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Showing NP-Card for Glucosyringic acid (NP0047760)

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Record Information
Version2.0
Created at2022-03-17 20:45:30 UTC
Updated at2022-03-17 20:45:31 UTC
NP-MRD IDNP0047760
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlucosyringic acid
Description Glucosyringic acid is found in Foeniculum vulgare , Brassica napus, Celastrus orbiculatus, Cladogynos orientalis, Eupatorium chinense, Eurycorymbus cavaleriei, Linaria vulgaris MILL. , Molineria crassifolia and Prunus ssiori.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047760 (Glucosyringic acid)


  Mrv0541 02241216592D          

 25 26  0  0  0  0            999 V2000
   -0.2587   -3.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -3.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    0.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    1.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    3.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  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
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
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3D MOL for NP0047760 (Glucosyringic acid)

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3D SDF for NP0047760 (Glucosyringic acid)

  Mrv0541 02241216592D          

 25 26  0  0  0  0            999 V2000
   -0.2587   -3.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -3.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    0.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    1.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    3.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  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
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)

> <INCHI_KEY>
BLKMDORKRDACEI-UHFFFAOYSA-N

> <FORMULA>
C15H20O10

> <MOLECULAR_WEIGHT>
360.3133

> <EXACT_MASS>
360.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.99617566422313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.2561472223333336

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.199887087122312

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8748979775031454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092366207709

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
80.36590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047760 (Glucosyringic acid)
Download
PDB for NP0047760 (Glucosyringic acid)
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  O   UNK     0      -0.483  -5.639   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.844  -4.852   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.202  -5.639   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.804  -0.272   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.165  -1.059   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.850  -1.059   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.490  -0.272   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.202  -0.988   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.202  -2.562   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.844  -3.349   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.483  -2.562   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.483  -0.988   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.844  -0.272   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.844   1.299   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.713   1.929   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.998   1.216   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.286   1.929   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.565   1.216   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.850   1.929   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.566   4.212   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.713   3.352   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.998   4.212   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.286   3.352   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.565   4.070   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.998   5.639   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2                                                            
CONECT    4    5   12                                                       
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    2    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    4   11   13                                                  
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   15   20   22                                                  
CONECT   22   21   23   25                                                  
CONECT   23   17   22   24                                                  
CONECT   24   23                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

Download
3D PDB for NP0047760 (Glucosyringic acid)
Download
SMILES for NP0047760 (Glucosyringic acid)
COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C(O)=O
Download
INCHI for NP0047760 (Glucosyringic acid)
InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)
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Synonyms
ValueSource
GlucosyringateGenerator
Chemical FormulaC15H20O10
Average Mass360.3133 Da
Monoisotopic Mass360.10565 Da
IUPAC Name3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid
Traditional Name3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid
CAS Registry Number33228-65-8
SMILES
COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)
InChI KeyBLKMDORKRDACEI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anethum foeniculumPlant
Brassica napusLOTUS Database
Celastrus orbiculatusLOTUS Database
Cladogynos orientalisLOTUS Database
Eupatorium chinenseLOTUS Database
Eurycorymbus cavalerieiLOTUS Database
Foeniculum vulgareFooDB
Linaria vulgarisPlant
Molineria crassifoliaLOTUS Database
Prunus ssioriLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassNot Available
Direct ParentDihydrofurans  
Alternative Parents
Substituents
  • Dihydrofuran
    • 

  • Organic disulfide
    • 

  • Oxacycle
    • 

  • Sulfenyl compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP-0.86ALOGPS
logP-1.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.14 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity80.37 m³·mol⁻¹ChemAxon
Polarizability34 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 IDFDB012010  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14132338  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available