NP-MRD: Showing NP-Card for [6-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate (NP0292835)

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Record Information

Version

2.0

Created at

2022-09-10 00:33:47 UTC

Updated at

2022-09-10 00:33:47 UTC

NP-MRD ID

NP0292835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

[6-({14-Acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-7,13-dien-3-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate 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. [6-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate is found in Sansevieria trifasciata. [6-({14-Acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-7,13-dien-3-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511182D          

 57 63  0  0  0  0            999 V2000
    1.8771    4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3077    2.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199    2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9608   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6168   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0880    2.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1805    1.4074    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
  9 30  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 54 56  1  0  0  0  0
  2 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

117123  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0292835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(OC3CC(O)CC4=CCC5C6CC=C(C(C)=O)C6(C)CCC5C34C)OC(COC(C)=O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O17/c1-16(41)22-8-9-23-21-7-6-19-12-20(43)13-27(40(19,5)24(21)10-11-39(22,23)4)55-38-35(57-37-33(50)31(48)28(45)17(2)53-37)34(30(47)26(54-38)15-51-18(3)42)56-36-32(49)29(46)25(44)14-52-36/h6,8,17,20-21,23-38,43-50H,7,9-15H2,1-5H3

> <INCHI_KEY>
BWDHCJYQGMXEHQ-UHFFFAOYSA-N

> <FORMULA>
C40H60O17

> <MOLECULAR_WEIGHT>
812.903

> <EXACT_MASS>
812.383050472

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
84.8494387175477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-3-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-1.065995537666665

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.399881290709889

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.900788632106556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7504752725924186

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
194.98970000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-3-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate

> <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       3.504   7.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.988   7.421   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.465   5.973   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.051   5.702   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.574   4.254   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.090   3.982   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.614   2.534   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.621   1.357   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.144  -0.092   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.660  -0.363   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.183  -1.811   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.699  -2.082   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.191  -2.988   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.675  -2.717   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.682  -3.895   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.834  -3.624   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.357  -2.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.365  -0.998   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.888   0.451   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.404   0.722   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.396  -0.456   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.068   0.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.873  -1.904   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.089  -2.849   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.364  -1.985   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.936  -0.506   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.881   0.710   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.406   0.499   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.301   2.137   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.151  -1.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.628   0.179   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.130   2.263   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.122   3.440   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.638   3.169   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.631   4.347   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -9.147   4.076   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.670   2.627   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.140   5.253   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.599   4.889   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.592   6.066   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.083   5.160   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.560   6.608   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.553   7.786   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.069   7.514   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.061   8.692   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.538  10.140   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.531  11.317   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.022  10.411   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.499  11.860   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.029   9.234   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.513   9.505   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.044   6.879   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.430   7.551   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.521   8.328   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.632   9.864   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.995   8.599   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.518  10.047   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   52                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   26                                             
CONECT   22   21                                                            
CONECT   23   21   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   18    9   14   31                                             
CONECT   31   30                                                            
CONECT   32    7   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    6   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43   51                                                  
CONECT   51   50                                                            
CONECT   52    4   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    2   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Value	Source
[6-({14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadeca-7,13-dien-3-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetic acid	Generator
[6-({14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-3-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₄₀H₆₀O₁₇

Average Mass

812.9030 Da

Monoisotopic Mass

812.38305 Da

IUPAC Name

[6-({14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-3-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(OC3CC(O)CC4=CCC5C6CC=C(C(C)=O)C6(C)CCC5C34C)OC(COC(C)=O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C40H60O17/c1-16(41)22-8-9-23-21-7-6-19-12-20(43)13-27(40(19,5)24(21)10-11-39(22,23)4)55-38-35(57-37-33(50)31(48)28(45)17(2)53-37)34(30(47)26(54-38)15-51-18(3)42)56-36-32(49)29(46)25(44)14-52-36/h6,8,17,20-21,23-38,43-50H,7,9-15H2,1-5H3

InChI Key

BWDHCJYQGMXEHQ-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
Sansevieria trifasciata	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
Oligosaccharide
20-oxosteroid
Androgen-skeleton
Androstane-skeleton
Hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Oxosteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Ketone
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
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	0.4	ALOGPS
logP	-1.1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.99 m³·mol⁻¹	ChemAxon
Polarizability	84.85 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-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate (NP0292835)

MOL for NP0292835 ([6-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate)

3D MOL for NP0292835 ([6-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate)

3D SDF for NP0292835 ([6-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate)

3D-SDF for NP0292835 ([6-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate)

PDB for NP0292835 ([6-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate)

3D PDB for NP0292835 ([6-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate)

SMILES for NP0292835 ([6-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate)

INCHI for NP0292835 ([6-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate)

Structure for NP0292835 ([6-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate)

3D Structure for NP0292835 ([6-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate)