NP-MRD: Showing NP-Card for 4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one (NP0251730)

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Record Information

Version

2.0

Created at

2022-09-07 15:00:47 UTC

Updated at

2022-09-07 15:00:48 UTC

NP-MRD ID

NP0251730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one

Description

Corchorusoside A 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. Corchorusoside A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, corchorusoside a has been detected, but not quantified in, a few different foods, such as green vegetables, herbs and spices, and tea. 4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one is found in Corchorus olitorius. This could make corchorusoside a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061306432D          

 49 55  0  0  0  0            999 V2000
    4.8369    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    6.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    6.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9451    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4611    4.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19 17  1  0  0  0  0
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 27 23  1  0  0  0  0
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 30 21  1  0  0  0  0
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 32  2  1  0  0  0  0
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 32 26  1  0  0  0  0
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 33 13  1  0  0  0  0
 33 19  1  0  0  0  0
 34  8  1  0  0  0  0
 34 12  1  0  0  0  0
 34 32  1  0  0  0  0
 35  9  1  0  0  0  0
 35 20  1  0  0  0  0
 35 33  1  0  0  0  0
 36 14  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 24  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 15  1  0  0  0  0
 45 24  1  0  0  0  0
 46 16  1  0  0  0  0
 46 25  1  0  0  0  0
 47 18  1  0  0  0  0
 47 25  1  0  0  0  0
 48 23  1  0  0  0  0
 48 31  1  0  0  0  0
 49 30  1  0  0  0  0
 49 31  1  0  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
    4.8633    1.9601    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    0.8755    0.7034 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1848    0.4589    1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -0.6439    0.4242 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4332   -0.2706   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719   -1.0231    0.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.7591    0.7238   -0.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.0556    0.8513   -3.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5999    1.4419   -4.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2927   -0.4510   -3.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4891   -0.7612   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9014    0.4191    0.5981 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.6142   -0.1911    1.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12 14  1  0
 14 15  1  0
 15 16  1  1
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 17 24  1  0
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 25 26  1  0
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 28 29  1  0
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 37  2  1  0
 48 39  1  0
 33  6  1  0
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 31  9  1  0
 28 11  1  0
 26 15  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  6
  4 54  1  1
 34 88  1  0
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 39 93  1  1
 41 94  1  1
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 42 96  1  0
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 46100  1  6
 47101  1  0
 48102  1  6
 49103  1  0
  6 55  1  1
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
 10 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  6
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 14 66  1  0
 14 67  1  0
 16 68  1  0
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 17 71  1  1
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 27 79  1  0
 28 80  1  1
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 19 72  1  0
 23 73  1  0
 23 74  1  0
M  END


  Mrv0541 05061306432D          

 49 55  0  0  0  0            999 V2000
    4.8369    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    6.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    6.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247    3.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    7.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    7.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217    6.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    5.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611    4.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19 17  1  0  0  0  0
 20  5  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31 29  1  0  0  0  0
 32  2  1  0  0  0  0
 32  7  1  0  0  0  0
 32 26  1  0  0  0  0
 33  3  1  0  0  0  0
 33 13  1  0  0  0  0
 33 19  1  0  0  0  0
 34  8  1  0  0  0  0
 34 12  1  0  0  0  0
 34 32  1  0  0  0  0
 35  9  1  0  0  0  0
 35 20  1  0  0  0  0
 35 33  1  0  0  0  0
 36 14  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 24  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 15  1  0  0  0  0
 45 24  1  0  0  0  0
 46 16  1  0  0  0  0
 46 25  1  0  0  0  0
 47 18  1  0  0  0  0
 47 25  1  0  0  0  0
 48 23  1  0  0  0  0
 48 31  1  0  0  0  0
 49 30  1  0  0  0  0
 49 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C3C(O)CC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O14/c1-16-30(49-31-29(42)28(41)27(40)23(14-36)48-31)21(37)11-25(46-16)47-18-4-7-32(2)26-20(5-8-34(32,43)12-18)35(44)9-6-19(17-10-24(39)45-15-17)33(35,3)13-22(26)38/h10,16,18-23,25-31,36-38,40-44H,4-9,11-15H2,1-3H3

> <INCHI_KEY>
AYNLZHBTPQZZSO-UHFFFAOYSA-N

> <FORMULA>
C35H54O14

> <MOLECULAR_WEIGHT>
698.7949

> <EXACT_MASS>
698.351356436

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
73.83396184834488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{7,11,17-trihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.067627242666667

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.193996523133913

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181446740279165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565216359

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999992

> <JCHEM_REFRACTIVITY>
168.48980000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{7,11,17-trihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.029   8.636   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.184  -0.886   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.007   5.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.043  10.991   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.151   0.643   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.022   7.459   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.530   6.553   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.559  11.262   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.459  -1.751   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.491   4.833   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.082  12.711   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.599  12.982   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.591  11.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.537   7.730   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.068  10.356   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.051  12.168   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.046   6.824   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.509  -3.290   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.090  13.888   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.122  14.430   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.107  12.075   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.466   5.469   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.764   4.702   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.675  -0.806   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.498   6.011   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.552  10.085   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.061   9.179   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4    7   18                                                       
CONECT    5    8   20                                                       
CONECT    6    9   19                                                       
CONECT    7    4   32                                                       
CONECT    8    5   34                                                       
CONECT    9    6   35                                                       
CONECT   10   17   24                                                       
CONECT   11   21   25                                                       
CONECT   12   18   34                                                       
CONECT   13   22   33                                                       
CONECT   14   23   36                                                       
CONECT   15   17   45                                                       
CONECT   16    1   30   46                                                  
CONECT   17   10   15   19                                                  
CONECT   18    4   12   47                                                  
CONECT   19    6   17   33                                                  
CONECT   20    5   26   35                                                  
CONECT   21   11   30   37                                                  
CONECT   22   13   26   38                                                  
CONECT   23   14   27   48                                                  
CONECT   24   10   39   45                                                  
CONECT   25   11   46   47                                                  
CONECT   26   20   22   32                                                  
CONECT   27   23   28   40                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   31   42                                                  
CONECT   30   16   21   49                                                  
CONECT   31   29   48   49                                                  
CONECT   32    2    7   26   34                                             
CONECT   33    3   13   19   35                                             
CONECT   34    8   12   32   43                                             
CONECT   35    9   20   33   44                                             
CONECT   36   14                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   24                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45   15   24                                                       
CONECT   46   16   25                                                       
CONECT   47   18   25                                                       
CONECT   48   23   31                                                       
CONECT   49   30   31                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₄

Average Mass

698.7949 Da

Monoisotopic Mass

698.35136 Da

IUPAC Name

4-{7,11,17-trihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{7,11,17-trihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C3C(O)CC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C35H54O14/c1-16-30(49-31-29(42)28(41)27(40)23(14-36)48-31)21(37)11-25(46-16)47-18-4-7-32(2)26-20(5-8-34(32,43)12-18)35(44)9-6-19(17-10-24(39)45-15-17)33(35,3)13-22(26)38/h10,16,18-23,25-31,36-38,40-44H,4-9,11-15H2,1-3H3

InChI Key

AYNLZHBTPQZZSO-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
Corchorus olitorius	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

Not Available

Substituents

Not Available

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	-1.2	ALOGPS
logP	-1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	168.49 m³·mol⁻¹	ChemAxon
Polarizability	73.83 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

HMDB0032823

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010799

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

78200850

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one (NP0251730)

MOL for NP0251730 (4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D MOL for NP0251730 (4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D SDF for NP0251730 (4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D-SDF for NP0251730 (4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

PDB for NP0251730 (4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D PDB for NP0251730 (4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

SMILES for NP0251730 (4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

INCHI for NP0251730 (4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

Structure for NP0251730 (4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D Structure for NP0251730 (4-{3a,5a,10-trihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)