NP-MRD: Showing NP-Card for 2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate (NP0290013)

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Record Information

Version

2.0

Created at

2022-09-09 20:28:50 UTC

Updated at

2022-09-09 20:28:50 UTC

NP-MRD ID

NP0290013

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate

Description

2-Ethenyl-5-[(6-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)oxy]phenyl formate belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. 2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate is found in Ruta montana. 2-Ethenyl-5-[(6-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)oxy]phenyl formate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161515252D          

 26 28  0  0  0  0            999 V2000
   -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
    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 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
    2.8579    0.0000    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
    4.2868   -0.0000    0.0000 O   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
    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 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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 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  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
 16 26  1  0  0  0  0
M  END

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -5.7348    1.8388   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1328    0.7630   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    0.0150   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.9022   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -1.6478   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -1.4957    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -2.2518    0.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -1.8502    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -0.6454    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -0.2843    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    0.9628   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    1.2953   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    2.5176   -0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    0.4749    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.8385    0.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975    1.1398    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -0.7598    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -1.1393    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -2.2933    1.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605   -2.6675    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -3.7985    1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -0.6040    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030    0.1747    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    1.0539    1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707    0.5828    1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260   -0.6441    1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613    2.3734   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376    2.3129   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881    0.3933   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -1.0123   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -2.3679   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    0.0515   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    1.6042   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    2.7667   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6738    1.7242   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284    0.2993    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    1.8431    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.4529    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -0.4504    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418    1.2419    2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 17  2  0
 17 18  1  0
 18 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  3
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23 22  2  0
  8 20  1  0
 20 21  2  0
 20 19  1  0
 12 14  1  0
 22  6  1  0
 19 18  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 11 33  1  0
 13 34  1  0
  9 32  1  0
  5 31  1  0
  4 30  1  0
  2 29  1  0
  1 27  1  0
  1 28  1  0
 25 40  1  0
 22 39  1  0
M  END


  Mrv1533004161515252D          

 26 28  0  0  0  0            999 V2000
   -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
    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 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
    2.8579    0.0000    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
    4.2868   -0.0000    0.0000 O   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
    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 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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 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  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1O)C=C(OC1=CC=C(C=C)C(OC=O)=C1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O7/c1-3-11-4-5-13(8-15(11)24-10-20)25-18-7-12-6-14(21)17(23-2)9-16(12)26-19(18)22/h3-10,21H,1H2,2H3

> <INCHI_KEY>
XLZVATDSSXSARO-UHFFFAOYSA-N

> <FORMULA>
C19H14O7

> <MOLECULAR_WEIGHT>
354.314

> <EXACT_MASS>
354.073952791

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61413301964659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)oxy]phenyl formate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.1744155189999996

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.73607129361008

> <JCHEM_PKA_STRONGEST_BASIC>
-4.796729503596561

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
92.54820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13                                                            
CONECT   15    9   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   16                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
2-Ethenyl-5-[(6-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)oxy]phenyl formic acid	Generator

Chemical Formula

C₁₉H₁₄O₇

Average Mass

354.3140 Da

Monoisotopic Mass

354.07395 Da

IUPAC Name

2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)oxy]phenyl formate

Traditional Name

2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1O)C=C(OC1=CC=C(C=C)C(OC=O)=C1)C(=O)O2

InChI Identifier

InChI=1S/C19H14O7/c1-3-11-4-5-13(8-15(11)24-10-20)25-18-7-12-6-14(21)17(23-2)9-16(12)26-19(18)22/h3-10,21H,1H2,2H3

InChI Key

XLZVATDSSXSARO-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

Species Name	Source	Reference
Ruta montana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

Hydroxycoumarins

Alternative Parents

Substituents

Hydroxycoumarin
Diaryl ether
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid ester
Lactone
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	3.42	ALOGPS
logP	3.17	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.74	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.55 m³·mol⁻¹	ChemAxon
Polarizability	34.61 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate (NP0290013)

MOL for NP0290013 (2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate)

3D MOL for NP0290013 (2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate)

3D SDF for NP0290013 (2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate)

3D-SDF for NP0290013 (2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate)

PDB for NP0290013 (2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate)

3D PDB for NP0290013 (2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate)

SMILES for NP0290013 (2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate)

INCHI for NP0290013 (2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate)

Structure for NP0290013 (2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate)

3D Structure for NP0290013 (2-ethenyl-5-[(6-hydroxy-7-methoxy-2-oxochromen-3-yl)oxy]phenyl formate)