NP-MRD: Showing NP-Card for 6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid (NP0330889)

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Record Information

Version

2.0

Created at

2022-09-12 16:40:40 UTC

Updated at

2022-09-12 16:40:40 UTC

NP-MRD ID

NP0330889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

Description

6-{[14-(5-Ethyl-6-methyl-4-oxoheptan-2-yl)-13-hydroxy-2,15-dimethyl-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-13-en-5-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. 6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid is found in Pandaros acanthifolium. 6-{[14-(5-Ethyl-6-methyl-4-oxoheptan-2-yl)-13-hydroxy-2,15-dimethyl-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-13-en-5-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513322D          

 55 60  0  0  0  0            999 V2000
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2368   -4.6533    0.0000 C   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
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 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
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 41 43  1  0  0  0  0
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 47 48  1  0  0  0  0
 37 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 34 51  1  0  0  0  0
 51 52  1  0  0  0  0
 36 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

119124  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0330889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C(C)C)C(=O)CC(C)C1=C(O)C(=O)C2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O14/c1-8-22(17(2)3)25(42)15-18(4)26-29(44)30(45)27-23-10-9-20-16-21(11-13-40(20,6)24(23)12-14-41(26,27)7)53-39-34(49)32(47)35(36(55-39)37(50)51)54-38-33(48)31(46)28(43)19(5)52-38/h17-24,27-28,31-36,38-39,43-44,46-49H,8-16H2,1-7H3,(H,50,51)

> <INCHI_KEY>
JYAYQHZAGJJALE-UHFFFAOYSA-N

> <FORMULA>
C41H64O14

> <MOLECULAR_WEIGHT>
780.949

> <EXACT_MASS>
780.429606741

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.94344766652081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[14-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-13-hydroxy-2,15-dimethyl-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-5-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.6645763836666703

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.225187102954248

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.46453750415823

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182611623524

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999995

> <JCHEM_REFRACTIVITY>
196.19510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[14-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-13-hydroxy-2,15-dimethyl-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-5-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.320  -5.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.151  -4.015   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.892  -8.295   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      21.849  -7.509   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      23.888  -5.789   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.412  -4.341   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.881  -6.967   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      26.397  -6.696   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      24.358  -8.415   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      25.351  -9.592   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      22.842  -8.686   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      22.319 -10.135   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      19.394  -2.529   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      17.301  -8.322   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      15.785  -8.593   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      18.294  -9.499   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   31                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   31                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   18   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   12   17   32                                             
CONECT   32   31                                                            
CONECT   33   23   34                                                       
CONECT   34   33   35   51                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   53                                                  
CONECT   37   36   38   49                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   39   48                                                  
CONECT   48   47                                                            
CONECT   49   37   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   34   52                                                  
CONECT   52   51                                                            
CONECT   53   36   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
6-{[14-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-13-hydroxy-2,15-dimethyl-12-oxotetracyclo[8.7.0.0,.0,]heptadec-13-en-5-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylate	Generator
6-{[14-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-13-hydroxy-2,15-dimethyl-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-5-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₄₁H₆₄O₁₄

Average Mass

780.9490 Da

Monoisotopic Mass

780.42961 Da

IUPAC Name

6-{[14-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-13-hydroxy-2,15-dimethyl-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-5-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C(C)C)C(=O)CC(C)C1=C(O)C(=O)C2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C41H64O14/c1-8-22(17(2)3)25(42)15-18(4)26-29(44)30(45)27-23-10-9-20-16-21(11-13-40(20,6)24(23)12-14-41(26,27)7)53-39-34(49)32(47)35(36(55-39)37(50)51)54-38-33(48)31(46)28(43)19(5)52-38/h17-24,27-28,31-36,38-39,43-44,46-49H,8-16H2,1-7H3,(H,50,51)

InChI Key

JYAYQHZAGJJALE-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
Pandaros acanthifolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety 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

Steroid glucuronide conjugates

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
Steroid-glucuronide-skeleton
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
Hydroxysteroid
16-hydroxysteroid
15-oxosteroid
Oxosteroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
O-glycosyl compound
Glycosyl compound
Pyran
Oxane
Secondary alcohol
Ketone
Polyol
Carboxylic acid derivative
Carboxylic acid
Enol
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	2.63	ALOGPS
logP	3.66	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	196.2 m³·mol⁻¹	ChemAxon
Polarizability	84.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75254174

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid (NP0330889)

MOL for NP0330889 (6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid)

3D MOL for NP0330889 (6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid)

3D SDF for NP0330889 (6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for NP0330889 (6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid)

PDB for NP0330889 (6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid)

3D PDB for NP0330889 (6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid)

SMILES for NP0330889 (6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid)

INCHI for NP0330889 (6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid)

Structure for NP0330889 (6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid)

3D Structure for NP0330889 (6-{[1-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid)