NP-MRD: Showing NP-Card for 5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate (NP0229478)

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Record Information

Version

2.0

Created at

2022-09-06 09:33:05 UTC

Updated at

2022-09-06 09:33:05 UTC

NP-MRD ID

NP0229478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate

Description

8-Hydroxygalangin 3-methyl ether 8-methylbutyrate belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. 8-Hydroxygalangin 3-methyl ether 8-methylbutyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1533004191523562D          

 28 30  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 14 20  2  0  0  0  0
 18 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
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.8923    1.7577    2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    0.8133    2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    0.3435    0.6782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1906    1.5214   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -0.6482    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -0.9644    1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363   -1.2688   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -2.2011   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -3.5394   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -3.9503   -0.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -4.4437   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890   -4.0116   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -4.9420   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -2.6575   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -2.1364   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -2.8797   -0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -0.7630   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303   -0.2993   -0.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    0.0470    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    0.0621   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    1.5095   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    2.2357   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    3.6213   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    4.3336   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    3.5973   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    2.2263   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -0.4604   -0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -1.7329   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608    1.2379    2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134    2.5590    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878    2.1925    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    1.2693    2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -0.0755    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956   -0.1346    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111    1.8715   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    1.2193   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    2.3610    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -4.8850   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -5.5106   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -4.8509   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238   -0.8364    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    0.6848    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    0.6660   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.7409   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247    4.1373   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    5.3891   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349    4.0780   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.7164   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 28  2  0
 28 27  1  0
 27 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 17  2  0
 17 18  1  0
 18 19  1  0
 17 15  1  0
 15 16  2  0
 28  8  1  0
 26 21  1  0
 15 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  6
  4 35  1  0
  4 36  1  0
  4 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END

  Mrv1533004191523562D          

 28 30  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 14 20  2  0  0  0  0
 18 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
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1=C(O)C=C(O)C2=C1OC(C1=CC=CC=C1)=C(OC)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-4-11(2)21(25)28-18-14(23)10-13(22)15-16(24)20(26-3)17(27-19(15)18)12-8-6-5-7-9-12/h5-11,22-23H,4H2,1-3H3

> <INCHI_KEY>
SENDIFWHFHNMGP-UHFFFAOYSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.384

> <EXACT_MASS>
384.120902984

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.142425412052475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-chromen-8-yl 2-methylbutanoate

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.821609261333332

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.282489783191943

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.99918189560542

> <JCHEM_PKA_STRONGEST_BASIC>
-4.889388541886092

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
102.58640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.338   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.337  -1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19    8   14                                                  
CONECT   21   18   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   17   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
8-Hydroxygalangin 3-methyl ether 8-methylbutyric acid	Generator

Chemical Formula

C₂₁H₂₀O₇

Average Mass

384.3840 Da

Monoisotopic Mass

384.12090 Da

IUPAC Name

5,7-dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-chromen-8-yl 2-methylbutanoate

Traditional Name

5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1=C(O)C=C(O)C2=C1OC(C1=CC=CC=C1)=C(OC)C2=O

InChI Identifier

InChI=1S/C21H20O7/c1-4-11(2)21(25)28-18-14(23)10-13(22)15-16(24)20(26-3)17(27-19(15)18)12-8-6-5-7-9-12/h5-11,22-23H,4H2,1-3H3

InChI Key

SENDIFWHFHNMGP-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 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
Phenol ester
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Pyranone
Phenol
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113076 )

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	4.38	ALOGPS
logP	4.82	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	102.59 m³·mol⁻¹	ChemAxon
Polarizability	39.14 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	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

14583401

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-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate (NP0229478)

MOL for NP0229478 (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate)

3D MOL for NP0229478 (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate)

3D SDF for NP0229478 (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate)

3D-SDF for NP0229478 (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate)

PDB for NP0229478 (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate)

3D PDB for NP0229478 (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate)

SMILES for NP0229478 (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate)

INCHI for NP0229478 (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate)

Structure for NP0229478 (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate)

3D Structure for NP0229478 (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl 2-methylbutanoate)