NP-MRD: Showing NP-Card for 14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one (NP0255774)

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Record Information

Version

2.0

Created at

2022-09-07 20:23:01 UTC

Updated at

2022-09-07 20:23:01 UTC

NP-MRD ID

NP0255774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one

Description

14'-({4,5-Dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-2'(9'),18'-dien-3'-one belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 14'-({4,5-Dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-2'(9'),18'-dien-3'-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522052D          

 53 60  0  0  0  0            999 V2000
    8.5863    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -0.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582   -0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    2.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    0.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    1.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    2.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    3.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    3.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    4.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    4.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    3.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    4.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    4.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    5.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    6.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    5.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    4.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834    4.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -1.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352    1.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406    1.9563    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  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
 16 17  2  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
 24 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 43  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  2  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

107114  0  0  0  0  0  0  0  0999 V2000
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    4.1908   -0.3573   -2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6630    3.1569   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    2.2003   -3.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596    1.4233   -3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785    3.2328   -2.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620    4.9633   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0
 37 36  1  0
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 31 25  1  0
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 48  4  1  0
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 44100  1  0
 45101  1  0
 23 77  1  1
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 22 76  1  0
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 18 71  1  0
 16 68  1  0
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 15 67  1  6
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 11 64  1  0
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  9 62  1  6
 10 63  1  0
  7 60  1  1
  8 61  1  0
  6 59  1  1
  4 58  1  1
  2 57  1  1
  1 54  1  0
  1 55  1  0
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 52106  1  6
 53107  1  0
 50104  1  6
 51105  1  0
 48102  1  6
 49103  1  0
 30 83  1  0
 30 84  1  0
 30 85  1  0
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 27 80  1  0
 27 81  1  0
 26 78  1  0
 26 79  1  0
 41 96  1  1
 42 97  1  0
 39 94  1  1
 40 95  1  0
M  END


  Mrv1533004171522052D          

 53 60  0  0  0  0            999 V2000
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    7.7723    0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -0.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582   -0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    2.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    0.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0848    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    1.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    2.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    3.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    3.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    4.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    4.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    3.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    4.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    4.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    5.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    6.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    5.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    4.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834    4.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -1.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352    1.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406    1.9563    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  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
 16 17  2  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
 24 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 43  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  2  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC2(OC3C(C2CO)C2=C(C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CC2)C3=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O16/c1-13-11-49-37(33(47)25(13)41)20(10-38)24-18-6-7-19-17(23(18)28(44)31(24)53-37)5-4-15-8-16(39)9-22(36(15,19)3)51-35-32(27(43)21(40)12-48-35)52-34-30(46)29(45)26(42)14(2)50-34/h4,13-14,16-17,19-22,24-27,29-35,38-43,45-47H,5-12H2,1-3H3

> <INCHI_KEY>
MQZAFJLDPZJMKO-UHFFFAOYSA-N

> <FORMULA>
C37H54O16

> <MOLECULAR_WEIGHT>
754.823

> <EXACT_MASS>
754.341185659

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.46807616821344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-2.196789669333336

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.396298341214642

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.900580620079289

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750475570398815

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
179.76410000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      16.028   1.269   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.508   1.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.965  -0.421   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.445  -0.671   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.469   0.520   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.778  -0.856   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.255  -0.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.006   0.896   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.374   1.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.606   3.125   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.403   4.088   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.483   1.128   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.792  -0.248   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.255  -0.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.563  -1.714   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.026  -1.803   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.180  -0.517   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.642  -0.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.204   0.681   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.741   0.591   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.487   2.057   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.025   2.146   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.716   3.522   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.870   4.809   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.332   4.720   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.514   6.006   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.177   7.382   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.669   8.669   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.715   7.472   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.406   8.848   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.561   6.185   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.098   6.275   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.790   7.651   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.943   8.938   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.635  10.314   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.788  11.600   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.172  10.403   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.863  11.779   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.018   9.117   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.556   9.206   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.327   7.740   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.173   6.454   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.871   0.859   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.562   2.236   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.408   0.949   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.100   2.325   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.637   2.415   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.887  -1.331   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.655  -2.853   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.013   1.961   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.452   3.396   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.532   2.211   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      14.076   3.652   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   50                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   48                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13   47                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33   42                                                  
CONECT   42   41                                                            
CONECT   43   22   17   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   14   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   12                                                       
CONECT   48   13    7   49                                                  
CONECT   49   48                                                            
CONECT   50    5   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₄O₁₆

Average Mass

754.8230 Da

Monoisotopic Mass

754.34119 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1COC2(OC3C(C2CO)C2=C(C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CC2)C3=O)C(O)C1O

InChI Identifier

InChI=1S/C37H54O16/c1-13-11-49-37(33(47)25(13)41)20(10-38)24-18-6-7-19-17(23(18)28(44)31(24)53-37)5-4-15-8-16(39)9-22(36(15,19)3)51-35-32(27(43)21(40)12-48-35)52-34-30(46)29(45)26(42)14(2)50-34/h4,13-14,16-17,19-22,24-27,29-35,38-43,45-47H,5-12H2,1-3H3

InChI Key

MQZAFJLDPZJMKO-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
24-hydroxysteroid
23-hydroxysteroid
21-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
15-oxosteroid
Oxosteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
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	-0.73	ALOGPS
logP	-2.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	179.76 m³·mol⁻¹	ChemAxon
Polarizability	77.47 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one (NP0255774)

MOL for NP0255774 (14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

3D MOL for NP0255774 (14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

3D SDF for NP0255774 (14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

3D-SDF for NP0255774 (14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

PDB for NP0255774 (14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

3D PDB for NP0255774 (14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

SMILES for NP0255774 (14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

INCHI for NP0255774 (14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

Structure for NP0255774 (14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)

3D Structure for NP0255774 (14'-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-one)