NP-MRD: Showing NP-Card for 2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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 (NP0319049)

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Record Information

Version

2.0

Created at

2022-09-11 19:53:13 UTC

Updated at

2022-09-11 19:53:13 UTC

NP-MRD ID

NP0319049

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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-methyloxan-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-methyloxan-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 and Leucas lavandulifolia. 2-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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


  Mrv1533004171518232D          

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M  END

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M  END


  Mrv1533004171518232D          

 43 47  0  0  0  0            999 V2000
   -5.0605   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4105   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105    0.7954    0.0000 O   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
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    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
    0.2732   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -2.0625    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
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 35 36  1  0  0  0  0
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  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
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 40 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C4CCC(C)(C=C)C=C4C(=O)CC3C2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O11/c1-7-31(5)10-8-17-16(13-31)18(34)12-20-30(3,4)21(9-11-32(17,20)6)42-29-27(25(38)23(36)19(14-33)41-29)43-28-26(39)24(37)22(35)15(2)40-28/h7,13,15,17,19-29,33,35-39H,1,8-12,14H2,2-6H3

> <INCHI_KEY>
KFAKUSFWWBRWEJ-UHFFFAOYSA-N

> <FORMULA>
C32H50O11

> <MOLECULAR_WEIGHT>
610.741

> <EXACT_MASS>
610.33531243

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.83861386626155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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>
0.95

> <JCHEM_LOGP>
1.482636226999999

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.720149773421987

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100264586679497

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083769395666

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
154.10920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -9.446  -1.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.676  -2.516   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.136  -2.516   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.366  -3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.826  -3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.056  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.826  -1.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.366  -1.183   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.056   0.151   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.826   1.485   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.516   0.151   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.746   1.485   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.206   1.485   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.746  -1.183   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.516  -2.516   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.746  -3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.673  -2.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.673  -4.840   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.121  -4.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.184  -7.851   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.510  -6.723   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.742  -6.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.136  -5.184   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.366  -6.517   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.676  -5.184   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.446  -6.517   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.446  -3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.986  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   34                                             
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   29                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   25   30                                                       
CONECT   30   29   22   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   20   35                                                  
CONECT   35   34   17   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    4   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    2   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₁₁

Average Mass

610.7410 Da

Monoisotopic Mass

610.33531 Da

IUPAC Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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

Traditional Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C4CCC(C)(C=C)C=C4C(=O)CC3C2(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H50O11/c1-7-31(5)10-8-17-16(13-31)18(34)12-20-30(3,4)21(9-11-32(17,20)6)42-29-27(25(38)23(36)19(14-33)41-29)43-28-26(39)24(37)22(35)15(2)40-28/h7,13,15,17,19-29,33,35-39H,1,8-12,14H2,2-6H3

InChI Key

KFAKUSFWWBRWEJ-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
Leucas lavandulifolia	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
Diterpenoid
Pimarane diterpenoid
Hydrophenanthrene
Phenanthrene
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Aldehyde
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary 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	0.95	ALOGPS
logP	1.48	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	154.11 m³·mol⁻¹	ChemAxon
Polarizability	65.84 Å³	ChemAxon
Number of Rings	5	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

73205286

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-methyloxan-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 (NP0319049)

MOL for NP0319049 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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 NP0319049 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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 NP0319049 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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 NP0319049 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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 NP0319049 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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 NP0319049 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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 NP0319049 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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 NP0319049 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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 NP0319049 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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 NP0319049 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-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)