NP-MRD: Showing NP-Card for 2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one (NP0289706)

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Record Information

Version

2.0

Created at

2022-09-09 20:01:31 UTC

Updated at

2022-09-09 20:01:31 UTC

NP-MRD ID

NP0289706

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one

Description

CHEMBL3581060 belongs to the class of organic compounds known as furanoflavones. These are polycyclic aromatic compounds containing a furan ring fused to a flavan-3-one. 2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one is found in Pongamia pinnata. Based on a literature review very few articles have been published on CHEMBL3581060.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092222012D          

 26 29  0  0  0  0            999 V2000
    0.4705   -5.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -4.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -3.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -2.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.4747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -2.9802    0.0000 Cl  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  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  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
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 10 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
    5.3990   -1.9273    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -2.2787    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289   -1.2649    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    0.0324    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    1.0354    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    2.3232    0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    2.7597    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    0.7220    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    1.9847    0.0280 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -0.5981   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -0.8040   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741   -1.8828   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -2.0679   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -3.0781   -2.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   -1.1068   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -1.2532   -1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438   -0.2980   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057    0.7997   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719    1.8307    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    2.6397    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    2.0935    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565    0.9156   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -0.0247   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    0.0781   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -1.5768   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -3.2530   -0.4725 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -1.3612   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9509   -2.8877    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971   -1.3800    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624    0.2464    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    3.7542    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265    2.0143    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172    2.9007    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383   -2.6798   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   -2.1113   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140   -0.3654   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    3.5659    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    2.5035    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  8 10  1  0
 10 25  2  0
 25 26  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 25  3  1  0
 24 11  1  0
 23 15  1  0
 22 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
 12 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
M  END


  Mrv1652309092222012D          

 26 29  0  0  0  0            999 V2000
    0.4705   -5.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -4.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -3.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -2.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.4747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -2.9802    0.0000 Cl  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  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  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
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 10 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289706

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C(Cl)C(=C1Cl)C1=CC(=O)C2=CC=C3OC=CC3=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H12Cl2O5/c1-23-14-8-15(24-2)18(21)16(17(14)20)13-7-11(22)9-3-4-12-10(5-6-25-12)19(9)26-13/h3-8H,1-2H3

> <INCHI_KEY>
NFOYTTCGQYDKJB-UHFFFAOYSA-N

> <FORMULA>
C19H12Cl2O5

> <MOLECULAR_WEIGHT>
391.2

> <EXACT_MASS>
390.0061789

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
37.309962297785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-furo[2,3-h]chromen-4-one

> <JCHEM_LOGP>
4.019255320666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.138006807222908

> <JCHEM_PKA_STRONGEST_BASIC>
-2.876556309656228

> <JCHEM_POLAR_SURFACE_AREA>
57.900000000000006

> <JCHEM_REFRACTIVITY>
98.3483

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.878  -9.490   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.689  -8.181   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.962  -6.824   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.578  -6.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.306  -5.419   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.845  -5.371   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.573  -4.014   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.494  -4.110   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -1.222  -2.753   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       1.045  -4.158   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.856  -2.849   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.128  -1.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.939  -0.183   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.211   1.174   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.479  -0.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.290   1.078   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.829   1.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.557  -0.327   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.053  -0.694   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.166  -2.230   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.740  -2.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.746  -1.636   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.207  -1.588   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.395  -2.897   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.773  -5.515   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       3.312  -5.563   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   25                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   15   24                                                  
CONECT   24   23   11                                                       
CONECT   25   10    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₂Cl₂O₅

Average Mass

391.2000 Da

Monoisotopic Mass

390.00618 Da

IUPAC Name

2-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-furo[2,3-h]chromen-4-one

Traditional Name

2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(Cl)C(=C1Cl)C1=CC(=O)C2=CC=C3OC=CC3=C2O1

InChI Identifier

InChI=1S/C19H12Cl2O5/c1-23-14-8-15(24-2)18(21)16(17(14)20)13-7-11(22)9-3-4-12-10(5-6-25-12)19(9)26-13/h3-8H,1-2H3

InChI Key

NFOYTTCGQYDKJB-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
Pongamia pinnata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoflavones. These are polycyclic aromatic compounds containing a furan ring fused to a flavan-3-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Furanoflavones

Alternative Parents

Substituents

Furanoflavone
Furanoflavonoid or dihydroflavonoid
3p-methoxyflavonoid-skeleton
Chromone
M-dimethoxybenzene
Dimethoxybenzene
Benzopyran
1-benzopyran
Benzofuran
Phenoxy compound
Anisole
1,3-dichlorobenzene
Methoxybenzene
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Pyranone
Aryl halide
Benzenoid
Pyran
Monocyclic benzene moiety
Aryl chloride
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Organochloride
Organohalogen 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	4.02	ChemAxon
pKa (Strongest Acidic)	14.14	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	98.35 m³·mol⁻¹	ChemAxon
Polarizability	37.31 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58982687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122178618

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one (NP0289706)

MOL for NP0289706 (2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one)

3D MOL for NP0289706 (2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one)

3D SDF for NP0289706 (2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one)

3D-SDF for NP0289706 (2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one)

PDB for NP0289706 (2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one)

3D PDB for NP0289706 (2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one)

SMILES for NP0289706 (2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one)

INCHI for NP0289706 (2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one)

Structure for NP0289706 (2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one)

3D Structure for NP0289706 (2-(2,6-dichloro-3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one)