NP-MRD: Showing NP-Card for (7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one (NP0179957)

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Record Information

Version

2.0

Created at

2022-09-03 18:14:33 UTC

Updated at

2022-09-03 18:14:33 UTC

NP-MRD ID

NP0179957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one

Description

(3R,5R)-3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-14-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-one belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one is found in Sansevieria cylindrica. Based on a literature review very few articles have been published on (3R,5R)-3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-14-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032220142D          

 51 56  0  0  1  0            999 V2000
    3.4760   -6.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079   -6.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -5.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594   -4.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -3.9287    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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  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
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 33 35  1  0  0  0  0
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 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 14 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 40  1  0  0  0  0
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 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
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 46101  1  0
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 47104  1  6
 48105  1  0
 48106  1  0
 49107  1  0
 49108  1  0
 51109  1  0
 51110  1  0
 51111  1  0
M  END


  Mrv1652309032220142D          

 51 56  0  0  1  0            999 V2000
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    5.3518   -5.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639   -5.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -6.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -7.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 22 33  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 14 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CO)CCC(=O)[C@@H](C)C1C(=O)CC2C3CC=C4C[C@@H](O)C[C@@H](OC5OCC(O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O13/c1-17(15-39)6-9-25(41)18(2)29-26(42)14-24-22-8-7-20-12-21(40)13-28(38(20,5)23(22)10-11-37(24,29)4)50-36-34(31(45)27(43)16-48-36)51-35-33(47)32(46)30(44)19(3)49-35/h7,17-19,21-24,27-36,39-40,43-47H,6,8-16H2,1-5H3/t17-,18-,19?,21-,22?,23?,24?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?/m1/s1

> <INCHI_KEY>
ABXNIXPADXELSI-XHGOXSGISA-N

> <FORMULA>
C38H60O13

> <MOLECULAR_WEIGHT>
724.885

> <EXACT_MASS>
724.403391992

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
77.75850114720933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R)-3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-14-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-one

> <JCHEM_LOGP>
0.739631601666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.785924307300217

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.126549814438533

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7093298766987894

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
182.59510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-14-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       6.489 -12.585   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.481 -11.408   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.958  -9.959   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.951  -8.782   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.428  -7.334   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.912  -7.062   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.388  -5.614   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.381  -4.437   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.814  -0.572   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.303  -5.217   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.408  -3.579   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.989  -2.153   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.354  -4.795   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.879  -4.585   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.824  -5.800   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.244  -7.227   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.350  -5.590   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.930  -4.163   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.872  -5.343   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.880  -6.520   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.403  -7.969   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.410  -9.146   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.919  -8.240   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.442  -9.688   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.467  -9.053   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.460  -7.876   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.990 -10.501   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.506 -10.772   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.997 -11.679   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.521 -13.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   44                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   38                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   33                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   22   18   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   17   38                                                  
CONECT   38   37   14    9   39                                             
CONECT   39   38                                                            
CONECT   40    7   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    6   45                                                  
CONECT   45   44                                                            
CONECT   46    4   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    2   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₀O₁₃

Average Mass

724.8850 Da

Monoisotopic Mass

724.40339 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H](CO)CCC(=O)[C@@H](C)C1C(=O)CC2C3CC=C4C[C@@H](O)C[C@@H](OC5OCC(O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C38H60O13/c1-17(15-39)6-9-25(41)18(2)29-26(42)14-24-22-8-7-20-12-21(40)13-28(38(20,5)23(22)10-11-37(24,29)4)50-36-34(31(45)27(43)16-48-36)51-35-33(47)32(46)30(44)19(3)49-35/h7,17-19,21-24,27-36,39-40,43-47H,6,8-16H2,1-5H3/t17-,18-,19?,21-,22?,23?,24?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?/m1/s1

InChI Key

ABXNIXPADXELSI-XHGOXSGISA-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
Sansevieria cylindrica	LOTUS Database	35616633

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
26-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
22-oxosteroid
Bile acid, alcohol, or derivatives
21-oxosteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Oxosteroid
16-oxosteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty alcohol
Fatty acyl
Oxane
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

163047168

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one (NP0179957)

MOL for NP0179957 ((7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

3D MOL for NP0179957 ((7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

3D SDF for NP0179957 ((7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

3D-SDF for NP0179957 ((7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

PDB for NP0179957 ((7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

3D PDB for NP0179957 ((7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

SMILES for NP0179957 ((7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

INCHI for NP0179957 ((7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

Structure for NP0179957 ((7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

3D Structure for NP0179957 ((7r,9r)-9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-7-hydroxy-1-[(2s,6r)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-9a,11a-dimethyl-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)