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Showing NP-Card for (-)-erythro-Anethole glycol 1-glucoside (NP0335982)

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Record Information
Version2.0
Created at2024-09-11 04:10:19 UTC
Updated at2024-09-11 04:10:19 UTC
NP-MRD IDNP0335982
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-erythro-Anethole glycol 1-glucoside
Description Based on a literature review very few articles have been published on (-)-erythro-Anethole glycol 1-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335982 ((-)-erythro-Anethole glycol 1-glucoside)


  Mrv2104 05262306422D          

 24 25  0  0  0  0            999 V2000
   -1.1387   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -2.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -2.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    0.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    1.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    2.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    1.7047    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
  3  9  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 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
Download

3D MOL for NP0335982 ((-)-erythro-Anethole glycol 1-glucoside)

Download
3D SDF for NP0335982 ((-)-erythro-Anethole glycol 1-glucoside)

  Mrv2104 05262306422D          

 24 25  0  0  0  0            999 V2000
   -1.1387   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -2.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -2.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    0.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    1.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    2.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    1.7047    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
  3  9  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 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C(OC1OC(CO)C(O)C(O)C1O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1/C16H24O8/c1-8(18)15(9-3-5-10(22-2)6-4-9)24-16-14(21)13(20)12(19)11(7-17)23-16/h3-6,8,11-21H,7H2,1-2H3

> <INCHI_KEY>
IBLFDTIZHJLTIF-UHFFFAOYNA-N

> <FORMULA>
C16H24O8

> <MOLECULAR_WEIGHT>
344.36

> <EXACT_MASS>
344.147117733

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.809563735722335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.9363707800000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.176676468593476

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207227075825225

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836976308126

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
82.1317

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335982 ((-)-erythro-Anethole glycol 1-glucoside)
Download
PDB for NP0335982 ((-)-erythro-Anethole glycol 1-glucoside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.126  -3.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.791  -2.274   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.542  -3.044   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.542  -4.583   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.791  -5.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.126  -4.583   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.457  -5.352   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.874  -0.735   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.874  -2.274   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.208  -3.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.539  -2.272   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.208  -4.583   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.791  -4.583   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.876   0.735   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.182   1.550   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.128   3.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.766   3.813   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.540   2.997   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.484   1.458   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.789   0.643   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.897   3.721   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.712   5.352   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.431   3.906   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.791   3.182   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6   13                                                       
CONECT    8    9   14                                                       
CONECT    9    3    8   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7                                                            
CONECT   14    8   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Download
3D PDB for NP0335982 ((-)-erythro-Anethole glycol 1-glucoside)
Download
SMILES for NP0335982 ((-)-erythro-Anethole glycol 1-glucoside)
COC1=CC=C(C=C1)C(OC1OC(CO)C(O)C(O)C1O)C(C)O
Download
INCHI for NP0335982 ((-)-erythro-Anethole glycol 1-glucoside)
InChI=1/C16H24O8/c1-8(18)15(9-3-5-10(22-2)6-4-9)24-16-14(21)13(20)12(19)11(7-17)23-16/h3-6,8,11-21H,7H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H24O8
Average Mass344.3600 Da
Monoisotopic Mass344.14712 Da
IUPAC Name2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C(OC1OC(CO)C(O)C(O)C1O)C(C)O
InChI Identifier
InChI=1/C16H24O8/c1-8(18)15(9-3-5-10(22-2)6-4-9)24-16-14(21)13(20)12(19)11(7-17)23-16/h3-6,8,11-21H,7H2,1-2H3
InChI KeyIBLFDTIZHJLTIF-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP-0.94ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area128.84 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity82.13 m³·mol⁻¹ChemAxon
Polarizability34.81 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 IDNot Available
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