NP-MRD: Showing NP-Card for 6-{[3a-carboxy-6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid (NP0315822)

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Record Information

Version

2.0

Created at

2022-09-11 14:38:48 UTC

Updated at

2022-09-11 14:38:48 UTC

NP-MRD ID

NP0315822

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[3a-carboxy-6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid

Description

6-{[11-Carboxy-2,6,6,15-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-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-{[11-Carboxy-2,6,6,15-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511382D          

 66 72  0  0  0  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    1.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8810   -3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4128   -3.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -3.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886   -4.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -3.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4128   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 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
  9 20  1  0  0  0  0
 12 20  1  0  0  0  0
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 35 51  1  0  0  0  0
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 31 54  1  0  0  0  0
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 30 58  1  0  0  0  0
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 26 61  1  0  0  0  0
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 61 64  1  0  0  0  0
 22 64  1  0  0  0  0
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 65 66  1  0  0  0  0
 16 66  1  0  0  0  0
M  END

     RDKit          3D

138144  0  0  0  0  0  0  0  0999 V2000
   13.4730   -0.6778   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1662   -1.9196    2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8164   -1.5357   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8129   -0.2752   -1.7899 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8494    0.6120   -2.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452    0.6542   -1.3506 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1476    1.4091   -2.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    2.0162   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241511382D          

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M  END
> <DATABASE_ID>
NP0315822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)C)C1CCC2(C(O)=O)C3=C(CCC12C)C1(C)CCC(OC2OC(C(OC4OC(C(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)=O)C(O)C2O)C(O)=O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O19/c1-20(2)9-8-10-21(3)22-14-18-47(43(59)60)24-11-12-26-44(4,5)27(15-16-45(26,6)23(24)13-17-46(22,47)7)62-41-31(52)29(50)35(37(66-41)39(57)58)64-42-33(54)34(32(53)36(65-42)38(55)56)63-40-30(51)28(49)25(48)19-61-40/h9,21-22,25-37,40-42,48-54H,8,10-19H2,1-7H3,(H,55,56)(H,57,58)(H,59,60)

> <INCHI_KEY>
YPXXUUWXJGOZRF-UHFFFAOYSA-N

> <FORMULA>
C47H72O19

> <MOLECULAR_WEIGHT>
941.074

> <EXACT_MASS>
940.466780098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
99.81642408929045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[11-carboxy-2,6,6,15-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.8567422009999985

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5483834586047345

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8986579072942766

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947064333580724

> <JCHEM_POLAR_SURFACE_AREA>
308.89

> <JCHEM_REFRACTIVITY>
227.27410000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[11-carboxy-2,6,6,15-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.616   3.696   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.231   3.493   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.185  -3.126   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.708  -1.678   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.224  -1.407   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.217  -2.584   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -11.733  -2.313   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.694  -4.032   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.687  -5.210   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -12.202  -4.939   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.726  -3.490   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -14.242  -3.219   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.234  -4.396   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -16.750  -4.125   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -14.711  -5.845   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -15.704  -7.022   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -13.195  -6.116   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -12.672  -7.564   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.178  -4.303   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.655  -5.752   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -9.748   0.042   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -11.263   0.313   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.755   1.219   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.716  -0.500   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.730   1.854   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.637  -3.939   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.121  -4.210   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -3.630  -5.117   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16   20                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   66                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    9   12   21                                             
CONECT   21   20                                                            
CONECT   22   17   23   24   64                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   61                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   56                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   58                                                  
CONECT   31   30   32   54                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   49                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   51                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   49                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40   48                                                  
CONECT   48   47                                                            
CONECT   49   38   33   50                                                  
CONECT   50   49                                                            
CONECT   51   35   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   31   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   28   57                                                  
CONECT   57   56                                                            
CONECT   58   30   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   26   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61   22   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   16                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Value	Source
6-{[11-carboxy-2,6,6,15-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylate	Generator
6-{[11-carboxy-2,6,6,15-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₇H₇₂O₁₉

Average Mass

941.0740 Da

Monoisotopic Mass

940.46678 Da

IUPAC Name

6-{[11-carboxy-2,6,6,15-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C)C1CCC2(C(O)=O)C3=C(CCC12C)C1(C)CCC(OC2OC(C(OC4OC(C(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)=O)C(O)C2O)C(O)=O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C47H72O19/c1-20(2)9-8-10-21(3)22-14-18-47(43(59)60)24-11-12-26-44(4,5)27(15-16-45(26,6)23(24)13-17-46(22,47)7)62-41-31(52)29(50)35(37(66-41)39(57)58)64-42-33(54)34(32(53)36(65-42)38(55)56)63-40-30(51)28(49)25(48)19-61-40/h9,21-22,25-37,40-42,48-54H,8,10-19H2,1-7H3,(H,55,56)(H,57,58)(H,59,60)

InChI Key

YPXXUUWXJGOZRF-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 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

Steroid-glucuronide-skeleton
Triterpenoid
Oligosaccharide
Steroid acid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Polyol
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	2.42	ALOGPS
logP	2.86	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	308.89 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	227.27 m³·mol⁻¹	ChemAxon
Polarizability	99.82 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

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 6-{[3a-carboxy-6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid (NP0315822)

MOL for NP0315822 (6-{[3a-carboxy-6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid)

3D MOL for NP0315822 (6-{[3a-carboxy-6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid)

3D SDF for NP0315822 (6-{[3a-carboxy-6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0315822 (6-{[3a-carboxy-6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid)

PDB for NP0315822 (6-{[3a-carboxy-6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid)

3D PDB for NP0315822 (6-{[3a-carboxy-6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid)

SMILES for NP0315822 (6-{[3a-carboxy-6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid)

INCHI for NP0315822 (6-{[3a-carboxy-6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid)

Structure for NP0315822 (6-{[3a-carboxy-6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid)

3D Structure for NP0315822 (6-{[3a-carboxy-6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-({6-carboxy-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid)