Np mrd loader

Showing NP-Card for Kaempferol 3-feruloylapioside (NP0333804)

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Record Information
Version2.0
Created at2024-09-09 20:37:25 UTC
Updated at2024-09-09 20:37:25 UTC
NP-MRD IDNP0333804
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-feruloylapioside
DescriptionConstituent of the bracken fern Pteridium aquilinum. Kaempferol 3-feruloylapioside is found in green vegetables and root vegetables.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333804 (Kaempferol 3-feruloylapioside)


  Mrv1533007301517422D          

 47 51  0  0  1  0            999 V2000
    7.9416    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544   -2.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954   -3.0329    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    8.7064   -1.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884   -2.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925   -1.6352    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   -2.4198    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
    4.2868    0.8250    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
    8.4515   -1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445   -1.0221    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
    5.4364   -3.4745    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0035   -0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -4.2591    0.0000 O   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
    4.3099   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896   -0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -3.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 O   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
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    5.7335   -2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087   -3.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -2.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
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  9  3  2  0  0  0  0
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 35 23  2  0  0  0  0
 36 25  2  0  0  0  0
 28 37  1  1  0  0  0
 38 30  1  0  0  0  0
 39  1  1  0  0  0  0
 39 21  1  0  0  0  0
 40 13  1  0  0  0  0
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 41 29  1  0  0  0  0
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 43 27  1  0  0  0  0
 29 43  1  1  0  0  0
 44  3  1  0  0  0  0
 45  9  1  0  0  0  0
 28 46  1  6  0  0  0
 29 47  1  6  0  0  0
M  END
Download

3D MOL for NP0333804 (Kaempferol 3-feruloylapioside)

Download
3D SDF for NP0333804 (Kaempferol 3-feruloylapioside)

  Mrv1533007301517422D          

 47 51  0  0  1  0            999 V2000
    7.9416    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544   -2.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954   -3.0329    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    8.7064   -1.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884   -2.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925   -1.6352    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   -2.4198    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
    4.2868    0.8250    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
    8.4515   -1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445   -1.0221    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
    5.4364   -3.4745    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0035   -0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -4.2591    0.0000 O   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
    4.3099   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896   -0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -3.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 O   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503   -3.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087   -3.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -2.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  2  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 12  2  0  0  0  0
 23  9  1  0  0  0  0
 24 20  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
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 29 28  1  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
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 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 23  2  0  0  0  0
 36 25  2  0  0  0  0
 28 37  1  1  0  0  0
 38 30  1  0  0  0  0
 39  1  1  0  0  0  0
 39 21  1  0  0  0  0
 40 13  1  0  0  0  0
 40 23  1  0  0  0  0
 41 14  1  0  0  0  0
 41 29  1  0  0  0  0
 42 22  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 29 43  1  1  0  0  0
 44  3  1  0  0  0  0
 45  9  1  0  0  0  0
 28 46  1  6  0  0  0
 29 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0333804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OCC1(O)CO[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c1-39-21-10-15(2-8-19(21)33)3-9-23(35)40-13-30(38)14-41-29(28(30)37)43-27-25(36)24-20(34)11-18(32)12-22(24)42-26(27)16-4-6-17(31)7-5-16/h2-12,28-29,31-34,37-38H,13-14H2,1H3/b9-3+/t28-,29+,30?/m1/s1

> <INCHI_KEY>
JXONCIVNSCDGQY-NJOAVTLJSA-N

> <FORMULA>
C30H26O13

> <MOLECULAR_WEIGHT>
594.525

> <EXACT_MASS>
594.137340897

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
58.73062412160441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S,5S)-5-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.225720741999999

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.865477802825477

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3722088059429645

> <JCHEM_PKA_STRONGEST_BASIC>
-4.04638802060258

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999993

> <JCHEM_REFRACTIVITY>
149.56330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S,5S)-5-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333804 (Kaempferol 3-feruloylapioside)
Download
PDB for NP0333804 (Kaempferol 3-feruloylapioside)
HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0      14.824   0.701   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.221  -4.837   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.685  -5.661   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.252  -3.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.178  -5.341   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.239  -3.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.611  -7.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.565  -6.990   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.715  -4.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.776  -2.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.270  -1.908   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.148  -6.486   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.581  -5.525   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.105  -6.990   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.807  -1.084   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.624  -7.950   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.045  -5.049   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.944  -8.521   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.794  -0.443   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.642  -6.166   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.089  -5.525   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      13.161  -7.126   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.702  -3.877   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.670  -6.614   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.707  -3.921   0.000  0.00  0.00           H+0
CONECT    1   39                                                            
CONECT    2    8   15                                                       
CONECT    3    9   15   44                                                  
CONECT    4    6   16                                                       
CONECT    5    7   16                                                       
CONECT    6    4   17                                                       
CONECT    7    5   17                                                       
CONECT    8    2   19                                                       
CONECT    9    3   23   45                                                  
CONECT   10   15   21                                                       
CONECT   11   18   20                                                       
CONECT   12   18   22                                                       
CONECT   13   30   40                                                       
CONECT   14   30   41                                                       
CONECT   15    2    3   10                                                  
CONECT   16    4    5   26                                                  
CONECT   17    6    7   31                                                  
CONECT   18   11   12   32                                                  
CONECT   19    8   21   33                                                  
CONECT   20   11   24   34                                                  
CONECT   21   10   19   39                                                  
CONECT   22   12   24   42                                                  
CONECT   23    9   35   40                                                  
CONECT   24   20   22   25                                                  
CONECT   25   24   27   36                                                  
CONECT   26   16   27   42                                                  
CONECT   27   25   26   43                                                  
CONECT   28   29   30   37   46                                             
CONECT   29   28   41   43   47                                             
CONECT   30   13   14   28   38                                             
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   23                                                            
CONECT   36   25                                                            
CONECT   37   28                                                            
CONECT   38   30                                                            
CONECT   39    1   21                                                       
CONECT   40   13   23                                                       
CONECT   41   14   29                                                       
CONECT   42   22   26                                                       
CONECT   43   27   29                                                       
CONECT   44    3                                                            
CONECT   45    9                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

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3D PDB for NP0333804 (Kaempferol 3-feruloylapioside)
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SMILES for NP0333804 (Kaempferol 3-feruloylapioside)
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OCC1(O)CO[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@]1([H])O
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INCHI for NP0333804 (Kaempferol 3-feruloylapioside)
InChI=1S/C30H26O13/c1-39-21-10-15(2-8-19(21)33)3-9-23(35)40-13-30(38)14-41-29(28(30)37)43-27-25(36)24-20(34)11-18(32)12-22(24)42-26(27)16-4-6-17(31)7-5-16/h2-12,28-29,31-34,37-38H,13-14H2,1H3/b9-3+/t28-,29+,30?/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H26O13
Average Mass594.5250 Da
Monoisotopic Mass594.13734 Da
IUPAC Name[(4S,5S)-5-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name[(4S,5S)-5-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OCC1(O)CO[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@]1([H])O
InChI Identifier
InChI=1S/C30H26O13/c1-39-21-10-15(2-8-19(21)33)3-9-23(35)40-13-30(38)14-41-29(28(30)37)43-27-25(36)24-20(34)11-18(32)12-22(24)42-26(27)16-4-6-17(31)7-5-16/h2-12,28-29,31-34,37-38H,13-14H2,1H3/b9-3+/t28-,29+,30?/m1/s1
InChI KeyJXONCIVNSCDGQY-NJOAVTLJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavones  
Direct ParentFlavones  
Alternative Parents
Substituents
  • Hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Cinnamic acid ester
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Cinnamic acid or derivatives
    • 

  • O-glycosyl compound
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • 1-benzopyran
    • 

  • Methoxyphenol
    • 

  • Pentose monosaccharide
    • 

  • Benzopyran
    • 

  • Phenol ether
    • 

  • Phenoxy compound
    • 

  • Styrene
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Monosaccharide
    • 

  • Pyran
    • 

  • Enoate ester
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • 1,2-diol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.97ALOGPS
logP3.23ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)6.37ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area201.67 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity149.56 m³·mol⁻¹ChemAxon
Polarizability58.73 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001152  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44259012  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available