NP-MRD: Showing NP-Card for 7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol (NP0255757)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 20:21:13 UTC

Updated at

2022-09-07 20:21:13 UTC

NP-MRD ID

NP0255757

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol

Description

5-{[5-({5-[(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-11,16,17-triol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol is found in Dregea volubilis. 5-{[5-({5-[(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-11,16,17-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514312D          

 57 63  0  0  0  0            999 V2000
   -3.6264   -3.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -5.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -4.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310   -4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673   -5.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794   -6.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -6.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279   -7.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082   -8.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764   -8.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203   -8.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4006   -9.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6522   -7.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643   -7.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9961   -7.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719   -6.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9037   -6.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -7.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -6.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 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
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
 42 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 37 57  1  0  0  0  0
M  END

     RDKit          3D

127133  0  0  0  0  0  0  0  0999 V2000
  -11.3674    2.4810    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7609    1.2728    1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6505    0.6018    0.6112 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4455   -0.7518    1.2229 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2388   -0.8360    2.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7934   -1.9063    0.3462 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2938   -2.2270    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3111   -1.8589   -0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7403   -0.6255   -1.2740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5663   -0.4124   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4579   -0.2927   -1.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6349   -1.5532   -1.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5521   -1.8159    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041   -1.5103   -1.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890   -0.3986   -1.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3488   -0.5222   -1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -0.6671   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7215   -1.9240   -0.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8578   -2.6349    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.6215   -0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -0.8382    0.5807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3133   -0.2419   -0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -0.6386    0.5641 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3227   -1.3524   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926   -1.3854   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639    0.0674   -0.0575 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6468    0.8306   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123    0.4929    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776    0.7544    2.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625    0.6460    2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874   -0.2538    1.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7528    0.1583   -0.0331 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2104    1.5643   -0.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4232    2.4470    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348    1.8346    0.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2482    2.4572   -1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4451    0.6127    0.3376 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7058    1.1167    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8397   -0.1708   -0.8691 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2700    0.0700   -1.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5518   -0.7836   -2.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2004   -0.3590   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7010   -1.6254   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1937   -1.7168    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -0.3234    1.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2348   -0.1395    2.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    0.5874    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    0.3180    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    0.5545   -0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8080    0.6918   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    1.9428   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808    0.8953   -1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7111    0.9444   -1.0386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2963    2.0421   -1.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5435    3.0775   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7100    0.4644   -0.8965 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3639    1.6871   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2241    3.0256    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5512    2.3209    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9188    3.1221    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7527    1.2091    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3935   -0.9094    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1262   -0.4788    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3199   -2.8155    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4285   -3.0935   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6001   -2.5603    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9058   -1.3527    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5668   -0.6316   -2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7621   -0.3462   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2250   -2.3826   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3638   -2.5038    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977   -2.3576    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6539   -0.8583    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -0.4475   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.6453    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -2.6615   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -2.9711    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -3.5762    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.9937    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.4750    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -1.3497    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796   -2.4327   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -1.0579   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -1.7626   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -1.9876    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    0.8755   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    0.3019   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078    1.8594   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    1.0575    3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819    0.1360    3.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078    1.6347    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817   -1.2679    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442   -0.5806   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    1.7250   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    3.2200    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7413    2.5568    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    3.2952   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3435    1.6900    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434    1.8640    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2037    0.3330    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2116    0.1211   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4656    1.1112   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5790   -0.9772   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9402   -1.7747   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2154   -0.2894   -3.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6211   -1.2144   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802   -2.1515   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7007   -2.1509   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359   -2.4191    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9393   -2.1495    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352   -1.0090    3.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    0.6887    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    1.5335    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    1.2657    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    0.1201    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    1.4834   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    2.0817   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    2.1029   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    2.7585   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    1.7184   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353    0.9785   -2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6111    1.1615    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0092    3.9084   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215    3.4712   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1127    2.7891    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7440    0.2411   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2214    1.6477   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 50  1  0
 50 49  1  0
 49 48  1  0
 48 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  1
 37 39  1  0
 39 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  1
 45 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  2  0
 28 47  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 21 20  1  0
 20 18  1  0
 18 19  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  1  0
  6  4  1  0
  4  5  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 56  1  0
 56 57  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 17 49  1  0
 14 15  1  0
 47 23  1  0
 56  9  1  0
 28 26  1  0
 31 32  1  0
 45 37  1  0
 51117  1  0
 51118  1  0
 51119  1  0
 49116  1  1
 48114  1  0
 48115  1  0
 21 80  1  1
 23 81  1  1
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 27 86  1  0
 27 87  1  0
 27 88  1  0
 32 93  1  6
 33 94  1  6
 34 95  1  0
 35 96  1  1
 36 97  1  0
 38 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  6
 43107  1  0
 43108  1  0
 44109  1  0
 44110  1  0
 46111  1  0
 31 92  1  1
 30 90  1  0
 30 91  1  0
 29 89  1  0
 47112  1  0
 47113  1  0
 40102  1  6
 41103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 18 76  1  6
 19 77  1  0
 19 78  1  0
 19 79  1  0
 17 75  1  1
 15 74  1  1
 52120  1  0
 52121  1  0
 53122  1  1
 55123  1  0
 55124  1  0
 55125  1  0
 11 69  1  6
  9 68  1  6
  6 64  1  1
  7 65  1  0
  7 66  1  0
  7 67  1  0
  4 62  1  1
  5 63  1  0
  3 61  1  6
  1 58  1  0
  1 59  1  0
  1 60  1  0
 56126  1  1
 57127  1  0
 12 70  1  6
 13 71  1  0
 13 72  1  0
 13 73  1  0
M  END


  Mrv1533004171514312D          

 57 63  0  0  0  0            999 V2000
   -3.6264   -3.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -5.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -4.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310   -4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673   -5.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794   -6.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -6.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279   -7.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082   -8.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764   -8.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203   -8.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4006   -9.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6522   -7.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643   -7.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9961   -7.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719   -6.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9037   -6.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -7.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -6.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 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
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
 42 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 37 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2CCC3(C)C4C(O)C(O)C5(C)C(CCC5(O)C4CC=C3C2)C(C)O)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O15/c1-19(43)25-13-15-42(48)26-11-10-23-16-24(12-14-40(23,5)31(26)33(45)38(47)41(25,42)6)55-29-17-27(49-7)35(21(3)52-29)56-30-18-28(50-8)36(22(4)53-30)57-39-34(46)37(51-9)32(44)20(2)54-39/h10,19-22,24-39,43-48H,11-18H2,1-9H3

> <INCHI_KEY>
ITPJPPQJMRCTTO-UHFFFAOYSA-N

> <FORMULA>
C42H70O15

> <MOLECULAR_WEIGHT>
815.007

> <EXACT_MASS>
814.471471554

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.45905550733585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-11,16,17-triol

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.6236292720000047

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.061979692195198

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.260412383228408

> <JCHEM_PKA_STRONGEST_BASIC>
-2.692575943708939

> <JCHEM_POLAR_SURFACE_AREA>
204.44999999999996

> <JCHEM_REFRACTIVITY>
202.8769

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-11,16,17-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -6.769  -6.654   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.777  -7.831   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.737  -6.112   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.896  -0.682   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.928  -0.140   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.302  -0.173   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.229  -7.018   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.759  -9.644   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.307 -10.457   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.300  -9.279   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.816  -9.551   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.809  -8.373   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.324  -8.644   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.339 -10.999   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.855 -11.270   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.378 -12.718   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.385 -13.896   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.909 -15.344   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.916 -16.521   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.425 -15.615   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.948 -17.064   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -12.417 -14.438   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -13.933 -14.709   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -14.926 -13.532   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -11.894 -12.989   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -12.887 -11.812   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.346 -12.176   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.869 -13.625   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.830 -11.905   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   27                                             
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   22                                             
CONECT   18   17                                                            
CONECT   19   17   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   12   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   10   28                                                  
CONECT   28   27    7                                                       
CONECT   29   19   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    5   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    3   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   57                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   55                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   44   54                                                  
CONECT   54   53                                                            
CONECT   55   42   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   37                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₀O₁₅

Average Mass

815.0070 Da

Monoisotopic Mass

814.47147 Da

IUPAC Name

5-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-11,16,17-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2CCC3(C)C4C(O)C(O)C5(C)C(CCC5(O)C4CC=C3C2)C(C)O)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1

InChI Identifier

InChI=1S/C42H70O15/c1-19(43)25-13-15-42(48)26-11-10-23-16-24(12-14-40(23,5)31(26)33(45)38(47)41(25,42)6)55-29-17-27(49-7)35(21(3)52-29)56-30-18-28(50-8)36(22(4)53-30)57-39-34(46)37(51-9)32(44)20(2)54-39/h10,19-22,24-39,43-48H,11-18H2,1-9H3

InChI Key

ITPJPPQJMRCTTO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dregea volubilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
20-hydroxysteroid
Pregnane-skeleton
12-hydroxysteroid
11-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.4	ALOGPS
logP	1.62	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.26	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	202.88 m³·mol⁻¹	ChemAxon
Polarizability	89.46 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131864203

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol (NP0255757)

MOL for NP0255757 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol)

3D MOL for NP0255757 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol)

3D SDF for NP0255757 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol)

3D-SDF for NP0255757 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol)

PDB for NP0255757 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol)

3D PDB for NP0255757 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol)

SMILES for NP0255757 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol)

INCHI for NP0255757 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol)

Structure for NP0255757 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol)

3D Structure for NP0255757 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,10,11-triol)