NP-MRD: Showing NP-Card for 10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde (NP0248019)

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Record Information

Version

2.0

Created at

2022-09-07 10:05:45 UTC

Updated at

2022-09-07 10:05:46 UTC

NP-MRD ID

NP0248019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde

Description

10,22-Dihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacos-1(25)-ene-14-carbaldehyde belongs to the class of organic compounds known as 19-oxosteroids. These are steroid derivatives carrying a C=O group at the 19-position of the steroid skeleton. 10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde is found in Asclepias tuberosa. 10,22-Dihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacos-1(25)-ene-14-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161507242D          

 49 56  0  0  0  0            999 V2000
   -2.2759   -5.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -3.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -3.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -2.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -2.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210   -1.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808   -0.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3194   -0.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 36 37  1  0  0  0  0
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 22 38  1  0  0  0  0
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 46 47  2  0  0  0  0
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M  END

     RDKit          3D

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 45 94  1  0
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 36 86  1  0
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 40 88  1  0
M  END


  Mrv1533004161507242D          

 49 56  0  0  0  0            999 V2000
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   -3.1997   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8703   -4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -4.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -3.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -4.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -3.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -4.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315   -3.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783   -4.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -5.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -4.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -5.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -5.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -5.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -5.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -5.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -5.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -5.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -5.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912   -1.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927   -1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118   -2.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
 30 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(OC2OC(CO)C(O)C(O)C2O)C2(O)OC3CC4(C=O)C5CCC6(C)C(CCC6(O)C5CC=C4CC3OC2O1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H48O14/c1-16-9-25(48-30-29(41)28(40)27(39)24(13-36)46-30)35(43)31(45-16)47-22-11-18-3-4-21-20(33(18,15-37)12-23(22)49-35)5-7-32(2)19(6-8-34(21,32)42)17-10-26(38)44-14-17/h3,10,15-16,19-25,27-31,36,39-43H,4-9,11-14H2,1-2H3

> <INCHI_KEY>
ZNURLGCTNWVTID-UHFFFAOYSA-N

> <FORMULA>
C35H48O14

> <MOLECULAR_WEIGHT>
692.755

> <EXACT_MASS>
692.304406226

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.307839542423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.21249926766666766

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.445899447905143

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.180258542414131

> <JCHEM_PKA_STRONGEST_BASIC>
0.30165336583035407

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
166.78689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.248  -9.466   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.791  -8.968   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.493  -7.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.036  -6.959   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.739  -5.448   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.898  -4.435   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.356  -4.933   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.515  -3.919   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.973  -4.417   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.132  -3.404   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.218  -2.408   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.378  -1.395   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.760  -1.911   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.463  -0.400   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.601  -2.924   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.143  -2.426   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.124  -7.972   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.421  -6.461   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.581  -7.474   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.741  -8.488   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.198  -7.990   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.358  -9.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.655  -7.492   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.496  -6.479   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.815  -8.505   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.113  -6.994   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.570  -6.497   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.730  -7.510   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.184  -6.038   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.259  -7.326   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.906  -8.723   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.777  -9.771   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.432  -9.021   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.294 -10.555   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.975  -9.518   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.677 -11.029   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.220 -11.527   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.060 -10.514   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.603 -11.012   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.443  -9.999   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.986 -10.496   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.174  -9.483   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.631  -9.981   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.009  -5.981   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.361  -4.583   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.490  -3.536   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.306  -2.007   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.835  -4.286   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.538  -5.797   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18   19   42                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25   38                                             
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   33                                             
CONECT   29   28                                                            
CONECT   30   28   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   25   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   22   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   20   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   17   43                                                  
CONECT   43   42    2                                                       
CONECT   44   30   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   44                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₈O₁₄

Average Mass

692.7550 Da

Monoisotopic Mass

692.30441 Da

IUPAC Name

10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde

Traditional Name

10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC1CC(OC2OC(CO)C(O)C(O)C2O)C2(O)OC3CC4(C=O)C5CCC6(C)C(CCC6(O)C5CC=C4CC3OC2O1)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C35H48O14/c1-16-9-25(48-30-29(41)28(40)27(39)24(13-36)46-30)35(43)31(45-16)47-22-11-18-3-4-21-20(33(18,15-37)12-23(22)49-35)5-7-32(2)19(6-8-34(21,32)42)17-10-26(38)44-14-17/h3,10,15-16,19-25,27-31,36,39-43H,4-9,11-14H2,1-2H3

InChI Key

ZNURLGCTNWVTID-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Asclepias tuberosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 19-oxosteroids. These are steroid derivatives carrying a C=O group at the 19-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

19-oxosteroids

Alternative Parents

Substituents

19-oxosteroid
14-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Para-dioxane
2-furanone
Oxane
Monosaccharide
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Lactone
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
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
logP	0.07	ALOGPS
logP	-0.21	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	166.79 m³·mol⁻¹	ChemAxon
Polarizability	72.31 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

85286518

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde (NP0248019)

MOL for NP0248019 (10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde)

3D MOL for NP0248019 (10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde)

3D SDF for NP0248019 (10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde)

3D-SDF for NP0248019 (10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde)

PDB for NP0248019 (10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde)

3D PDB for NP0248019 (10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde)

SMILES for NP0248019 (10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde)

INCHI for NP0248019 (10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde)

Structure for NP0248019 (10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde)

3D Structure for NP0248019 (10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde)