NP-MRD: Showing NP-Card for 3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone (NP0053241)

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Record Information

Version

2.0

Created at

2022-04-27 23:58:15 UTC

Updated at

2022-04-27 23:58:15 UTC

NP-MRD ID

NP0053241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone

Description

8-(1,1-Dimethylallyl)kaempferide belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, 8-(1,1-dimethylallyl)kaempferide is considered to be a flavonoid lipid molecule. 3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone is found in Platanus acerifolia. 8-(1,1-Dimethylallyl)kaempferide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520312D          

 27 29  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   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
  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
  3  8  1  0  0  0  0
  6  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.1634    0.3443    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627    1.4801    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    1.5067    0.2469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8368    2.6806   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    1.8705    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    0.2329   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -0.1486   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    0.6384   -0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -1.3614   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -2.1719   -1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -3.3848   -2.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -1.7882   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -2.6355   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -3.7266   -2.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -2.3008   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -3.2055   -1.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -1.1209   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -0.7655   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -1.6332   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -1.2619    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    0.0262    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    0.3746    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353    1.6765    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    0.9466    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    0.5150    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -0.3243   -0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.6054   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.5250    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    0.2622    3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    2.3211    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    2.3670   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    3.3583    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    3.2991   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    1.9983   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    2.8936    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    1.1791    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    1.4744   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464   -1.6007   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843   -3.6375   -2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -4.0542   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -2.6551   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -1.9904    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843    2.0391    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    2.3604    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190    1.8186    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    1.9601    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    1.2739    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 25  1  0
 25 24  2  0
 18 17  1  0
 17 15  2  0
 15 16  1  0
 15 13  1  0
 13 14  2  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
  6 27  2  0
 27 26  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  1
  2  1  2  3
 24 21  1  0
 26 17  1  0
 27 12  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 20 42  1  0
 19 41  1  0
 25 47  1  0
 24 46  1  0
 16 40  1  0
 11 39  1  0
  9 38  1  0
  8 37  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  2 30  1  0
  1 28  1  0
  1 29  1  0
M  END


  Mrv1533004171520312D          

 27 29  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   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
  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
  3  8  1  0  0  0  0
  6  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0053241

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3

> <INCHI_KEY>
ZETKATWNOCCPNF-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.385

> <EXACT_MASS>
368.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.27097229460742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(2-methylbut-3-en-2-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.291395790999999

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.91007943136679

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.170433513740523

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7643344731090194

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
102.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(1,1-dma)kaempferide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.795  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.875  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   22                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   14   22                                                  
CONECT   22   21    9                                                       
CONECT   23   20   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone	ChEBI
8-(1,1-DMA)kaempferide	ChEBI

Chemical Formula

C₂₁H₂₀O₆

Average Mass

368.3850 Da

Monoisotopic Mass

368.12599 Da

IUPAC Name

3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(2-methylbut-3-en-2-yl)-4H-chromen-4-one

Traditional Name

8-(1,1-dma)kaempferide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C(=C2O1)C(C)(C)C=C

InChI Identifier

InChI=1S/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3

InChI Key

ZETKATWNOCCPNF-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
Platanus x hispanica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
3-hydroxyflavone
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monomethoxyflavone (CHEBI:2301 )
trihydroxyflavone (CHEBI:2301 )
7-hydroxyflavonol (CHEBI:2301 )
flavonols (C11580 )
Flavones and Flavonols (LMPK12110560 )

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	3.7	ALOGPS
logP	4.29	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.67 m³·mol⁻¹	ChemAxon
Polarizability	38.27 Å³	ChemAxon
Number of Rings	3	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

C00005004

Chemspider ID

Not Available

KEGG Compound ID

C11580

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

2301

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone (NP0053241)

MOL for NP0053241 (3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone)

3D MOL for NP0053241 (3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone)

3D SDF for NP0053241 (3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone)

3D-SDF for NP0053241 (3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone)

PDB for NP0053241 (3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone)

3D PDB for NP0053241 (3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone)

SMILES for NP0053241 (3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone)

INCHI for NP0053241 (3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone)

Structure for NP0053241 (3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone)

3D Structure for NP0053241 (3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone)