NP-MRD: Showing NP-Card for Gossypetin 7,4'-dimethyl ether 8-butyrate (NP0053182)

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Record Information

Version

2.0

Created at

2022-04-27 23:56:32 UTC

Updated at

2022-04-27 23:56:32 UTC

NP-MRD ID

NP0053182

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gossypetin 7,4'-dimethyl ether 8-butyrate

Description

Gossypetin 7,4'-dimethyl ether 8-butyrate belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Gossypetin 7,4'-dimethyl ether 8-butyrate is found in Notholaena affinis. Gossypetin 7,4'-dimethyl ether 8-butyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171511202D          

 30 32  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   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    0.8250    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    4.2868   -2.4750    0.0000 C   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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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 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
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 14 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 21 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.0048   -4.2098    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -2.6992    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -2.3539    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -0.9053    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -0.2991    2.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -0.0903   -0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    1.2663    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593    2.1688    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619    1.6767    0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361    2.5901    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    3.5312    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    3.9820    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    5.3326    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    3.1053    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    3.5100    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    4.7336    0.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    2.5416    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360    2.9769    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105    1.2298   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    0.1295   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    0.3090   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -0.7824   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -2.0690   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -3.1632   -0.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080   -3.0505   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -2.2478   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -3.5455   -0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334   -1.1702   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    0.8811   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    1.7426    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -4.6206   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -4.5358    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -4.6970    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985   -2.2864    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -2.4032   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -2.8470    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543   -2.8126    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467    3.0629    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075    2.0272    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862    3.3813   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490    4.1928    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    6.0520    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    3.9140    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942    1.2845   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855   -0.5900   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976   -2.2524   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1435   -3.9942   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0850   -2.8950   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -3.7651   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -1.3360   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 30  2  0
 30 29  1  0
 29 19  1  0
 19 17  2  0
 17 18  1  0
 17 15  1  0
 15 16  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
 30  7  1  0
 28 20  1  0
 15 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
 10 38  1  0
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 11 41  1  0
 13 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
M  END


  Mrv1533004171511202D          

 30 32  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   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    0.8250    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    4.2868   -2.4750    0.0000 C   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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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 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
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 14 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 21 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053182

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c1-4-5-15(24)29-20-14(28-3)9-12(23)16-17(25)18(26)19(30-21(16)20)10-6-7-13(27-2)11(22)8-10/h6-9,22-23,26H,4-5H2,1-3H3

> <INCHI_KEY>
HYDIJDDPYJAFHX-UHFFFAOYSA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.382

> <EXACT_MASS>
416.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.713555212126224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl butanoate

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.2004530623333327

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.933894203248153

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.239317788541955

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9705746684871555

> <JCHEM_POLAR_SURFACE_AREA>
131.75000000000003

> <JCHEM_REFRACTIVITY>
106.1871

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4-oxochromen-8-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   30                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19    7   14                                                  
CONECT   21   18   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   21                                                       
CONECT   30   17                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
Gossypetin 7,4'-dimethyl ether 8-butyric acid	Generator

Chemical Formula

C₂₁H₂₀O₉

Average Mass

416.3820 Da

Monoisotopic Mass

416.11073 Da

IUPAC Name

3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl butanoate

Traditional Name

3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4-oxochromen-8-yl butanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H20O9/c1-4-5-15(24)29-20-14(28-3)9-12(23)16-17(25)18(26)19(30-21(16)20)10-6-7-13(27-2)11(22)8-10/h6-9,22-23,26H,4-5H2,1-3H3

InChI Key

HYDIJDDPYJAFHX-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
Notholaena affinis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
3-hydroxyflavone
3'-hydroxyflavonoid
3-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenol ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Pyranone
Phenol
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113258 )

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	3.24	ALOGPS
logP	3.2	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.19 m³·mol⁻¹	ChemAxon
Polarizability	41.71 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

44260030

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Gossypetin 7,4'-dimethyl ether 8-butyrate (NP0053182)

MOL for NP0053182 (Gossypetin 7,4'-dimethyl ether 8-butyrate)

3D MOL for NP0053182 (Gossypetin 7,4'-dimethyl ether 8-butyrate)

3D SDF for NP0053182 (Gossypetin 7,4'-dimethyl ether 8-butyrate)

3D-SDF for NP0053182 (Gossypetin 7,4'-dimethyl ether 8-butyrate)

PDB for NP0053182 (Gossypetin 7,4'-dimethyl ether 8-butyrate)

3D PDB for NP0053182 (Gossypetin 7,4'-dimethyl ether 8-butyrate)

SMILES for NP0053182 (Gossypetin 7,4'-dimethyl ether 8-butyrate)

INCHI for NP0053182 (Gossypetin 7,4'-dimethyl ether 8-butyrate)

Structure for NP0053182 (Gossypetin 7,4'-dimethyl ether 8-butyrate)

3D Structure for NP0053182 (Gossypetin 7,4'-dimethyl ether 8-butyrate)