NP-MRD: Showing NP-Card for 5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone (NP0053055)

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Record Information

Version

2.0

Created at

2022-04-27 23:52:26 UTC

Updated at

2022-04-27 23:52:26 UTC

NP-MRD ID

NP0053055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone

Description

2-(4,5-Dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Thus, 2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one is considered to be a flavonoid lipid molecule. 5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone is found in Gymnosperma glutinosum . 2-(4,5-Dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506382D          

 27 29  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 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
    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
    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    1.4289   -2.4750    0.0000 O   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
   -0.7145   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -3.6475   -2.6738   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -1.7852   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -0.7321    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   -0.5085    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    0.5020    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9763    0.7078    1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    1.3196    1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752    2.3605    2.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    1.1047    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    0.0675    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    0.0366    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    0.5477    0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    0.5963    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    1.1474    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    1.2051    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    1.7521    2.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039    0.7211    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692    0.7562    0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -0.2979    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727    0.1622   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -0.3021   -1.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098    0.0979   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -0.4326   -1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.8989   -2.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -0.4525   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -0.9834   -2.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.0179   -3.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293   -3.5182   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -2.1864   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -3.1044   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535   -1.1749    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    0.1085    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    2.5075    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    1.7556    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176    1.5202    2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    1.7805    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307   -1.2266   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5703    0.0129    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157   -0.4909    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -0.7054   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -0.5107   -3.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    0.6085   -2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    0.6239   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 25  2  0
 25 26  1  0
 26 27  1  0
 25 23  1  0
 23 24  2  0
 23 22  1  0
 22 20  2  0
 20 21  1  0
 20 17  1  0
 17 18  1  0
 18 19  1  0
 17 15  2  0
 15 16  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 10  3  1  0
 12 11  1  0
 13 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 27 41  1  0
 27 42  1  0
 27 43  1  0
 21 40  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 16 36  1  0
 14 35  1  0
M  END


  Mrv1533004201506382D          

 27 29  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 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
    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
    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    1.4289   -2.4750    0.0000 O   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
   -0.7145   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053055

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(O)C=C1C1=C(OC)C(=O)C2=C(O)C(OC)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O9/c1-24-11-5-9(20)8(19)4-7(11)16-18(26-3)15(23)13-12(27-16)6-10(21)17(25-2)14(13)22/h4-6,19-22H,1-3H3

> <INCHI_KEY>
NEEAZBRBEVXSIZ-UHFFFAOYSA-N

> <FORMULA>
C18H16O9

> <MOLECULAR_WEIGHT>
376.317

> <EXACT_MASS>
376.079432095

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.224191504717496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.9537843219999993

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.26732694459216

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.903016596848793

> <JCHEM_PKA_STRONGEST_BASIC>
-4.418046739378018

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
94.53980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆O₉

Average Mass

376.3170 Da

Monoisotopic Mass

376.07943 Da

IUPAC Name

2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one

Traditional Name

2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(O)C=C1C1=C(OC)C(=O)C2=C(O)C(OC)=C(O)C=C2O1

InChI Identifier

InChI=1S/C18H16O9/c1-24-11-5-9(20)8(19)4-7(11)16-18(26-3)15(23)13-12(27-16)6-10(21)17(25-2)14(13)22/h4-6,19-22H,1-3H3

InChI Key

NEEAZBRBEVXSIZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gymnosperma glutinosum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Dolastane diterpenoid
Diterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.58	ALOGPS
logP	1.95	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.54 m³·mol⁻¹	ChemAxon
Polarizability	36.22 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

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

13942680

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone (NP0053055)

MOL for NP0053055 (5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone)

3D MOL for NP0053055 (5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone)

3D SDF for NP0053055 (5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone)

3D-SDF for NP0053055 (5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone)

PDB for NP0053055 (5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone)

3D PDB for NP0053055 (5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone)

SMILES for NP0053055 (5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone)

INCHI for NP0053055 (5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone)

Structure for NP0053055 (5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone)

3D Structure for NP0053055 (5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone)