NP-MRD: Showing NP-Card for 7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde (NP0256270)

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Record Information

Version

2.0

Created at

2022-09-07 21:01:42 UTC

Updated at

2022-09-07 21:01:42 UTC

NP-MRD ID

NP0256270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde

Description

5-[(5-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. 7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde is found in Asclepias curassavica. 5-[(5-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515202D          

 60 67  0  0  0  0            999 V2000
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966    3.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    2.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8844    2.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208    4.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329    4.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9132    5.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    5.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6617    6.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1299    7.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3178    7.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    6.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7541    7.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0056    6.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8178    6.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7253    5.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572    4.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890    4.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693    5.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769    4.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    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  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 12 32  1  0  0  0  0
  6 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  2 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  1  0  0  0  0
 44 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 39 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

     RDKit          3D

122129  0  0  0  0  0  0  0  0999 V2000
    1.4575    1.3258    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.4155    0.9831 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2134    2.4474    0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    2.3673   -0.5260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3387    3.0740   -0.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    2.2970   -0.9138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4771    2.3527    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    2.6716   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3437    1.9564   -1.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2461    2.9182   -2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597    3.9980   -1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289    1.5336   -2.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8143    0.1168   -2.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643   -0.6469   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -0.3589   -0.5218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1716    0.7778   -1.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4320    1.0608   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4192   -0.0457   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -1.3713   -0.9239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8248   -1.8674   -2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5545   -2.3768   -0.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0182   -2.1844   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8081   -1.7896    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1571   -1.7280    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2006   -1.3940    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1732   -2.0940   -1.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8265   -2.4159   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0354   -2.0577    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5591   -1.9545    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3982   -1.5439   -0.3985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8303   -2.6528   -1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    2.4766   -2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    2.9893   -1.2897 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6446    4.2773   -1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    3.1256   -0.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1977    3.5147   -1.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    1.7512    0.1706 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4585    1.5993    1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    0.6510    0.6307 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3860   -0.4333    1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767   -1.2531    1.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5980   -1.8375    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -2.5988   -0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558   -0.5996    1.8629 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8108   -0.7847    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447   -1.4526    1.6703 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8418   -0.4794    1.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8651   -1.1229    2.6045 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7291   -0.0754    3.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2854    0.7331    2.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216   -1.9436    1.6126 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1147   -1.1365    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411   -2.9981    1.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2190   -3.3724   -0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5256   -3.7353    1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    0.8967    2.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6330    1.5856    2.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.2857    0.7221 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7112    2.6919    0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    0.4587    2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    2.3079    2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    1.2601    2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    0.4592    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    1.2864   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5098    1.4147    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    3.2114    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188    2.5901    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    3.7854   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121    2.6058   -3.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    1.7157   -3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    0.0942   -2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7882   -2.1185   -2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60122  1  0
M  END


  Mrv1533004251515202D          

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M  END
> <DATABASE_ID>
NP0256270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O19/c1-17-34(59-38-33(52)30(49)35(25(14-43)58-38)60-37-31(50)28(47)27(46)24(13-42)57-37)29(48)32(51)36(55-17)56-20-5-9-40(16-44)19(12-20)3-4-23-22(40)6-8-39(2)21(7-10-41(23,39)53)18-11-26(45)54-15-18/h11,16-17,19-25,27-38,42-43,46-53H,3-10,12-15H2,1-2H3

> <INCHI_KEY>
FVGAIDYBUPPONG-UHFFFAOYSA-N

> <FORMULA>
C41H62O19

> <MOLECULAR_WEIGHT>
858.928

> <EXACT_MASS>
858.388529776

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
87.80471001696101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-2.1651660366666645

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.776646982737908

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182625065989026

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
301.05

> <JCHEM_REFRACTIVITY>
200.12860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      17.636   4.751   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.597   3.032   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.480  -2.127   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.573   3.667   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.167   7.377   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.160   6.199   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.676   6.471   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.668   5.293   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.184   5.564   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.199   7.919   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.715   8.190   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      22.238   9.638   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      21.245  10.816   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      21.769  12.264   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.776  13.441   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      19.260  13.170   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      23.284  12.535   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      23.808  13.984   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      24.277  11.358   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      25.793  11.629   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      23.754   9.909   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      24.747   8.732   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      19.206   9.096   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      19.729  10.545   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      17.690   8.825   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12   16                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   24                                             
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   15   19   25                                             
CONECT   25   24                                                            
CONECT   26   21   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   26                                                       
CONECT   32   12    6                                                       
CONECT   33    4   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    2   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   59                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   57                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   46   56                                                  
CONECT   56   55                                                            
CONECT   57   44   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   39   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₉

Average Mass

858.9280 Da

Monoisotopic Mass

858.38853 Da

IUPAC Name

5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

Traditional Name

5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C41H62O19/c1-17-34(59-38-33(52)30(49)35(25(14-43)58-38)60-37-31(50)28(47)27(46)24(13-42)57-37)29(48)32(51)36(55-17)56-20-5-9-40(16-44)19(12-20)3-4-23-22(40)6-8-39(2)21(7-10-41(23,39)53)18-11-26(45)54-15-18/h11,16-17,19-25,27-38,42-43,46-53H,3-10,12-15H2,1-2H3

InChI Key

FVGAIDYBUPPONG-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
Asclepias curassavica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
Oligosaccharide
19-oxosteroid
Oxosteroid
14-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
2-furanone
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Dihydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Acetal
Monocarboxylic acid or derivatives
Organic oxygen compound
Aldehyde
Alcohol
Organic oxide
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	-0.89	ALOGPS
logP	-2.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	301.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	200.13 m³·mol⁻¹	ChemAxon
Polarizability	87.8 Å³	ChemAxon
Number of Rings	8	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

85091849

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-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde (NP0256270)

MOL for NP0256270 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D MOL for NP0256270 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D SDF for NP0256270 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D-SDF for NP0256270 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

PDB for NP0256270 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D PDB for NP0256270 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

SMILES for NP0256270 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

INCHI for NP0256270 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

Structure for NP0256270 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D Structure for NP0256270 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)