NP-MRD: Showing NP-Card for cumingianoside a (NP0321365)

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Record Information

Version

2.0

Created at

2022-09-11 23:31:59 UTC

Updated at

2022-09-11 23:31:59 UTC

NP-MRD ID

NP0321365

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cumingianoside a

Description

Cumingianoside A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. cumingianoside a was first documented in 1995 (PMID: 7623027). Based on a literature review a small amount of articles have been published on cumingianoside A (PMID: 9392879) (PMID: 30745871).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201322D          

 52 57  0  0  1  0            999 V2000
    1.3282   -6.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -5.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -5.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -4.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -3.5170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5510   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1866    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    3.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3820    2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    3.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5633    3.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    5.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    3.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -2.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4267   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9873   -3.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -3.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9237   -4.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 30 45  1  0  0  0  0
 10 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  6  0  0  0
  8 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
   -6.3571   -6.4210    2.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741   -5.4402    2.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062   -4.2423    2.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -5.8347    1.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -4.9214    1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -3.8513    0.4546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6059   -3.0163    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -1.8349   -0.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7794   -1.1572   -0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    0.0760   -0.1573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9596    1.1053   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    2.5183   -0.8681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7472    3.5014   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    2.9735   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    3.7540   -2.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    4.8220   -0.5235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9652    5.8581   -1.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    6.6945   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929    7.7410   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    6.5681   -0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    5.1651    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    4.0841    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8653    2.7377    1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    1.7013    0.4686 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.3581    1.7788   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2604   -0.8903   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4691   -1.1423    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    0.4499    2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994   -1.5331   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894   -1.4331   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -3.6233   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -3.7673   -3.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   -5.3571   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381   -5.1378   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 34  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
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 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 34 33  1  0
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 32 31  1  0
 30 31  1  6
 30 29  1  0
 28 29  1  6
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 23 24  1  1
 23 22  1  0
 22 21  1  0
 21 16  1  0
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 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 13  1  0
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 13 15  1  0
 13 12  1  0
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 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 51  1  0
 51 52  1  0
 51 49  1  0
 49 50  1  0
 49 47  1  0
 47 48  1  0
 10 45  1  0
 45 46  1  1
 28 33  1  0
 45 25  1  0
 28 30  1  0
 12 23  1  0
 47  8  1  0
 45 30  1  0
 35 94  1  0
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 35 96  1  0
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 37 99  1  1
 38100  1  0
 39101  1  6
 40102  1  0
 42103  1  0
 42104  1  0
 42105  1  0
 43106  1  0
 43107  1  0
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 44109  1  0
 33 92  1  1
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 27 84  1  0
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 24 80  1  0
 22 76  1  0
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 21 74  1  0
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 16 70  1  1
 19 71  1  0
 19 72  1  0
 19 73  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 12 63  1  6
 11 61  1  0
 11 62  1  0
 10 60  1  1
  8 59  1  1
  6 58  1  1
  5 56  1  0
  5 57  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 51117  1  6
 52118  1  0
 49115  1  6
 50116  1  0
 47113  1  6
 48114  1  0
 46110  1  0
 46111  1  0
 46112  1  0
M  END


  Mrv1652309122201322D          

 52 57  0  0  1  0            999 V2000
    1.3282   -6.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -5.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -5.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -4.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -3.5170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5510   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1866    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    3.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3820    2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    3.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5633    3.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    5.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    3.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -2.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4267   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9873   -3.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -3.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9237   -4.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 30 45  1  0  0  0  0
 10 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  6  0  0  0
  8 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0321365

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O12/c1-20(16-24(43)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(50-22(3)42)35(4,5)27(37)17-29(38(26,40)9)52-34-32(46)31(45)30(44)25(51-34)18-49-21(2)41/h20,23-34,43-48H,10-19H2,1-9H3/t20-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,37+,38-,39+,40+/m0/s1

> <INCHI_KEY>
LWBFDADHSVYUPS-VAEWVCEVSA-N

> <FORMULA>
C40H66O12

> <MOLECULAR_WEIGHT>
738.956

> <EXACT_MASS>
738.455427565

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
81.82343387779594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_LOGP>
2.2129240696666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.871396352216074

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.150428276138992

> <JCHEM_PKA_STRONGEST_BASIC>
-3.125325163437143

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
187.97410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.479 -11.816   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.956 -10.368   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.440 -10.097   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.949  -9.191   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.426  -7.742   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.418  -6.565   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.895  -5.117   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.888  -3.939   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.365  -2.491   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.357  -1.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.873  -1.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.866  -0.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.382  -0.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.852  -2.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.714  -1.452   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.375   0.499   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.891   0.228   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.883   1.405   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.360   2.854   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.399   1.134   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.852   1.947   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.336   2.218   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.343   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.820   2.489   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.827   1.312   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.304   2.761   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.788   3.032   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.795   1.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.311   1.583   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.318   0.406   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.102  -0.539   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.172   0.325   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.256   1.804   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.689   3.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.215   2.809   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.109   4.447   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.054   5.662   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.580   5.452   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.474   7.089   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.052   7.299   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.419   8.305   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.364   9.520   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.203   9.250   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.635   7.359   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.834   0.135   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.841  -1.043   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.404  -4.210   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.397  -3.033   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.927  -5.659   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.443  -5.930   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.934  -6.836   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.458  -8.284   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   47                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   45                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   12   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   33                                             
CONECT   29   28   30                                                       
CONECT   30   29   28   31   45                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   30   10   25   46                                             
CONECT   46   45                                                            
CONECT   47    8   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    6   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
3-O-Acetyl-3alpha,7alpha,23,24,25-pentahydroxy14,18-cycloapoeuphanyl 7-O-beta-D-(6'-O-acetyl)glucopyranoside	ChEBI
3-O-Acetyl-3a,7a,23,24,25-pentahydroxy14,18-cycloapoeuphanyl 7-O-b-D-(6'-O-acetyl)glucopyranoside	Generator
3-O-Acetyl-3α,7α,23,24,25-pentahydroxy14,18-cycloapoeuphanyl 7-O-β-D-(6'-O-acetyl)glucopyranoside	Generator

Chemical Formula

C₄₀H₆₆O₁₂

Average Mass

738.9560 Da

Monoisotopic Mass

738.45543 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C

InChI Identifier

InChI=1S/C40H66O12/c1-20(16-24(43)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(50-22(3)42)35(4,5)27(37)17-29(38(26,40)9)52-34-32(46)31(45)30(44)25(51-34)18-49-21(2)41/h20,23-34,43-48H,10-19H2,1-9H3/t20-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,37+,38-,39+,40+/m0/s1

InChI Key

LWBFDADHSVYUPS-VAEWVCEVSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:65689 )
beta-D-glucoside (CHEBI:65689 )
acetate ester (CHEBI:65689 )
monosaccharide derivative (CHEBI:65689 )
triterpenoid saponin (CHEBI:65689 )
pentacyclic triterpenoid (CHEBI:65689 )

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	2.21	ChemAxon
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	187.97 m³·mol⁻¹	ChemAxon
Polarizability	81.82 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	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

8615408

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10439987

PDB ID

Not Available

ChEBI ID

65689

Good Scents ID

Not Available

References

General References

Kashiwada Y, Fujioka T, Mihashi K, Chen IS, Katayama H, Ikeshiro Y, Lee KH: Antitumor agents. 180. Chemical Studies and cytotoxic evaluation of cumingianosides and cumindysoside A, antileukemic triterpene glucosides with a 14,18-cycloapotirucallane skeleton. J Nat Prod. 1997 Nov;60(11):1105-14. doi: 10.1021/np970256r. [PubMed:9392879 ]
Kashiwada Y, Fujioka T, Mihashi K, Marubayashi N, Mizuki K, Chen IS, Lee KH: Antitumor agents, 157. Absolute structures of cumingianosides A-F, antileukemic triterpene glucosides, and structures of the hydrolysates of cumingianoside A. J Nat Prod. 1995 Apr;58(4):495-503. doi: 10.1021/np50118a003. [PubMed:7623027 ]
Cvetanova B, Shen YC, Shyur LF: Cumingianoside A, a Phyto-Triterpenoid Saponin Inhibits Acquired BRAF Inhibitor Resistant Melanoma Growth via Programmed Cell Death. Front Pharmacol. 2019 Jan 28;10:30. doi: 10.3389/fphar.2019.00030. eCollection 2019. [PubMed:30745871 ]
LOTUS database [Link]

Showing NP-Card for cumingianoside a (NP0321365)

MOL for NP0321365 (cumingianoside a)

3D MOL for NP0321365 (cumingianoside a)

3D SDF for NP0321365 (cumingianoside a)

3D-SDF for NP0321365 (cumingianoside a)

PDB for NP0321365 (cumingianoside a)

3D PDB for NP0321365 (cumingianoside a)

SMILES for NP0321365 (cumingianoside a)

INCHI for NP0321365 (cumingianoside a)

Structure for NP0321365 (cumingianoside a)

3D Structure for NP0321365 (cumingianoside a)