NP-MRD: Showing NP-Card for 5,4'-Dihydroxy-6,7-methylenedioxyisoflavone (NP0051471)

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Record Information

Version

2.0

Created at

2022-04-27 22:49:32 UTC

Updated at

2022-04-27 22:49:32 UTC

NP-MRD ID

NP0051471

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,4'-Dihydroxy-6,7-methylenedioxyisoflavone

Description

Irilone, also known as irolone, belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, irilone is considered to be a flavonoid lipid molecule. Irilone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Irilone has been detected, but not quantified in, herbs and spices and tea. This could make irilone a potential biomarker for the consumption of these foods. 5,4'-Dihydroxy-6,7-methylenedioxyisoflavone is found in Iris domestica, Iris germanica , Iris leptophylla, Iris nigricans, Iris pseudopumila, Iris sofarana, Iris soforana, Lophira lanceolata, Medicago truncatula, Ochna calodendron and Trifolium pratense . 5,4'-Dihydroxy-6,7-methylenedioxyisoflavone was first documented in 2003 (PMID: 12567273). A hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4' (PMID: 19003948) (PMID: 20349151) (PMID: 21495101) (PMID: 22388969).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -0.2579    1.3070   -0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.2560   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -0.5306    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -0.1296    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -0.1624    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    0.2121    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0638    0.6366   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3958    1.0335   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    0.6671   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    0.2965   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.6561    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -1.9761    1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -1.2544    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355   -1.6298    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737   -0.8940    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    0.2573   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    0.6521   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    1.8281   -1.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -0.1011   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    0.7831   -0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    0.1340   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589   -1.0761    0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -0.5025    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855    0.1807    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5777    2.0284   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    1.0120   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    0.3336   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -2.2862    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -2.5336    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    2.3715   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -0.0507   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827    0.7936    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4 10  1  0
 10  9  2  0
  4  3  1  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19  2  1  0
  2  1  2  0
  9  7  1  0
  2  3  1  0
 19 13  1  0
 22 15  1  0
  8 25  1  0
  6 24  1  0
  5 23  1  0
 10 27  1  0
  9 26  1  0
 11 28  1  0
 14 29  1  0
 21 31  1  0
 21 32  1  0
 18 30  1  0
M  END


  Mrv0541 05061307232D          

 22 25  0  0  0  0            999 V2000
    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    2.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 21 12  1  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051471

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1=COC2=CC3=C(OCO3)C(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2

> <INCHI_KEY>
NUGRQNBDTZWXTP-UHFFFAOYSA-N

> <FORMULA>
C16H10O6

> <MOLECULAR_WEIGHT>
298.247

> <EXACT_MASS>
298.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.092793441426416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-7-(4-hydroxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.0036711789999995

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.258123892631746

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.649837450164254

> <JCHEM_PKA_STRONGEST_BASIC>
-4.389651421988771

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
75.4689

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
irilone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.926   5.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.592   8.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.260   6.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.926   9.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.554   5.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.260   8.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.593   9.003   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.925   8.233   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.925   3.613   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.459   3.907   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.459   6.399   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   11   12                                                       
CONECT    6   10   20                                                       
CONECT    7   21   22                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    4   17                                                  
CONECT   10    6    8   14                                                  
CONECT   11    5   13   20                                                  
CONECT   12    5   16   21                                                  
CONECT   13   11   14   15                                                  
CONECT   14   10   13   18                                                  
CONECT   15   13   16   19                                                  
CONECT   16   12   15   22                                                  
CONECT   17    9                                                            
CONECT   18   14                                                            
CONECT   19   15                                                            
CONECT   20    6   11                                                       
CONECT   21    7   12                                                       
CONECT   22    7   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

View in JSmol

Synonyms

Value	Source
5,4'-Dihydroxy-6,7-methylenedioxyisoflavone	ChEBI
9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g]-1-benzopyran-8-one	ChEBI
Irolone	ChEBI
9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one, 9ci	HMDB

Chemical Formula

C₁₆H₁₀O₆

Average Mass

298.2470 Da

Monoisotopic Mass

298.04774 Da

IUPAC Name

9-hydroxy-7-(4-hydroxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

Traditional Name

irilone

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=COC2=CC3=C(OCO3)C(O)=C2C1=O

InChI Identifier

InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2

InChI Key

NUGRQNBDTZWXTP-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
Iris domestica	LOTUS Database	35616633
Iris germanica	Plant	KNApSAcK
Iris leptophylla	LOTUS Database	35616633
Iris nigricans	LOTUS Database	35616633
Iris pseudopumila	LOTUS Database	35616633
Iris sofarana	LOTUS Database	35616633
Iris soforana	Plant	KNApSAcK
Lophira lanceolata	LOTUS Database	35616633
Medicago truncatula	Plant	KNApSAcK
Ochna calodendron	Plant	KNApSAcK
Trifolium pratense	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
Benzodioxole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:5970 )
oxacycle (CHEBI:5970 )
hydroxyisoflavone (CHEBI:5970 )
isoflavones (C10467 )
Isoflavonoids (C10467 )
Isoflavonoids (LMPK12050383 )

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	2.69	ALOGPS
logP	3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.65	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	75.47 m³·mol⁻¹	ChemAxon
Polarizability	29.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033820

DrugBank ID

Not Available

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Irilone

METLIN ID

Not Available

PubChem Compound

5281779

PDB ID

Not Available

ChEBI ID

5970

Good Scents ID

Not Available

References

General References

Wollenweber E, Stevens JF, Klimo K, Knauft J, Frank N, Gerhauser C: Cancer chemopreventive in vitro activities of isoflavones isolated from Iris germanica. Planta Med. 2003 Jan;69(1):15-20. doi: 10.1055/s-2003-37030. [PubMed:12567273 ]
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Showing NP-Card for 5,4'-Dihydroxy-6,7-methylenedioxyisoflavone (NP0051471)

MOL for NP0051471 (5,4'-Dihydroxy-6,7-methylenedioxyisoflavone)

3D MOL for NP0051471 (5,4'-Dihydroxy-6,7-methylenedioxyisoflavone)

3D SDF for NP0051471 (5,4'-Dihydroxy-6,7-methylenedioxyisoflavone)

3D-SDF for NP0051471 (5,4'-Dihydroxy-6,7-methylenedioxyisoflavone)

PDB for NP0051471 (5,4'-Dihydroxy-6,7-methylenedioxyisoflavone)

3D PDB for NP0051471 (5,4'-Dihydroxy-6,7-methylenedioxyisoflavone)

SMILES for NP0051471 (5,4'-Dihydroxy-6,7-methylenedioxyisoflavone)

INCHI for NP0051471 (5,4'-Dihydroxy-6,7-methylenedioxyisoflavone)

Structure for NP0051471 (5,4'-Dihydroxy-6,7-methylenedioxyisoflavone)

3D Structure for NP0051471 (5,4'-Dihydroxy-6,7-methylenedioxyisoflavone)