NP-MRD: Showing NP-Card for (2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid (NP0059920)

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Record Information

Version

2.0

Created at

2022-04-28 05:03:39 UTC

Updated at

2022-04-28 05:03:39 UTC

NP-MRD ID

NP0059920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid

Description

5,7,8-Trihydroxy-3-methoxyflavone 8-((E)-2-methylbut-2-enoate) 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. (2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid is found in Pseudognaphalium cheiranthifolium and Pseudognaphalium robustum. Based on a literature review very few articles have been published on 5,7,8-Trihydroxy-3-methoxyflavone 8-((E)-2-methylbut-2-enoate).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207032D          

 28 30  0  0  0  0            999 V2000
   -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 C   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
   -2.1434   -2.8875    0.0000 C   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
   -2.8579   -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 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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -1.4289    0.0000    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
    1.4289   -0.0000    0.0000 C   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
    2.1434   -1.2375    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
    1.4289   -2.4750    0.0000 O   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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
  1  2  2  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
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 18 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.9246    3.1802   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    1.9449   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    1.3497    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    1.9377    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    0.1131   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -0.3844   -1.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -0.5388    0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -1.7176    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -2.9342    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -2.9674    1.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -4.0887    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -4.0403    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -5.2199   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -2.8278    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -2.6914   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -3.6743   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -1.4239   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -1.3047   -0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -1.3369    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -0.3381   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    1.0481   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    2.0459    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    3.3834    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    3.8013   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    2.8533   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    1.4894   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -0.5217    0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -1.6688    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042    3.3795    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337    3.0331   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    4.0707   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.4925   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924    1.5310    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.7094    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.0524    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.8552    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -5.0732    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -5.4713   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763   -1.0657    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602   -0.5684    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -2.3117    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    1.7371    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    4.0767    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182    4.8426   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210    3.1527   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458    0.7995   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 20  2  0
 20 27  1  0
 27 28  1  0
 28  8  2  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  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
 15 17  1  0
 26 21  1  0
 14 28  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  2 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END


  Mrv1652304282207032D          

 28 30  0  0  0  0            999 V2000
   -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 C   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
   -2.1434   -2.8875    0.0000 C   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
   -2.8579   -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 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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -1.4289    0.0000    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
    1.4289   -0.0000    0.0000 C   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
    2.1434   -1.2375    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
    1.4289   -2.4750    0.0000 O   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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
  1  2  2  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
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 18 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0059920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC2=C(OC(=O)C(\C)=C\C)C(O)=CC(O)=C2C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O7/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/h4-10,22-23H,1-3H3/b11-4+

> <INCHI_KEY>
RRKFFDGUNSJFHI-NYYWCZLTSA-N

> <FORMULA>
C21H18O7

> <MOLECULAR_WEIGHT>
382.368

> <EXACT_MASS>
382.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.824784352900345

> <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 (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.905330295333333

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.27369275829833

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.988582475083581

> <JCHEM_PKA_STRONGEST_BASIC>
-4.887972279657588

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
103.4623

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl (2E)-2-methylbut-2-enoate

> <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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+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  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    2    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   10   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18    9   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   18                                                            
CONECT   28   16                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
5,7,8-Trihydroxy-3-methoxyflavone 8-((e)-2-methylbut-2-enoic acid)	Generator

Chemical Formula

C₂₁H₁₈O₇

Average Mass

382.3680 Da

Monoisotopic Mass

382.10525 Da

IUPAC Name

5,7-dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-chromen-8-yl (2E)-2-methylbut-2-enoate

Traditional Name

5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(OC2=C(OC(=O)C(\C)=C\C)C(O)=CC(O)=C2C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H18O7/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/h4-10,22-23H,1-3H3/b11-4+

InChI Key

RRKFFDGUNSJFHI-NYYWCZLTSA-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
Pseudognaphalium cheiranthifolium	Plant	KNApSAcK
Pseudognaphalium robustum	Plant	KNApSAcK

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113081 )

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	4.61	ALOGPS
logP	4.91	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.99	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	5	ChemAxon
Refractivity	103.46 m³·mol⁻¹	ChemAxon
Polarizability	37.82 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

C00013547

Chemspider ID

8605402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10429974

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid (NP0059920)

MOL for NP0059920 ((2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid)

3D MOL for NP0059920 ((2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid)

3D SDF for NP0059920 ((2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid)

3D-SDF for NP0059920 ((2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid)

PDB for NP0059920 ((2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid)

3D PDB for NP0059920 ((2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid)

SMILES for NP0059920 ((2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid)

INCHI for NP0059920 ((2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid)

Structure for NP0059920 ((2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid)

3D Structure for NP0059920 ((2E)-5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid)