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Showing NP-Card for 1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane (NP0047178)

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Record Information
Version2.0
Created at2022-03-17 20:35:55 UTC
Updated at2022-03-17 20:35:55 UTC
NP-MRD IDNP0047178
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047178 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)


  Mrv0541 02241212502D          

 32 33  0  0  0  0            999 V2000
    8.6330    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7764    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4909    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2054    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9199    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6343    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3488    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0633    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4922    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4909    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9199    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0607   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7752   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4896   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4896   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2041   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 27 20  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
Download

3D MOL for NP0047178 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)

Download
3D SDF for NP0047178 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)

  Mrv0541 02241212502D          

 32 33  0  0  0  0            999 V2000
    8.6330    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7764    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4909    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2054    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9199    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6343    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3488    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0633    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4922    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4909    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9199    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0607   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7752   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4896   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4896   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2041   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 27 20  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047178

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(C)CC(C)CCC1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O7/c1-5-6-7-8-16(2)13-17(3)9-10-18-11-12-19(20(14-18)30-4)31-25-24(29)23(28)22(27)21(15-26)32-25/h11-12,14,16-17,21-29H,5-10,13,15H2,1-4H3/t16?,17?,21-,22-,23+,24-,25-/m1/s1

> <INCHI_KEY>
VFLYULAVOFVIAM-RRDRPCBCSA-N

> <FORMULA>
C25H42O7

> <MOLECULAR_WEIGHT>
454.5968

> <EXACT_MASS>
454.293053698

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.61821180370596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-[4-(3,5-dimethyldecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.332518702333332

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196043729445442

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200014899763266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
122.19389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-[4-(3,5-dimethyldecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047178 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)
Download
PDB for NP0047178 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      16.115   3.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.781   2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.781   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.115   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.449   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.449   2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.782   3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.116   2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.450   3.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.783   2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.117   3.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.451   2.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.784   3.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.118   2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.452   3.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.785   2.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.450   5.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.117   5.005   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.448   3.465   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.448   0.385   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.114   2.695   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.780   0.385   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.447  -0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.447  -1.925   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.780  -2.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.114  -1.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.114  -0.385   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.448  -2.695   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.113   0.385   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.113  -2.695   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.780  -4.235   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.779  -0.385   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19    2   21                                                       
CONECT   20    3   27                                                       
CONECT   21   19                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   20   22   26                                                  
CONECT   28   26                                                            
CONECT   29   23   32                                                       
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

Download
3D PDB for NP0047178 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)
Download
SMILES for NP0047178 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)
CCCCCC(C)CC(C)CCC1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
Download
INCHI for NP0047178 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)
InChI=1S/C25H42O7/c1-5-6-7-8-16(2)13-17(3)9-10-18-11-12-19(20(14-18)30-4)31-25-24(29)23(28)22(27)21(15-26)32-25/h11-12,14,16-17,21-29H,5-10,13,15H2,1-4H3/t16?,17?,21-,22-,23+,24-,25-/m1/s1
Download
View in JSmol
Synonyms
ValueSource
1-(4-O-b-D-Glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecaneGenerator
1-(4-O-Β-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecaneGenerator
Chemical FormulaC25H42O7
Average Mass454.5968 Da
Monoisotopic Mass454.29305 Da
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-(3,5-dimethyldecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5S,6R)-2-[4-(3,5-dimethyldecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CCCCCC(C)CC(C)CCC1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
InChI Identifier
InChI=1S/C25H42O7/c1-5-6-7-8-16(2)13-17(3)9-10-18-11-12-19(20(14-18)30-4)31-25-24(29)23(28)22(27)21(15-26)32-25/h11-12,14,16-17,21-29H,5-10,13,15H2,1-4H3/t16?,17?,21-,22-,23+,24-,25-/m1/s1
InChI KeyVFLYULAVOFVIAM-RRDRPCBCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Zingiber officinaleFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentPhenolic glycosides  
Alternative Parents
Substituents
  • Phenolic glycoside
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Alkyl glycoside
    • 

  • Hexose monosaccharide
    • 

  • O-glycosyl compound
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Fatty acyl
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.61ALOGPS
logP4.33ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area108.61 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity122.19 m³·mol⁻¹ChemAxon
Polarizability52.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007713  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available