NP-MRD: Showing NP-Card for Ochnaflavone 4'-methyl ether (NP0054384)

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Record Information

Version

2.0

Created at

2022-04-28 00:45:10 UTC

Updated at

2022-04-28 00:45:10 UTC

NP-MRD ID

NP0054384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ochnaflavone 4'-methyl ether

Description

4'-O-Methylochnaflavone belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Ochnaflavone 4'-methyl ether is found in Ochna squarrosa. 4'-O-Methylochnaflavone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522252D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004171522252D          

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 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H20O10/c1-38-24-7-4-16(26-14-23(37)31-21(35)10-18(33)12-29(31)41-26)8-27(24)39-19-5-2-15(3-6-19)25-13-22(36)30-20(34)9-17(32)11-28(30)40-25/h2-14,32-35H,1H3

> <INCHI_KEY>
PRQWQWSKFNQAOG-UHFFFAOYSA-N

> <FORMULA>
C31H20O10

> <MOLECULAR_WEIGHT>
552.491

> <EXACT_MASS>
552.105646844

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
56.102133131317956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]phenyl}-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.389879012000001

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.857631994549654

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.27673236961511

> <JCHEM_PKA_STRONGEST_BASIC>
-3.710681488595412

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
148.51199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]phenyl}-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27   16                                                       
CONECT   29    6   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   33   41                                                  
CONECT   41   40   29                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₀O₁₀

Average Mass

552.4910 Da

Monoisotopic Mass

552.10565 Da

IUPAC Name

2-{4-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]phenyl}-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

2-{4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]phenyl}-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C31H20O10/c1-38-24-7-4-16(26-14-23(37)31-21(35)10-18(33)12-29(31)41-26)8-27(24)39-19-5-2-15(3-6-19)25-13-22(36)30-20(34)9-17(32)11-28(30)40-25/h2-14,32-35H,1H3

InChI Key

PRQWQWSKFNQAOG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ochna squarrosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Diphenylether
Chromone
Diaryl ether
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	5.22	ALOGPS
logP	5.39	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	148.51 m³·mol⁻¹	ChemAxon
Polarizability	56.1 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

5384799

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ochnaflavone 4'-methyl ether (NP0054384)

MOL for NP0054384 (Ochnaflavone 4'-methyl ether)

3D MOL for NP0054384 (Ochnaflavone 4'-methyl ether)

3D SDF for NP0054384 (Ochnaflavone 4'-methyl ether)

3D-SDF for NP0054384 (Ochnaflavone 4'-methyl ether)

PDB for NP0054384 (Ochnaflavone 4'-methyl ether)

3D PDB for NP0054384 (Ochnaflavone 4'-methyl ether)

SMILES for NP0054384 (Ochnaflavone 4'-methyl ether)

INCHI for NP0054384 (Ochnaflavone 4'-methyl ether)

Structure for NP0054384 (Ochnaflavone 4'-methyl ether)

3D Structure for NP0054384 (Ochnaflavone 4'-methyl ether)