NP-MRD: Showing NP-Card for 2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (NP0177077)

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Record Information

Version

2.0

Created at

2022-09-03 14:51:40 UTC

Updated at

2022-09-03 14:51:40 UTC

NP-MRD ID

NP0177077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

Description

2-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one is found in Leucas aspera. 2-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251523472D          

 55 60  0  0  0  0            999 V2000
   -0.4733   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6465   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
  7 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 34 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0177077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C(CCC2(C)C3CCC(C)(C=C)C=C3C(=O)CC12)OC1OC(CO)C(O)C(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O17/c1-6-37(4)9-7-17-16(12-37)18(41)11-22-36(2,3)23(8-10-38(17,22)5)54-35-32(29(47)25(43)20(14-40)52-35)55-34-31(49)28(46)26(44)21(53-34)15-50-33-30(48)27(45)24(42)19(13-39)51-33/h6,12,17,19-35,39-40,42-49H,1,7-11,13-15H2,2-5H3

> <INCHI_KEY>
IJHQXIGMGPMLPO-UHFFFAOYSA-N

> <FORMULA>
C38H60O17

> <MOLECULAR_WEIGHT>
788.881

> <EXACT_MASS>
788.383050472

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.36356123521199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-1.3351093853333342

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.313459106367361

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847468715046752

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
188.06620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -0.883  -5.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -6.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.673  -2.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.673  -4.840   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.121  -4.313   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.184  -7.851   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.746  -3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.516  -5.184   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.746  -6.517   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.516  -7.851   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.746  -9.185   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.206  -9.185   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.056  -7.851   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.826  -9.185   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.826  -6.517   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.366  -6.517   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.056  -5.184   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.826  -3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.366  -3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.136  -5.184   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.676  -5.184   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.446  -6.517   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.676  -7.851   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.446  -9.185   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.676 -10.518   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.446 -11.852   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.676 -13.186   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.446 -14.519   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.986 -11.852   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.756 -13.186   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -11.756 -10.518   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -13.296 -10.518   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -10.986  -9.185   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.756  -7.851   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.446  -3.850   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.986  -3.850   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.676  -2.516   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.446  -1.183   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.136  -2.516   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.366  -1.183   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   21                                             
CONECT    3    2                                                            
CONECT    4    2    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   21                                             
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   16                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   12   17                                                       
CONECT   17   16    9   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    2    7                                                  
CONECT   22    4   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   54                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   50                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50   36   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   34   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₀O₁₇

Average Mass

788.8810 Da

Monoisotopic Mass

788.38305 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)C(CCC2(C)C3CCC(C)(C=C)C=C3C(=O)CC12)OC1OC(CO)C(O)C(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H60O17/c1-6-37(4)9-7-17-16(12-37)18(41)11-22-36(2,3)23(8-10-38(17,22)5)54-35-32(29(47)25(43)20(14-40)52-35)55-34-31(49)28(46)26(44)21(53-34)15-50-33-30(48)27(45)24(42)19(13-39)51-33/h6,12,17,19-35,39-40,42-49H,1,7-11,13-15H2,2-5H3

InChI Key

IJHQXIGMGPMLPO-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
Leucas aspera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Oligosaccharide
Diterpenoid
Pimarane diterpenoid
Hydrophenanthrene
Phenanthrene
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Organic oxide
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Aldehyde
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.51	ALOGPS
logP	-1.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	188.07 m³·mol⁻¹	ChemAxon
Polarizability	81.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73123332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (NP0177077)

MOL for NP0177077 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

3D MOL for NP0177077 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

3D SDF for NP0177077 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

3D-SDF for NP0177077 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

PDB for NP0177077 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

3D PDB for NP0177077 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

SMILES for NP0177077 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

INCHI for NP0177077 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

Structure for NP0177077 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

3D Structure for NP0177077 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)