Np mrd loader

Showing NP-Card for 6-O-Methylequol (NP0339423)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 21:46:01 UTC
Updated at2024-09-11 21:46:02 UTC
NP-MRD IDNP0339423
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-O-Methylequol
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339423 (6-O-Methylequol)


  Mrv2104 05272300182D          

 20 22  0  0  0  0            999 V2000
    0.9336   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2191    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -0.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -1.1020    0.0000 C   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 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  6  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
Download

3D MOL for NP0339423 (6-O-Methylequol)

Download
3D SDF for NP0339423 (6-O-Methylequol)

  Mrv2104 05272300182D          

 20 22  0  0  0  0            999 V2000
    0.9336   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2191    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -0.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -1.1020    0.0000 C   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 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  6  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339423

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2OC[C@@H](CC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5,7-8,12,17-18H,6,9H2,1H3/t12-/s2

> <INCHI_KEY>
UIGOOLXQMJUBBW-STGVRZAANA-N

> <FORMULA>
C16H16O4

> <MOLECULAR_WEIGHT>
272.3

> <EXACT_MASS>
272.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.15343539259561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol

> <JCHEM_LOGP>
3.0340066116666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.480815035071178

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.87730963728059

> <JCHEM_PKA_STRONGEST_BASIC>
-4.55823304501348

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
75.42340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339423 (6-O-Methylequol)
Download
PDB for NP0339423 (6-O-Methylequol)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       1.743  -2.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.076  -2.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.410  -2.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.410  -0.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.076   0.253   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.743  -0.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.409   0.253   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.409   1.793   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.925   2.563   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.258   1.793   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.592   2.563   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.926   1.793   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.926   0.253   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.592  -0.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.258   0.253   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.925  -0.517   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.744  -2.827   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.259   2.563   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.259  -0.517   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.259  -2.057   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    8   16    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   10   14   16                                                  
CONECT   16    7   15                                                       
CONECT   17    3                                                            
CONECT   18   12                                                            
CONECT   19   13   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

Download
3D PDB for NP0339423 (6-O-Methylequol)
Download
SMILES for NP0339423 (6-O-Methylequol)
COC1=C(O)C=C2OC[C@@H](CC2=C1)C1=CC=C(O)C=C1
Download
INCHI for NP0339423 (6-O-Methylequol)
InChI=1/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5,7-8,12,17-18H,6,9H2,1H3/t12-/s2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC16H16O4
Average Mass272.3000 Da
Monoisotopic Mass272.10486 Da
IUPAC Name(3S)-3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol
Traditional Name(3S)-3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C2OC[C@@H](CC2=C1)C1=CC=C(O)C=C1
InChI Identifier
InChI=1/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5,7-8,12,17-18H,6,9H2,1H3/t12-/s2
InChI KeyUIGOOLXQMJUBBW-STGVRZAANA-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
logP3.03ChemAxon
pKa (Strongest Acidic)9.88ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.42 m³·mol⁻¹ChemAxon
Polarizability29.15 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available