NP-MRD: Showing NP-Card for 4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate (NP0306427)

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Record Information

Version

2.0

Created at

2022-09-10 22:53:40 UTC

Updated at

2022-09-10 22:53:40 UTC

NP-MRD ID

NP0306427

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate

Description

4,5-Dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain. 4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate is found in Acacia confusa. 4,5-Dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508192D          

 45 49  0  0  0  0            999 V2000
    0.0000   -2.4750    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
    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
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    2.8579   -1.6500    0.0000 O   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   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 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
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    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -0.4125    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
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    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  5  7  2  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 37 45  1  0  0  0  0
M  END

     RDKit          3D

 71 75  0  0  0  0  0  0  0  0999 V2000
    7.2003   -4.9184    1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7902   -3.6371    2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8528   -3.1171   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -3.8278   -1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -1.8480    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -1.2176   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0593    4.1828    4.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 71  1  0
M  END


  Mrv1533004241508192D          

 45 49  0  0  0  0            999 V2000
    0.0000   -2.4750    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
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   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
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    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
    8.5737    0.8250    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
    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
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    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
  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
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 15 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 37 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(OC(C3=CC(O)=C(O)C(O)=C3)=C(OC3OC(C)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O16/c1-9-20(35)24(39)27(44-28(40)11-5-16(33)22(37)17(34)6-11)29(42-9)45-26-23(38)19-13(30)7-12(41-2)8-18(19)43-25(26)10-3-14(31)21(36)15(32)4-10/h3-9,20,24,27,29-37,39H,1-2H3

> <INCHI_KEY>
SFIHNCQUDFDWQA-UHFFFAOYSA-N

> <FORMULA>
C29H26O16

> <MOLECULAR_WEIGHT>
630.511

> <EXACT_MASS>
630.122084757

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
59.07109809334154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.329007288666667

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.868417992315116

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0634240774841475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6919557112599657

> <JCHEM_POLAR_SURFACE_AREA>
262.35999999999996

> <JCHEM_REFRACTIVITY>
149.95970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   24                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13    3                                                       
CONECT   15   11   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15                                                       
CONECT   24   10   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   25   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   37                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₉H₂₆O₁₆

Average Mass

630.5110 Da

Monoisotopic Mass

630.12208 Da

IUPAC Name

4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(OC(C3=CC(O)=C(O)C(O)=C3)=C(OC3OC(C)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C2=O)=C1

InChI Identifier

InChI=1S/C29H26O16/c1-9-20(35)24(39)27(44-28(40)11-5-16(33)22(37)17(34)6-11)29(42-9)45-26-23(38)19-13(30)7-12(41-2)8-18(19)43-25(26)10-3-14(31)21(36)15(32)4-10/h3-9,20,24,27,29-37,39H,1-2H3

InChI Key

SFIHNCQUDFDWQA-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
Acacia confusa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Epoxy fatty acids

Alternative Parents

Substituents

Epoxy fatty acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.78	ALOGPS
logP	2.33	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.06	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	262.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	149.96 m³·mol⁻¹	ChemAxon
Polarizability	59.07 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

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 4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate (NP0306427)

MOL for NP0306427 (4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0306427 (4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0306427 (4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0306427 (4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0306427 (4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0306427 (4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0306427 (4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0306427 (4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0306427 (4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0306427 (4,5-dihydroxy-2-{[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate)