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Showing NP-Card for 2'-O-Methylglabridin (NP0335099)

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Record Information
Version2.0
Created at2024-09-10 23:53:22 UTC
Updated at2024-09-10 23:53:23 UTC
NP-MRD IDNP0335099
Secondary Accession NumbersNone
Natural Product Identification
Common Name2'-O-Methylglabridin
Description Based on a literature review very few articles have been published on 2'-O-Methylglabridin.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335099 (2'-O-Methylglabridin)


  Mrv2104 05262302252D          

 25 28  0  0  0  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 19 16  2  0  0  0  0
 20 13  2  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
Download

3D MOL for NP0335099 (2'-O-Methylglabridin)

Download
3D SDF for NP0335099 (2'-O-Methylglabridin)

  Mrv2104 05262302252D          

 25 28  0  0  0  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 19 16  2  0  0  0  0
 20 13  2  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=CC(O)=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1/C21H22O4/c1-21(2)9-8-17-18(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(22)11-19(16)23-3/h4-9,11,14,22H,10,12H2,1-3H3

> <INCHI_KEY>
IIZFTELYWMLCKS-UHFFFAOYNA-N

> <FORMULA>
C21H22O4

> <MOLECULAR_WEIGHT>
338.403

> <EXACT_MASS>
338.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.9079059921314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl}-3-methoxyphenol

> <JCHEM_LOGP>
4.238195335333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.71417750040877

> <JCHEM_PKA_STRONGEST_BASIC>
-4.393932216630198

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
97.83589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{8,8-dimethyl-2H,3H,4H-pyrano[2,3-f]chromen-3-yl}-3-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335099 (2'-O-Methylglabridin)
Download
PDB for NP0335099 (2'-O-Methylglabridin)
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       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.366   0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   23                                                            
CONECT    4    7   13                                                       
CONECT    5    6   15                                                       
CONECT    6    5   16                                                       
CONECT    7    4   18                                                       
CONECT    8    9   17                                                       
CONECT    9    8   21                                                       
CONECT   10   13   14                                                       
CONECT   11   15   19                                                       
CONECT   12   14   24                                                       
CONECT   13    4   10   20                                                  
CONECT   14   10   12   16                                                  
CONECT   15    5   11   22                                                  
CONECT   16    6   14   19                                                  
CONECT   17    8   18   20                                                  
CONECT   18    7   17   25                                                  
CONECT   19   11   16   23                                                  
CONECT   20   13   17   24                                                  
CONECT   21    1    2    9   25                                             
CONECT   22   15                                                            
CONECT   23    3   19                                                       
CONECT   24   12   20                                                       
CONECT   25   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

Download
3D PDB for NP0335099 (2'-O-Methylglabridin)
Download
SMILES for NP0335099 (2'-O-Methylglabridin)
COC1=C(C=CC(O)=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1
Download
INCHI for NP0335099 (2'-O-Methylglabridin)
InChI=1/C21H22O4/c1-21(2)9-8-17-18(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(22)11-19(16)23-3/h4-9,11,14,22H,10,12H2,1-3H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC21H22O4
Average Mass338.4030 Da
Monoisotopic Mass338.15181 Da
IUPAC Name4-{8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl}-3-methoxyphenol
Traditional Name4-{8,8-dimethyl-2H,3H,4H-pyrano[2,3-f]chromen-3-yl}-3-methoxyphenol
CAS Registry NumberNot Available
SMILES
COC1=C(C=CC(O)=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1
InChI Identifier
InChI=1/C21H22O4/c1-21(2)9-8-17-18(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(22)11-19(16)23-3/h4-9,11,14,22H,10,12H2,1-3H3
InChI KeyIIZFTELYWMLCKS-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
logP4.24ChemAxon
pKa (Strongest Acidic)9.71ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity97.84 m³·mol⁻¹ChemAxon
Polarizability36.91 ųChemAxon
Number of Rings4ChemAxon
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 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