NP-MRD: Showing NP-Card for 3a,5a-dihydroxy-7-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0246345)

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Record Information

Version

2.0

Created at

2022-09-07 07:47:06 UTC

Updated at

2022-09-07 07:47:07 UTC

NP-MRD ID

NP0246345

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

7,11-Dihydroxy-5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-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. Based on a literature review very few articles have been published on 7,11-dihydroxy-5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209472D          

 58 65  0  0  0  0            999 V2000
    0.3191  -11.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994  -10.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675  -10.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -9.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840   -8.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -7.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355   -7.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -7.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -8.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -6.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -6.0873    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
   -1.7507   -4.6807    0.0000 C   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
   -3.0946   -4.1952    0.0000 O   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
    1.2751   -0.5107    0.0000 O   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
    3.4311   -0.8509    0.0000 C   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
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -0.8839    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
    0.9660   -3.4691    0.0000 O   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
   -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
   -0.6870   -5.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -6.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -6.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -8.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -9.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -9.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446  -10.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249  -11.0832    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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 14 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 19 46  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  0  0  0  0
 13 48  1  0  0  0  0
 48 49  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  0  0  0  0
  7 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
   -7.3659    3.2061    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5971    2.0573    0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7094    1.4856   -0.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3004    1.3889   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938    0.5494   -0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2519    1.0690    0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    0.2390   -0.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3655   -0.0755    0.9659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7860    0.5319    2.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    0.2522    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -0.3146   -0.7254 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7173   -0.3151   -0.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461   -1.5230   -0.9710 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0990   -1.7212   -2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022   -0.9592   -2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265   -1.7180   -1.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8771   -2.8515   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001   -3.9990   -1.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778   -0.8346   -0.8453 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7926   -1.5804   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6423   -1.2663    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196    0.2177    0.6683 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3798    0.3798    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3844    0.9038   -0.4695 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8246    0.7461   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096    0.2295   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8370    0.2015   -1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6877   -0.2324   -2.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1379    0.7248   -0.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9175    1.0765    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9471    2.3611   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341    2.1319   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3577    0.8654    0.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0924    1.3342    2.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -0.0201    0.3763 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7275   -0.8179    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -2.2301    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -2.2930   -0.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3116   -3.6662   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -1.6576    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.3163   -1.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    0.9730   -1.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2431    2.4014   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982    0.2322    1.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229   -0.6483    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9545   -1.0578    1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1660    0.0382   -0.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4775   -0.0217    0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2274   -0.6340   -0.8287 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2709    0.3663   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0110    0.8308   -0.0610 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -12.4012    2.6277   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9028   -1.7518   -0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0393    3.9640    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4176    2.9418    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4175    3.6209    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3644    2.0346   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477    2.4370   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    0.9867   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335   -0.4483   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -0.6584   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -1.1977    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    1.2484    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.3376    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    1.2976    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -1.3793   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -2.3180   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -2.7907   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6991   -1.5670    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0081   -0.4983    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8499    0.6149   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8611   -0.1233   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8998    0.5179    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9613    2.1720    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    2.9076   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784    2.7876    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0246345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(C)OC(CC2OC)OC2C(O)CC(OC3CCC4(C=O)C5CCC6(C)C(CCC6(O)C5CCC4(O)C3)C3=CC(=O)OC3)OC2C)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O15/c1-22-37(47)31(50-5)17-35(53-22)58-39-24(3)55-36(18-32(39)51-6)57-38-23(2)54-34(16-30(38)45)56-26-7-12-41(21-44)28-8-11-40(4)27(25-15-33(46)52-20-25)10-14-43(40,49)29(28)9-13-42(41,48)19-26/h15,21-24,26-32,34-39,45,47-49H,7-14,16-20H2,1-6H3

> <INCHI_KEY>
OKKMMWPTBZXHLN-UHFFFAOYSA-N

> <FORMULA>
C43H66O15

> <MOLECULAR_WEIGHT>
822.986

> <EXACT_MASS>
822.440171425

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
89.93427922226167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,11-dihydroxy-5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_LOGP>
2.6847273220000023

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.095987630904265

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182635657932904

> <JCHEM_PKA_STRONGEST_BASIC>
0.268993753438857

> <JCHEM_POLAR_SURFACE_AREA>
198.12999999999997

> <JCHEM_REFRACTIVITY>
203.49599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7,11-dihydroxy-5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.596 -21.595   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.119 -20.146   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.126 -18.969   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.649 -17.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.343 -16.343   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.180 -14.895   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.813 -13.718   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.329 -13.989   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.852 -15.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.322 -12.811   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.798 -11.363   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.777  -7.831   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.737  -6.112   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.380  -0.953   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.454  -0.121   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.728   0.744   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.779   2.283   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.944  -0.202   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.421  -1.650   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.803  -6.476   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.229  -7.018   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.759  -9.644   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.282 -11.092   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.290 -12.269   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.226 -11.998   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.219 -13.176   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.859 -16.614   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.383 -18.063   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.899 -18.334   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.390 -19.240   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.913 -20.689   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   51                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   50                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   48                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   47                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25   44                                             
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   41                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   39                                             
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   31                                                       
CONECT   37   30   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   28   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   25   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   22   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   19                                                       
CONECT   47   17   48                                                       
CONECT   48   47   13   49                                                  
CONECT   49   48                                                            
CONECT   50   11   51                                                       
CONECT   51   50    7   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54    5   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₆O₁₅

Average Mass

822.9860 Da

Monoisotopic Mass

822.44017 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(C)OC(CC2OC)OC2C(O)CC(OC3CCC4(C=O)C5CCC6(C)C(CCC6(O)C5CCC4(O)C3)C3=CC(=O)OC3)OC2C)OC(C)C1O

InChI Identifier

InChI=1S/C43H66O15/c1-22-37(47)31(50-5)17-35(53-22)58-39-24(3)55-36(18-32(39)51-6)57-38-23(2)54-34(16-30(38)45)56-26-7-12-41(21-44)28-8-11-40(4)27(25-15-33(46)52-20-25)10-14-43(40,49)29(28)9-13-42(41,48)19-26/h15,21-24,26-32,34-39,45,47-49H,7-14,16-20H2,1-6H3

InChI Key

OKKMMWPTBZXHLN-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

Not Available

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
14-hydroxysteroid
Oxosteroid
5-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Ether
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aldehyde
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

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

75597810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a,5a-dihydroxy-7-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0246345)

MOL for NP0246345 (3a,5a-dihydroxy-7-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D MOL for NP0246345 (3a,5a-dihydroxy-7-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D SDF for NP0246345 (3a,5a-dihydroxy-7-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D-SDF for NP0246345 (3a,5a-dihydroxy-7-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

PDB for NP0246345 (3a,5a-dihydroxy-7-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D PDB for NP0246345 (3a,5a-dihydroxy-7-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

SMILES for NP0246345 (3a,5a-dihydroxy-7-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

INCHI for NP0246345 (3a,5a-dihydroxy-7-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

Structure for NP0246345 (3a,5a-dihydroxy-7-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D Structure for NP0246345 (3a,5a-dihydroxy-7-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)