NP-MRD: Showing NP-Card for 2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether (NP0060881)

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Record Information

Version

2.0

Created at

2022-04-28 05:51:18 UTC

Updated at

2022-04-28 05:51:18 UTC

NP-MRD ID

NP0060881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether

Description

5-Hydroxy-2-(4-{5-[(2S)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenoxy}phenyl)-7-methoxy-4H-chromen-4-one 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''. 2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether is found in Ochna beddomei . Based on a literature review very few articles have been published on 5-hydroxy-2-(4-{5-[(2S)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenoxy}phenyl)-7-methoxy-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207512D          

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M  END

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  Mrv1652304282207512D          

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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  6  0  0  0
 12 13  2  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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 31 37  2  0  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 41  1  0  0  0  0
  1 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(OC)C=C3O2)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H26O10/c1-38-20-11-22(34)32-24(36)15-27(42-30(32)13-20)17-4-7-19(8-5-17)41-29-10-18(6-9-26(29)40-3)28-16-25(37)33-23(35)12-21(39-2)14-31(33)43-28/h4-15,28,34-35H,16H2,1-3H3/t28-/m0/s1

> <INCHI_KEY>
UBNKQCCLTGJOCZ-NDEPHWFRSA-N

> <FORMULA>
C33H26O10

> <MOLECULAR_WEIGHT>
582.561

> <EXACT_MASS>
582.152597037

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
59.3775223757632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-{5-[(2S)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenoxy}phenyl)-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.810086040666667

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.710615310710123

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3456335268339075

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6508321185182937

> <JCHEM_POLAR_SURFACE_AREA>
129.98000000000002

> <JCHEM_REFRACTIVITY>
155.85250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-{5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenoxy}phenyl)-7-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -16.004   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -17.338   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -14.670   8.470   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
CONECT    1    2    6   42                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   27                                                       
CONECT   34   32   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   31   38                                                  
CONECT   38   37                                                            
CONECT   39   35   40                                                       
CONECT   40   39                                                            
CONECT   41    3                                                            
CONECT   42    1   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₂₆O₁₀

Average Mass

582.5610 Da

Monoisotopic Mass

582.15260 Da

IUPAC Name

5-hydroxy-2-(4-{5-[(2S)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenoxy}phenyl)-7-methoxy-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-{5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenoxy}phenyl)-7-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(OC)C=C3O2)=C(OC)C=C1

InChI Identifier

InChI=1S/C33H26O10/c1-38-20-11-22(34)32-24(36)15-27(42-30(32)13-20)17-4-7-19(8-5-17)41-29-10-18(6-9-26(29)40-3)28-16-25(37)33-23(35)12-21(39-2)14-31(33)43-28/h4-15,28,34-35H,16H2,1-3H3/t28-/m0/s1

InChI Key

UBNKQCCLTGJOCZ-NDEPHWFRSA-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 beddomei	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
7-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
Flavanone
5-hydroxyflavonoid
Flavan
Diphenylether
Diaryl ether
Chromone
1-benzopyran
Benzopyran
Chromane
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	4.95	ALOGPS
logP	5.81	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.35	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	155.85 m³·mol⁻¹	ChemAxon
Polarizability	59.38 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	Yes	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

162934430

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether (NP0060881)

MOL for NP0060881 (2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether)

3D MOL for NP0060881 (2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether)

3D SDF for NP0060881 (2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether)

3D-SDF for NP0060881 (2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether)

PDB for NP0060881 (2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether)

3D PDB for NP0060881 (2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether)

SMILES for NP0060881 (2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether)

INCHI for NP0060881 (2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether)

Structure for NP0060881 (2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether)

3D Structure for NP0060881 (2,3-Dihydroochnaflavone 7,4',7'''-O-trimethyl ether)