NP-MRD: Showing NP-Card for 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol (NP0288945)

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Record Information

Version

2.0

Created at

2022-09-09 18:53:37 UTC

Updated at

2022-09-09 18:53:37 UTC

NP-MRD ID

NP0288945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol

Description

2-({[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}oxane-3,4,5-triol belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol is found in Rubus niveus. 2-({[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121518182D          

 43 46  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 42  1  0  0  0  0
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M  END

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M  END


  Mrv0541 04121518182D          

 43 46  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    2.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    4.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    4.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    5.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    6.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    7.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    6.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    7.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690    5.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    5.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272    3.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    1.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  2  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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  1  0  0  0  0
 21 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
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1C(=C)CCC2C(C)(COC3OC(COC4OC(CO)C(O)C4O)C(O)C(O)C3O)C(O)CCC12C)=CCO

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O12/c1-16(10-12-32)5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-41-29-27(39)25(37)24(36)20(43-29)14-40-28-26(38)23(35)19(13-33)42-28/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3

> <INCHI_KEY>
SAIOSKKYQVZFSU-UHFFFAOYSA-N

> <FORMULA>
C31H52O12

> <MOLECULAR_WEIGHT>
616.745

> <EXACT_MASS>
616.345877114

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.43938141174763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.26360812666666633

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.488230132560837

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.941844004390955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044720353715

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
154.20810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl]methoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.798   2.627   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.788   3.807   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.261   5.254   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.251   6.433   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724   7.881   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.208   8.148   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.681   9.595   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.201  10.020   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.147  11.559   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.870  12.420   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.978  13.956   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.594  12.085   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.018  13.566   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.542  10.872   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.081  10.926   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.768   6.166   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.757   7.346   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.294   4.719   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.811   4.451   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.304   3.539   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.831   2.092   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   42                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15   16   38                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
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   23   31                                                  
CONECT   31   30                                                            
CONECT   32   20   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   18   37                                                  
CONECT   37   36                                                            
CONECT   38   14   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    8   13   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₁₂

Average Mass

616.7450 Da

Monoisotopic Mass

616.34588 Da

IUPAC Name

2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}oxane-3,4,5-triol

Traditional Name

2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl]methoxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(CCC1C(=C)CCC2C(C)(COC3OC(COC4OC(CO)C(O)C4O)C(O)C(O)C3O)C(O)CCC12C)=CCO

InChI Identifier

InChI=1S/C31H52O12/c1-16(10-12-32)5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-41-29-27(39)25(37)24(36)20(43-29)14-40-28-26(38)23(35)19(13-33)42-28/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3

InChI Key

SAIOSKKYQVZFSU-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
Rubus niveus	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
Labdane diterpenoid
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Oxane
Fatty acyl
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
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	0.14	ALOGPS
logP	-0.26	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	154.21 m³·mol⁻¹	ChemAxon
Polarizability	66.44 Å³	ChemAxon
Number of Rings	4	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

76401234

PDB ID

Not Available

ChEBI ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol (NP0288945)

MOL for NP0288945 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol)

3D MOL for NP0288945 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol)

3D SDF for NP0288945 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol)

3D-SDF for NP0288945 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol)

PDB for NP0288945 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol)

3D PDB for NP0288945 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol)

SMILES for NP0288945 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol)

INCHI for NP0288945 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol)

Structure for NP0288945 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol)

3D Structure for NP0288945 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol)