NP-MRD: Showing NP-Card for (2s,3s,4r,5r)-2-{[(1r,3as,3bs,5ar,6s,7s,9ar,9bs,11ar)-1-ethenyl-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy}oxane-3,4,5-triol (NP0251476)

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Record Information

Version

2.0

Created at

2022-09-07 14:41:19 UTC

Updated at

2022-09-07 14:41:20 UTC

NP-MRD ID

NP0251476

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4r,5r)-2-{[(1r,3as,3bs,5ar,6s,7s,9ar,9bs,11ar)-1-ethenyl-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy}oxane-3,4,5-triol

Description

Pregnedioside a 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. Based on a literature review very few articles have been published on Pregnedioside a.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216412D          

 32 36  0  0  1  0            999 V2000
    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
    3.0683   -2.4895    0.0000 C   0  0  1  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
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  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
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383    0.0521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9504    0.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6064    0.6828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8867    1.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    0.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2625    1.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  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  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  1  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6 31  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
    6.0261    3.5990    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    2.6950   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944    1.3138   -0.2185 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7598    1.2312    1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    0.3917    0.5655 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7724    0.2632    0.3797 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0898   -1.4986   -0.1534 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8319   -0.3251    0.8980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7397    0.4650    2.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582    1.3410    2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060    1.2491    1.2859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6732    2.0992    0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2497   -0.1214    0.8268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4889   -0.1217   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -1.0998    1.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2307   -1.5597    2.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -2.8430   -0.7923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6721   -2.7848   -2.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -3.4532   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -2.4685   -1.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -1.1180   -1.0194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1923   -0.0609   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6532    0.0730   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0848    3.5224    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6080    0.7884    2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2790   -1.0798    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    0.7136    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    0.8938    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2921   -2.0908    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -0.7642   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    0.3111    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    2.3788    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284    1.3151    3.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8016    1.6773    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4829    2.1643   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2049   -0.5120    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8430   -1.8130    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -1.0181   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.9759   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -0.3579   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0196    3.0708   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  6
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  3 36  1  6
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  1 33  1  0
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M  END


  Mrv1652309072216412D          

 32 36  0  0  1  0            999 V2000
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  1  2  2  0  0  0  0
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 31 32  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0251476

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C=C

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O6/c1-4-14-5-7-16-15-6-8-18-23(32-24-22(30)21(29)20(28)13-31-24)19(27)10-12-26(18,3)17(15)9-11-25(14,16)2/h4,14-24,27-30H,1,5-13H2,2-3H3/t14-,15-,16-,17-,18-,19-,20+,21+,22-,23-,24-,25+,26+/m0/s1

> <INCHI_KEY>
NUEYXLIGUBUGOA-HUAOEKKVSA-N

> <FORMULA>
C26H42O6

> <MOLECULAR_WEIGHT>
450.616

> <EXACT_MASS>
450.298139072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.00938954338527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-2-{[(1S,2R,5S,6S,7R,10S,11S,14R,15R)-14-ethenyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
2.724717092333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.341646211093497

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.241159169980246

> <JCHEM_PKA_STRONGEST_BASIC>
-3.155653570807476

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
120.04469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R)-2-{[(1S,2R,5S,6S,7R,10S,11S,14R,15R)-14-ethenyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.377  -0.716   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.893  -0.445   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.886  -1.622   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.402  -1.351   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.925   0.097   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.441   0.368   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.932   1.274   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.455   2.723   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.416   1.003   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.423   2.181   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20                                                            
CONECT   22   11   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   10   27   28                                             
CONECT   27   26                                                            
CONECT   28   26    7   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    6    3   32                                             
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂O₆

Average Mass

450.6160 Da

Monoisotopic Mass

450.29814 Da

IUPAC Name

(2S,3S,4R,5R)-2-{[(1S,2R,5S,6S,7R,10S,11S,14R,15R)-14-ethenyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2S,3S,4R,5R)-2-{[(1S,2R,5S,6S,7R,10S,11S,14R,15R)-14-ethenyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C=C

InChI Identifier

InChI=1S/C26H42O6/c1-4-14-5-7-16-15-6-8-18-23(32-24-22(30)21(29)20(28)13-31-24)19(27)10-12-26(18,3)17(15)9-11-25(14,16)2/h4,14-24,27-30H,1,5-13H2,2-3H3/t14-,15-,16-,17-,18-,19-,20+,21+,22-,23-,24-,25+,26+/m0/s1

InChI Key

NUEYXLIGUBUGOA-HUAOEKKVSA-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
Progestogin-skeleton
Pregnane-skeleton
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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	2.72	ChemAxon
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.04 m³·mol⁻¹	ChemAxon
Polarizability	51.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

10284956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21673267

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4r,5r)-2-{[(1r,3as,3bs,5ar,6s,7s,9ar,9bs,11ar)-1-ethenyl-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy}oxane-3,4,5-triol (NP0251476)

MOL for NP0251476 ((2s,3s,4r,5r)-2-{[(1r,3as,3bs,5ar,6s,7s,9ar,9bs,11ar)-1-ethenyl-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0251476 ((2s,3s,4r,5r)-2-{[(1r,3as,3bs,5ar,6s,7s,9ar,9bs,11ar)-1-ethenyl-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0251476 ((2s,3s,4r,5r)-2-{[(1r,3as,3bs,5ar,6s,7s,9ar,9bs,11ar)-1-ethenyl-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0251476 ((2s,3s,4r,5r)-2-{[(1r,3as,3bs,5ar,6s,7s,9ar,9bs,11ar)-1-ethenyl-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy}oxane-3,4,5-triol)

PDB for NP0251476 ((2s,3s,4r,5r)-2-{[(1r,3as,3bs,5ar,6s,7s,9ar,9bs,11ar)-1-ethenyl-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0251476 ((2s,3s,4r,5r)-2-{[(1r,3as,3bs,5ar,6s,7s,9ar,9bs,11ar)-1-ethenyl-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0251476 ((2s,3s,4r,5r)-2-{[(1r,3as,3bs,5ar,6s,7s,9ar,9bs,11ar)-1-ethenyl-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0251476 ((2s,3s,4r,5r)-2-{[(1r,3as,3bs,5ar,6s,7s,9ar,9bs,11ar)-1-ethenyl-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy}oxane-3,4,5-triol)

Structure for NP0251476 ((2s,3s,4r,5r)-2-{[(1r,3as,3bs,5ar,6s,7s,9ar,9bs,11ar)-1-ethenyl-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0251476 ((2s,3s,4r,5r)-2-{[(1r,3as,3bs,5ar,6s,7s,9ar,9bs,11ar)-1-ethenyl-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy}oxane-3,4,5-triol)