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Showing NP-Card for 2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone (NP0336251)

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Record Information
Version2.0
Created at2024-09-11 05:24:00 UTC
Updated at2024-09-11 05:24:00 UTC
NP-MRD IDNP0336251
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone
Description Based on a literature review very few articles have been published on 2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336251 (2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone)


  Mrv2104 05262307562D          

 22 24  0  0  0  0            999 V2000
    2.1525   -3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -2.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -2.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -3.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
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3D MOL for NP0336251 (2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone)

Download
3D SDF for NP0336251 (2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone)

  Mrv2104 05262307562D          

 22 24  0  0  0  0            999 V2000
    2.1525   -3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -2.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -2.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -3.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(CC2(O)OC3=C(C=CC(O)=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C16H14O6/c1-21-13-5-2-9(6-12(13)18)8-16(20)15(19)11-4-3-10(17)7-14(11)22-16/h2-7,17-18,20H,8H2,1H3

> <INCHI_KEY>
HBEFLXKTZCXMQU-UHFFFAOYNA-N

> <FORMULA>
C16H14O6

> <MOLECULAR_WEIGHT>
302.282

> <EXACT_MASS>
302.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.763523471971343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-3-one

> <JCHEM_LOGP>
2.2686435026666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.64136950217569

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.554750774833079

> <JCHEM_PKA_STRONGEST_BASIC>
-4.681458599266163

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
77.55560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336251 (2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone)
Download
PDB for NP0336251 (2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone)
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       4.018  -6.762   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.449  -2.797   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.769  -4.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.058  -2.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.273  -0.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.593  -1.767   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.378  -3.749   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.233  -4.779   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.842  -4.225   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.846   3.481   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.273   1.800   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.553  -6.286   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2    5    9                                                       
CONECT    3    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5    2   13                                                       
CONECT    6    9   12                                                       
CONECT    7   10   14                                                       
CONECT    8    9   16                                                       
CONECT    9    2    6    8                                                  
CONECT   10    3    7   17                                                  
CONECT   11    4   14   15                                                  
CONECT   12    6   13   18                                                  
CONECT   13    5   12   21                                                  
CONECT   14    7   11   22                                                  
CONECT   15   11   16   19                                                  
CONECT   16    8   15   20   22                                             
CONECT   17   10                                                            
CONECT   18   12                                                            
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21    1   13                                                       
CONECT   22   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

Download
3D PDB for NP0336251 (2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone)
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SMILES for NP0336251 (2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone)
COC1=C(O)C=C(CC2(O)OC3=C(C=CC(O)=C3)C2=O)C=C1
Download
INCHI for NP0336251 (2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone)
InChI=1/C16H14O6/c1-21-13-5-2-9(6-12(13)18)8-16(20)15(19)11-4-3-10(17)7-14(11)22-16/h2-7,17-18,20H,8H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H14O6
Average Mass302.2820 Da
Monoisotopic Mass302.07904 Da
IUPAC Name2,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-3-one
Traditional Name2,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-benzofuran-3-one
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(CC2(O)OC3=C(C=CC(O)=C3)C2=O)C=C1
InChI Identifier
InChI=1/C16H14O6/c1-21-13-5-2-9(6-12(13)18)8-16(20)15(19)11-4-3-10(17)7-14(11)22-16/h2-7,17-18,20H,8H2,1H3
InChI KeyHBEFLXKTZCXMQU-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
logP2.27ChemAxon
pKa (Strongest Acidic)7.55ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity77.56 m³·mol⁻¹ChemAxon
Polarizability29.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00008069  
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