NP-MRD: Showing NP-Card for 5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione (NP0161747)

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Record Information

Version

2.0

Created at

2022-09-02 20:00:05 UTC

Updated at

2022-09-02 20:00:05 UTC

NP-MRD ID

NP0161747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione

Description

5,6'-Dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-4H,4'H-[3,7'-bichromene]-4,4'-dione belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. 5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione is found in Stephania tetrandra. Based on a literature review very few articles have been published on 5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-4H,4'H-[3,7'-bichromene]-4,4'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222002D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022222002D          

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    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 15 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
  7 42  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=CC(O)=C(C(OC)=C2O1)C1=C(OC2=CC(OC)=CC(O)=C2C1=O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O10/c1-39-19-9-5-17(6-10-19)26-16-23(35)22-15-25(37)29(34(42-4)33(22)43-26)30-31(38)28-24(36)13-21(41-3)14-27(28)44-32(30)18-7-11-20(40-2)12-8-18/h5-16,36-37H,1-4H3

> <INCHI_KEY>
OJNWGSSJVRDSGL-UHFFFAOYSA-N

> <FORMULA>
C34H26O10

> <MOLECULAR_WEIGHT>
594.572

> <EXACT_MASS>
594.152597037

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
61.60145846169212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-4H,4'H-[3,7'-bichromene]-4,4'-dione

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
5.0417964706666645

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.434987437408513

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.884102321438631

> <JCHEM_PKA_STRONGEST_BASIC>
-4.233443234649955

> <JCHEM_POLAR_SURFACE_AREA>
129.98000000000002

> <JCHEM_REFRACTIVITY>
162.15109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.963  -1.673   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   41                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   38                                                  
CONECT   16   15   17   36                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   18                                                       
CONECT   26   17   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   27   36                                                  
CONECT   36   35   16   37                                                  
CONECT   37   36                                                            
CONECT   38   15   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   11   42                                                  
CONECT   42   41    7                                                       
CONECT   43    6   44                                                       
CONECT   44   43    3                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₆O₁₀

Average Mass

594.5720 Da

Monoisotopic Mass

594.15260 Da

IUPAC Name

5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-4H,4'H-[3,7'-bichromene]-4,4'-dione

Traditional Name

5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=CC(O)=C(C(OC)=C2O1)C1=C(OC2=CC(OC)=CC(O)=C2C1=O)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C34H26O10/c1-39-19-9-5-17(6-10-19)26-16-23(35)22-15-25(37)29(34(42-4)33(22)43-26)30-31(38)28-24(36)13-21(41-3)14-27(28)44-32(30)18-7-11-20(40-2)12-8-18/h5-16,36-37H,1-4H3

InChI Key

OJNWGSSJVRDSGL-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Stephania tetrandra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

7-O-methylisoflavones

Alternative Parents

Substituents

7-o-methylisoflavone
8-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
Isoflavone
6-hydroxyflavonoid
Hydroxyisoflavonoid
5-hydroxyflavonoid
Chromone
1-benzopyran
Benzopyran
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
1-hydroxy-4-unsubstituted benzenoid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	4.97	ALOGPS
logP	5.04	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	6.88	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	162.15 m³·mol⁻¹	ChemAxon
Polarizability	61.6 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

162900302

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione (NP0161747)

MOL for NP0161747 (5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

3D MOL for NP0161747 (5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

3D SDF for NP0161747 (5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

3D-SDF for NP0161747 (5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

PDB for NP0161747 (5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

3D PDB for NP0161747 (5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

SMILES for NP0161747 (5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

INCHI for NP0161747 (5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

Structure for NP0161747 (5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

3D Structure for NP0161747 (5,6'-dihydroxy-7,8'-dimethoxy-2,2'-bis(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)