NP-MRD: Showing NP-Card for 6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one (NP0059823)

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Record Information

Version

2.0

Created at

2022-04-28 04:59:51 UTC

Updated at

2022-04-28 04:59:51 UTC

NP-MRD ID

NP0059823

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one

Description

Ovalifolin 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. Thus, ovalifolin is considered to be a flavonoid. 6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one is found in Millettia erythrocalyx, Podanthus ovalifolium and Millettia pinnata. 6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one was first documented in 2005 (PMID: 15715263). Based on a literature review very few articles have been published on Ovalifolin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282206592D          

 26 29  0  0  0  0            999 V2000
    0.6322   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -5.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -1.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  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
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 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
M  END

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    4.8711   -2.2314    2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157   -2.7951    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -3.3102    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -2.8239    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -2.2957    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -1.2248   -0.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -0.5614   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -0.9200    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063   -0.2547    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -0.6274    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -1.5609    2.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    0.0850    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    1.1008    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    1.8227    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    1.5680    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5639    2.3132    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7233    3.3312    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769    3.6007   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    2.8658   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    1.4197   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    0.7777   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    1.1290   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    2.0849   -2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    1.9687   -3.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    1.0006   -2.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    0.4675   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -2.7731    2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -2.2812    2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   -1.1734    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765   -2.4747    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979   -4.2160    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488   -3.4802    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -3.2398   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -3.0873    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -1.8692    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -1.7262    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -0.2284    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926    0.7638    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    2.0833    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6483    3.9195    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859    4.4054   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    3.0712   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    2.7946   -2.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    2.5818   -3.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 26  2  0
 26 25  1  0
 25 24  1  0
 24 23  2  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 20 13  1  0
 13 12  2  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8  7  1  0
 19 14  1  0
 22 26  1  0
  9 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 24 44  1  0
 23 43  1  0
 12 37  1  0
  8 36  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
M  END


  Mrv1652304282206592D          

 26 29  0  0  0  0            999 V2000
    0.6322   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -5.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -1.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  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
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 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
M  END
> <DATABASE_ID>
NP0059823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCOC1=C2OC=CC2=C2OC(=CC(=O)C2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O4/c1-14(2)8-10-24-20-12-17-18(23)13-19(15-6-4-3-5-7-15)26-21(17)16-9-11-25-22(16)20/h3-9,11-13H,10H2,1-2H3

> <INCHI_KEY>
VZSKLDHXYLNZMO-UHFFFAOYSA-N

> <FORMULA>
C22H18O4

> <MOLECULAR_WEIGHT>
346.382

> <EXACT_MASS>
346.12050906

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12886197219678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3-methylbut-2-en-1-yl)oxy]-2-phenyl-4H-furo[2,3-h]chromen-4-one

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.330083323333334

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.225437787805063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.927943477204884

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
101.3937

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ovalifolin

> <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       1.180  -2.849   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.452  -1.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.087  -1.444   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.898  -2.753   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.170  -4.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.369  -4.158   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.982  -5.419   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.254  -6.776   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.065  -8.085   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.604  -8.037   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.415  -9.346   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.332  -6.680   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.394  -2.386   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.507  -0.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.081  -0.268   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.263  -0.183   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.803  -0.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.531  -1.588   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.719  -2.897   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.447  -4.254   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.614   1.078   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.886   2.435   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.697   3.744   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.237   3.696   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.965   2.339   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.153   1.030   0.000  0.00  0.00           C+0
CONECT    1    2    6   19                                                  
CONECT    2    1    3   16                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    3                                                       
CONECT   16    2   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18    1   20                                                  
CONECT   20   19                                                            
CONECT   21   17   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₈O₄

Average Mass

346.3820 Da

Monoisotopic Mass

346.12051 Da

IUPAC Name

6-[(3-methylbut-2-en-1-yl)oxy]-2-phenyl-4H-furo[2,3-h]chromen-4-one

Traditional Name

ovalifolin

CAS Registry Number

Not Available

SMILES

CC(C)=CCOC1=C2OC=CC2=C2OC(=CC(=O)C2=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H18O4/c1-14(2)8-10-24-20-12-17-18(23)13-19(15-6-4-3-5-7-15)26-21(17)16-9-11-25-22(16)20/h3-9,11-13H,10H2,1-2H3

InChI Key

VZSKLDHXYLNZMO-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
Millettia erythrocalyx	Plant	KNApSAcK
Podanthus ovalifolium	Plant	KNApSAcK
Pongamia pinnata	Plant	KNApSAcK

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
Chromone
Benzopyran
1-benzopyran
Benzofuran
Phenol ether
Pyranone
Alkyl aryl ether
Pyran
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110059 )

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	4.68	ALOGPS
logP	4.33	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	15.23	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.39 m³·mol⁻¹	ChemAxon
Polarizability	38.13 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

C00013427

Chemspider ID

24843173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15160715

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Likhitwitayawuid K, Sritularak B, Benchanak K, Lipipun V, Mathew J, Schinazi RF: Phenolics with antiviral activity from Millettia erythrocalyx and Artocarpus lakoocha. Nat Prod Res. 2005 Feb;19(2):177-82. doi: 10.1080/14786410410001704813. [PubMed:15715263 ]

Showing NP-Card for 6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one (NP0059823)

MOL for NP0059823 (6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one)

3D MOL for NP0059823 (6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one)

3D SDF for NP0059823 (6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one)

3D-SDF for NP0059823 (6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one)

PDB for NP0059823 (6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one)

3D PDB for NP0059823 (6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one)

SMILES for NP0059823 (6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one)

INCHI for NP0059823 (6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one)

Structure for NP0059823 (6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one)

3D Structure for NP0059823 (6-[(3-Methyl-2-butenyl)oxy]-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one)