  1  6
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 41  1  0
 41 42  1  1
 43 42  1  1
 43 44  1  0
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 45 46  1  0
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 46 13  1  0
 41 40  1  0
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 39 28  1  0
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 29 30  1  0
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 31 32  1  0
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 37 38  1  0
 28 25  1  0
 25 26  1  0
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  9  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 13 11  1  0
 37 30  1  0
 13 14  1  0
 46 19  1  0
 43 21  1  0
 25 24  1  0
 43 41  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
 11 60  1  1
 10 58  1  0
 10 59  1  0
  9 57  1  1
 15 65  1  0
 17 66  1  1
 18 67  1  0
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 20 69  1  0
 20 70  1  0
 21 71  1  1
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  6
 42 97  1  0
 42 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 47103  1  0
 47104  1  0
 47105  1  0
 13 64  1  6
 40 95  1  0
 40 96  1  0
 39 93  1  0
 39 94  1  0
 28 83  1  6
 30 84  1  6
 32 85  1  0
 32 86  1  0
 33 87  1  6
 34 88  1  0
 35 89  1  6
 36 90  1  0
 37 91  1  1
 38 92  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 27 82  1  0
  4 53  1  6
  7 54  1  0
  7 55  1  0
  7 56  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  1 48  1  0
  1 49  1  0
M  END


  Mrv1652309022208382D          

 47 53  0  0  1  0            999 V2000
    8.8401    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4983    1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8963    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537    0.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9742    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7881    0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.6865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9008   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5171    2.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    3.4822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1498    4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.5678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5087    4.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4601    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  4  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 42  1  1  0  0  0
 21 43  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 13 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0150509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H](O[C@@]2(O)[C@H](O)[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C)[C@H](OC(C)=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O10/c1-18(2)28(45-20(4)38)22-15-19(3)29-33(7)13-14-36-17-35(36)12-11-25(46-30-27(41)26(40)21(39)16-44-30)32(5,6)23(35)9-10-24(36)34(33,8)31(42)37(29,43)47-22/h19,21-31,39-43H,1,9-17H2,2-8H3/t19-,21-,22-,23+,24+,25+,26+,27-,28-,29-,30+,31-,33-,34-,35-,36+,37-/m1/s1

> <INCHI_KEY>
HUUPJZBIUHGBDE-SZNKUJBWSA-N

> <FORMULA>
C37H58O10

> <MOLECULAR_WEIGHT>
662.861

> <EXACT_MASS>
662.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.66807694436221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]-2-methylprop-2-en-1-yl acetate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.2304139360000006

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.24816594220462

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.882027089561046

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
170.2524

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]-2-methylprop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      16.502   0.142   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.037   0.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.892  -0.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.718   2.126   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.864   3.156   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.328   2.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.473   3.708   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.647   1.172   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.254   2.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.935   4.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.471   4.587   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.152   6.093   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.326   3.557   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.645   2.050   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.804   0.519   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      12.109   1.573   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.310   1.281   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.148  -0.250   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.167   2.313   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.690   0.849   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.635   2.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.008   0.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.476   0.587   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.572   1.833   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.040   1.674   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.463   0.193   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.655   1.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.136   2.920   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.396   2.760   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.300   4.007   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.832   3.847   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.736   5.094   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.109   6.500   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.013   7.747   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.577   6.660   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.950   8.066   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.673   5.413   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.859   5.573   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.763   4.327   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.295   4.486   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.199   3.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.827   4.646   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.731   3.400   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.358   4.806   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.890   4.966   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.794   3.719   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.565   5.052   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   46                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14    9                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   46                                             
CONECT   20   19                                                            
CONECT   21   19   22   43                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37                                                            
CONECT   39   28   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   24   42   43                                             
CONECT   42   41   43                                                       
CONECT   43   42   21   41   44                                             
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   13   19   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1R)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-10,11-Dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0,.0,.0,.0,]docosan-8-yl]-2-methylprop-2-en-1-yl acetic acid	Generator

Chemical Formula

C₃₇H₅₈O₁₀

Average Mass

662.8610 Da

Monoisotopic Mass

662.40300 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H](O[C@@]2(O)[C@H](O)[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C)[C@H](OC(C)=O)C(C)=C

InChI Identifier

InChI=1S/C37H58O10/c1-18(2)28(45-20(4)38)22-15-19(3)29-33(7)13-14-36-17-35(36)12-11-25(46-30-27(41)26(40)21(39)16-44-30)32(5,6)23(35)9-10-24(36)34(33,8)31(42)37(29,43)47-22/h19,21-31,39-43H,1,9-17H2,2-8H3/t19-,21-,22-,23+,24+,25+,26+,27-,28-,29-,30+,31-,33-,34-,35-,36+,37-/m1/s1

InChI Key

HUUPJZBIUHGBDE-SZNKUJBWSA-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
Actaea yunnanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
16-hydroxysteroid
16-alpha-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	2.92	ALOGPS
logP	3.23	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.88	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.25 m³·mol⁻¹	ChemAxon
Polarizability	74.67 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

162911793

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate (NP0150509)

MOL for NP0150509 ((1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate)

3D MOL for NP0150509 ((1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate)

3D SDF for NP0150509 ((1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate)

3D-SDF for NP0150509 ((1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate)

PDB for NP0150509 ((1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate)

3D PDB for NP0150509 ((1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate)

SMILES for NP0150509 ((1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate)

INCHI for NP0150509 ((1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate)

Structure for NP0150509 ((1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate)

3D Structure for NP0150509 ((1r)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methylprop-2-en-1-yl acetate)