NP-MRD: Showing NP-Card for 5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one (NP0265414)

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Record Information

Version

2.0

Created at

2022-09-08 09:22:54 UTC

Updated at

2022-09-08 09:22:54 UTC

NP-MRD ID

NP0265414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one

Description

5,7-Dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}phenyl]-3-methoxy-4H-chromen-4-one belongs to the class of organic compounds known as 2'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 2'-position. 5,7-Dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}phenyl]-3-methoxy-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517202D          

 50 55  0  0  0  0            999 V2000
   -3.5960   -1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9122    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 50  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241517202D          

 50 55  0  0  0  0            999 V2000
   -3.5960   -1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0997    1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068    2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2890    3.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371    2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853    0.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -0.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    1.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    3.7503    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 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  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(OC2(O)C(=O)C3=C(O)C=C(O)C=C3OC2(O)C2=CC=C(O)C=C2)C(O)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O14/c1-16(2)4-9-21-22(32-33(47-3)31(43)28-23(40)12-19(38)14-26(28)48-32)10-11-25(30(21)42)49-36(46)34(44)29-24(41)13-20(39)15-27(29)50-35(36,45)17-5-7-18(37)8-6-17/h4-8,10-15,37-42,45-46H,9H2,1-3H3

> <INCHI_KEY>
JTYQTVPZTBVCSU-UHFFFAOYSA-N

> <FORMULA>
C36H30O14

> <MOLECULAR_WEIGHT>
686.622

> <EXACT_MASS>
686.163555646

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
67.1433131202769

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}phenyl]-3-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
6.554935701333334

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.374383374884595

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3461580179366255

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0997847094259265

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999995

> <JCHEM_REFRACTIVITY>
177.71490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -6.713  -2.060   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.723  -0.880   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.249   0.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.259   1.747   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.786   3.194   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.303   3.461   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.829   4.908   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.346   5.176   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.873   6.623   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -10.336   3.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.809   2.549   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.799   1.369   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.293   2.282   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.766   0.835   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.756  -0.345   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.743   1.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.216   0.032   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.700  -0.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.710   0.945   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.807   0.677   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.183  -1.037   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+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  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.518  -3.616   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.205  -2.364   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.928  -3.723   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.467  -3.777   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.284  -2.471   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.823  -2.525   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.561  -1.111   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.021  -1.058   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.236   2.392   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.246   3.571   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.753   2.659   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.280   4.106   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.796   4.374   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.323   5.821   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.840   6.088   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.333   7.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14                                                            
CONECT   16    4   17   45                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   34                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   25   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   21   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
CONECT   43   19   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   16   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₀O₁₄

Average Mass

686.6220 Da

Monoisotopic Mass

686.16356 Da

IUPAC Name

5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}phenyl]-3-methoxy-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(OC2(O)C(=O)C3=C(O)C=C(O)C=C3OC2(O)C2=CC=C(O)C=C2)C(O)=C1CC=C(C)C

InChI Identifier

InChI=1S/C36H30O14/c1-16(2)4-9-21-22(32-33(47-3)31(43)28-23(40)12-19(38)14-26(28)48-32)10-11-25(30(21)42)49-36(46)34(44)29-24(41)13-20(39)15-27(29)50-35(36,45)17-5-7-18(37)8-6-17/h4-8,10-15,37-42,45-46H,9H2,1-3H3

InChI Key

JTYQTVPZTBVCSU-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

2'-prenylated flavones

Alternative Parents

Substituents

2'-prenylated flavone
3-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavanone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
3-methoxychromone
Chromone
Benzopyran
Chromane
1-benzopyran
Aryl alkyl ketone
Phenoxy compound
Phenol ether
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Hemiacetal
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Organic oxide
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	3.91	ALOGPS
logP	6.55	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.35	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	177.71 m³·mol⁻¹	ChemAxon
Polarizability	67.14 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

13914153

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one (NP0265414)

MOL for NP0265414 (5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one)

3D MOL for NP0265414 (5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one)

3D SDF for NP0265414 (5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one)

3D-SDF for NP0265414 (5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one)

PDB for NP0265414 (5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one)

3D PDB for NP0265414 (5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one)

SMILES for NP0265414 (5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one)

INCHI for NP0265414 (5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one)

Structure for NP0265414 (5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one)

3D Structure for NP0265414 (5,7-dihydroxy-2-[3-hydroxy-2-(3-methylbut-2-en-1-yl)-4-{[2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy}phenyl]-3-methoxychromen-4-one)