NP-MRD: Showing NP-Card for (1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate (NP0247286)

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Record Information

Version

2.0

Created at

2022-09-07 09:04:55 UTC

Updated at

2022-09-07 09:04:55 UTC

NP-MRD ID

NP0247286

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate

Description

CHEMBL3337551 belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate is found in Actaea cimicifuga. Based on a literature review very few articles have been published on CHEMBL3337551.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211042D          

 48 55  0  0  1  0            999 V2000
    1.2141   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -2.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -0.4759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3009   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4774   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    0.3624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3461   -0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    0.4626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3614    0.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    1.2508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2747    1.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    2.7272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8350    3.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    2.0391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7451    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    1.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0084    0.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    1.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    1.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1957    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    1.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    1.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2111    0.9504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9219    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    1.1482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3039    1.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    0.9129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1608    1.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565    1.0351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1372    1.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1249    0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367   -0.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.0991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0321   -0.1901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8963   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    0.3345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5794    0.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0230   -0.4834    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  6  0  0  0
  7  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  6  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 12 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
  9 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 33 32  1  6  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
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 43 42  1  6  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 33  1  6  0  0  0
 46 47  1  0  0  0  0
  5 47  1  0  0  0  0
 30 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END

     RDKit          3D

106113  0  0  0  0  0  0  0  0999 V2000
   -2.6506   -2.2650    4.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -2.4576    2.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -3.5285    2.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -1.4059    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -1.5128    0.7607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2535   -1.5754    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6934   -1.5097    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5196   -0.9939    1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4309   -0.2571   -0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4660    0.3970   -1.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1005    0.2878   -0.9876 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0514    0.2530   -2.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    0.9058   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360    1.5057   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5012    0.5028   -1.0515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6578    1.7081   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    1.1000   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    0.6010   -0.7637 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2891    0.7175    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 44  1  0
 44 43  1  0
 43 42  1  0
 42 39  1  0
 39 40  1  0
 39 41  1  0
 39 37  1  0
 37 38  1  0
 37 35  1  0
 35 36  1  1
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 30  1  0
 30 31  1  6
 30 29  1  0
 29 28  1  0
 28 27  1  0
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 26  9  1  0
  9  8  1  1
  7  8  1  1
  7  6  1  0
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  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 47  1  0
 47 48  1  1
 47 46  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
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 16 17  1  0
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 19 20  1  0
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 21 22  1  0
 12 23  1  0
 23 24  1  0
 23 25  1  0
 46 44  1  0
 21 14  1  0
 35 43  1  0
 46 33  1  0
 47 30  1  0
  7 29  1  0
 23 26  1  0
  7  9  1  0
 45100  1  0
 45101  1  0
 45102  1  0
 44 99  1  1
 43 98  1  6
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 37 90  1  6
 38 91  1  0
 36 89  1  0
 33 88  1  6
 32 86  1  0
 32 87  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 29 82  1  1
 28 80  1  0
 28 81  1  0
 27 78  1  0
 27 79  1  0
 26 77  1  6
  8 55  1  0
  8 56  1  0
  6 53  1  0
  6 54  1  0
  5 52  1  6
  1 49  1  0
  1 50  1  0
  1 51  1  0
 48104  1  0
 48105  1  0
 48106  1  0
 46103  1  6
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  6
 14 62  1  6
 16 63  1  0
 16 64  1  0
 17 65  1  6
 18 66  1  0
 19 67  1  1
 20 68  1  0
 21 69  1  1
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
M  END


  Mrv1652309072211042D          

 48 55  0  0  1  0            999 V2000
    1.2141   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -2.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -0.4759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3009   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4774   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    0.3624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3461   -0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    0.4626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3614    0.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    1.2508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2747    1.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    2.7272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8350    3.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    2.0391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7451    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    1.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0084    0.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    1.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    1.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1957    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    1.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    1.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2111    0.9504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9219    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    1.1482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3039    1.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    0.9129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1608    1.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565    1.0351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1372    1.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1249    0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367   -0.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.0991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0321   -0.1901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8963   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    0.3345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5794    0.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0230   -0.4834    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  6  0  0  0
  7  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  6  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 12 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
  9 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 33 32  1  6  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
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 43 42  1  6  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 33  1  6  0  0  0
 46 47  1  0  0  0  0
  5 47  1  0  0  0  0
 30 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0247286

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O11/c1-17-25-20(47-37(43)28(17)48-32(5,6)30(37)42)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19+,20-,21-,22-,23-,24+,25-,26-,27+,28+,29-,30-,33-,34+,35+,36-,37+/m0/s1

> <INCHI_KEY>
CXMFZKKIWJFZLS-CUZVKBEPSA-N

> <FORMULA>
C37H58O11

> <MOLECULAR_WEIGHT>
678.86

> <EXACT_MASS>
678.397912688

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.14664531522318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,10R,12R,14R,15R,16R,17S,18R,21S,22S,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,10}.0^{10,12}.0^{16,24}.0^{18,22}]pentacosan-14-yl acetate

> <JCHEM_LOGP>
2.2301420303333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.170247436062887

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.118484618978869

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
170.18420000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,10R,12R,14R,15R,16R,17S,18R,21S,22S,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,10}.0^{10,12}.0^{16,24}.0^{18,22}]pentacosan-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.266  -3.457   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.804  -3.551   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.491  -4.929   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.653  -2.266   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.965  -0.888   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.428  -0.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.741   0.583   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.891  -0.701   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.203   0.677   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.646  -0.608   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.183  -0.514   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.871   0.863   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.408   0.957   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.096   2.335   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.246   3.619   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.934   4.997   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.471   5.091   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.159   6.469   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.320   3.806   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.858   3.900   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.633   2.428   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.482   1.144   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.021   2.148   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.434   2.762   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.662   3.646   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.484   2.054   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.365   3.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.903   3.246   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.590   1.868   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.127   1.774   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.587   3.216   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.225   2.854   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.592   2.143   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.034   2.683   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.223   1.704   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.634   3.188   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.746   1.932   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.456   3.298   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.433   0.554   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.732   1.382   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.392  -0.651   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.335  -0.526   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.969   0.185   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.527  -0.355   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.273  -1.874   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.338   0.624   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.815   0.396   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.643  -0.902   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   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   29                                             
CONECT    8    7    9                                                       
CONECT    9    8    7   10   26                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21                                                            
CONECT   23   12   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23    9   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    7   30                                                  
CONECT   30   29   31   32   47                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   43                                             
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   35   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   33   47                                                  
CONECT   47   46    5   30   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈O₁₁

Average Mass

678.8600 Da

Monoisotopic Mass

678.39791 Da

IUPAC Name

(1S,2S,5R,7S,10R,12R,14R,15R,16R,17S,18R,21S,22S,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,10}.0^{10,12}.0^{16,24}.0^{18,22}]pentacosan-14-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H58O11/c1-17-25-20(47-37(43)28(17)48-32(5,6)30(37)42)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19+,20-,21-,22-,23-,24+,25-,26-,27+,28+,29-,30-,33-,34+,35+,36-,37+/m0/s1

InChI Key

CXMFZKKIWJFZLS-CUZVKBEPSA-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 cimicifuga	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
24-hydroxysteroid
23-hydroxysteroid
Steroid ester
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Furopyran
Pyran
Monosaccharide
Oxane
Furan
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Polyol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
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	2.23	ChemAxon
pKa (Strongest Acidic)	10.12	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	170.18 m³·mol⁻¹	ChemAxon
Polarizability	76.15 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

58116339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118714768

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate (NP0247286)

MOL for NP0247286 ((1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate)

3D MOL for NP0247286 ((1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate)

3D SDF for NP0247286 ((1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate)

3D-SDF for NP0247286 ((1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate)

PDB for NP0247286 ((1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate)

3D PDB for NP0247286 ((1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate)

SMILES for NP0247286 ((1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate)

INCHI for NP0247286 ((1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate)

Structure for NP0247286 ((1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate)

3D Structure for NP0247286 ((1s,2s,5r,7s,10r,12r,14r,15r,16r,17s,18r,21s,22s,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-14-yl acetate)