NP-MRD: Showing NP-Card for 4'-O-Methylequol (NP0339422)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 21:45:40 UTC

Updated at

2024-09-11 21:45:40 UTC

NP-MRD ID

NP0339422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-O-Methylequol

Description

4'-O-Methylequol belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on 4'-O-Methylequol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272300172D          

 19 21  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
    3.7915   -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
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@H]1COC2=CC(O)=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1/C16H16O3/c1-18-15-6-3-11(4-7-15)13-8-12-2-5-14(17)9-16(12)19-10-13/h2-7,9,13,17H,8,10H2,1H3/t13-/s2

> <INCHI_KEY>
FPRFNXQLWQOWED-UGPWUYPHNA-N

> <FORMULA>
C16H16O3

> <MOLECULAR_WEIGHT>
256.301

> <EXACT_MASS>
256.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.20169750826981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.337571933333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.78650158069888

> <JCHEM_PKA_STRONGEST_BASIC>
-4.536621229697962

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
73.4425

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
1

$$$$

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  C   UNK     0       7.077  -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                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14   16                                                  
CONECT   16    7   15                                                       
CONECT   17    3   19                                                       
CONECT   18   12                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₆O₃

Average Mass

256.3010 Da

Monoisotopic Mass

256.10994 Da

IUPAC Name

(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

Traditional Name

(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@H]1COC2=CC(O)=CC=C2C1

InChI Identifier

InChI=1/C16H16O3/c1-18-15-6-3-11(4-7-15)13-8-12-2-5-14(17)9-16(12)19-10-13/h2-7,9,13,17H,8,10H2,1H3/t13-/s2

InChI Key

FPRFNXQLWQOWED-UGPWUYPHNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylated isoflavonoids

Alternative Parents

Substituents

4p-methoxyisoflavonoid
Hydroxyisoflavonoid
Isoflavanol
Isoflavan
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.34	ChemAxon
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.44 m³·mol⁻¹	ChemAxon
Polarizability	28.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4'-O-Methylequol (NP0339422)

MOL for NP0339422 (4'-O-Methylequol)

3D MOL for NP0339422 (4'-O-Methylequol)

3D SDF for NP0339422 (4'-O-Methylequol)

3D-SDF for NP0339422 (4'-O-Methylequol)

PDB for NP0339422 (4'-O-Methylequol)

3D PDB for NP0339422 (4'-O-Methylequol)

SMILES for NP0339422 (4'-O-Methylequol)

INCHI for NP0339422 (4'-O-Methylequol)

Structure for NP0339422 (4'-O-Methylequol)

3D Structure for NP0339422 (4'-O-Methylequol)