Np mrd loader

Showing NP-Card for Licoflavone E (NP0044120)

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Record Information
Version1.0
Created at2021-11-12 23:51:09 UTC
Updated at2021-11-26 17:45:39 UTC
NP-MRD IDNP0044120
Secondary Accession NumbersNone
Natural Product Identification
Common NameLicoflavone E
DescriptionCHEMBL4091230 belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position. It was first documented in 2017 (PMID: 28835349). Based on a literature review very few articles have been published on CHEMBL4091230.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044120 (Licoflavone E )


  Mrv1652311132100512D          

 29 32  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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   -1.2375    0.0000 O   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
    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 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
    5.7158   -1.6500    0.0000 C   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
    5.0013   -2.8875    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
    6.1530   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 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
   -0.7145   -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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  2  0  0  0  0
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 18 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
Download

3D MOL for NP0044120 (Licoflavone E )

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    6.2293    2.6602    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857    1.5551    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954    0.3798    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    1.7987   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372    1.0404   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397   -0.2676   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -0.4277   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -1.6626   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -1.7765   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -2.9728    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -3.1077    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -4.1877    0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -1.9738    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -1.9787    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -0.8266    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    0.3777    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    0.3712   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -0.7880    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -0.7351   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266    1.5066    0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    1.5309    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    2.5002    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7151    2.0129   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    0.2097    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -0.8860    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789   -2.7153   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -2.5843   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.3502   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254   -1.1248   -1.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466    3.5298    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    2.9327    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005    2.3231    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719   -0.4278    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -0.0068    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    0.6879    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753    2.7929   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.9492   -2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    1.6955   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    0.4000   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439   -3.8675    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -2.9386    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    1.2947   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483    2.0692    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125    2.7438    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6448    3.4441    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502    2.5095   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0093    1.1723   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452    2.7368   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4769    0.1640    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1114   -1.8494    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -3.6852   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -3.4133   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257   -1.8350   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9 19  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 20  1  0
 20 21  1  0
 21 24  1  0
 24 25  2  0
 25 15  1  0
 15 14  1  0
 14 13  2  0
 21 22  1  0
 21 23  1  0
  9  8  1  0
  8 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 13 11  1  0
 13 18  1  0
 16 15  2  0
  8  7  1  0
 10 40  1  0
 17 42  1  0
 24 49  1  0
 25 50  1  0
 14 41  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
  7 39  1  0
  5 37  1  0
  5 38  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
M  END
Download

3D SDF for NP0044120 (Licoflavone E )


  Mrv1652311132100512D          

 29 32  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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   -1.2375    0.0000 O   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
    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 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
    5.7158   -1.6500    0.0000 C   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
    5.0013   -2.8875    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
    6.1530   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 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
   -0.7145   -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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(O)C=CC(=C1)C1=CC(=O)C2=CC3=C(OC(C)(C)C=C3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O4/c1-15(2)5-6-16-11-17(7-8-20(16)26)22-13-21(27)19-12-18-9-10-25(3,4)29-23(18)14-24(19)28-22/h5,7-14,26H,6H2,1-4H3

> <INCHI_KEY>
YRIMPMWNYFRERQ-UHFFFAOYSA-N

> <FORMULA>
C25H24O4

> <MOLECULAR_WEIGHT>
388.463

> <EXACT_MASS>
388.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.974374947638424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.293010178333333

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.347872230607425

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.527543987740275

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7947966141087

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
117.5883

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8,8-dimethylpyrano[3,2-g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0044120 (Licoflavone E )

Download
PDB for NP0044120 (Licoflavone E )
HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -3.080   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       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.486  -1.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.208  -3.026   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   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  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16   17                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    2    6                                                  
CONECT   16   10                                                            
CONECT   17   10                                                            
CONECT   18    4   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   18                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

Download
3D PDB for NP0044120 (Licoflavone E )
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SMILES for NP0044120 (Licoflavone E )
CC(C)=CCC1=C(O)C=CC(=C1)C1=CC(=O)C2=CC3=C(OC(C)(C)C=C3)C=C2O1
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INCHI for NP0044120 (Licoflavone E )
InChI=1S/C25H24O4/c1-15(2)5-6-16-11-17(7-8-20(16)26)22-13-21(27)19-12-18-9-10-25(3,4)29-23(18)14-24(19)28-22/h5,7-14,26H,6H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC25H24O4
Average Mass388.4630 Da
Monoisotopic Mass388.16746 Da
IUPAC Name2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one
Traditional Name2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8,8-dimethylpyrano[3,2-g]chromen-4-one
CAS Registry NumberNot Available
SMILES
CC(C)=CCC1=C(O)C=CC(=C1)C1=CC(=O)C2=CC3=C(OC(C)(C)C=C3)C=C2O1
InChI Identifier
InChI=1S/C25H24O4/c1-15(2)5-6-16-11-17(7-8-20(16)26)22-13-21(27)19-12-18-9-10-25(3,4)29-23(18)14-24(19)28-22/h5,7-14,26H,6H2,1-4H3
InChI KeyYRIMPMWNYFRERQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
  • Glycyrrhiza inflata
    • Chemical Taxonomy
    Description Belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position.
    KingdomOrganic compounds  
    Super ClassPhenylpropanoids and polyketides  
    ClassFlavonoids  
    Sub ClassFlavones  
    Direct Parent3'-prenylated flavones  
    Alternative Parents
    Substituents
    • 3'-prenylated flavone
      • 

    • Pyranoflavonoid
      • 

    • Monohydroxyflavonoid
      • 

    • Hydroxyflavonoid
      • 

    • 4'-hydroxyflavonoid
      • 

    • Pyranochromene
      • 

    • 2,2-dimethyl-1-benzopyran
      • 

    • Chromone
      • 

    • 1-benzopyran
      • 

    • Benzopyran
      • 

    • 1-hydroxy-2-unsubstituted benzenoid
      • 

    • Pyranone
      • 

    • Phenol
      • 

    • Alkyl aryl ether
      • 

    • Benzenoid
      • 

    • Pyran
      • 

    • Monocyclic benzene moiety
      • 

    • Heteroaromatic compound
      • 

    • Oxacycle
      • 

    • Organoheterocyclic compound
      • 

    • Ether
      • 

    • Organic oxygen compound
      • 

    • Organic oxide
      • 

    • Hydrocarbon derivative
      • 

    • Organooxygen compound
      • 

    • Aromatic heteropolycyclic compound
    Molecular FrameworkAromatic heteropolycyclic compounds
    External DescriptorsNot Available
    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
    logP5.6ALOGPS
    logP5.29ChemAxon
    logS-5.8ALOGPS
    pKa (Strongest Acidic)8.53ChemAxon
    pKa (Strongest Basic)-4.8ChemAxon
    Physiological Charge0ChemAxon
    Hydrogen Acceptor Count4ChemAxon
    Hydrogen Donor Count1ChemAxon
    Polar Surface Area55.76 ŲChemAxon
    Rotatable Bond Count3ChemAxon
    Refractivity117.59 m³·mol⁻¹ChemAxon
    Polarizability43.97 ųChemAxon
    Number of Rings4ChemAxon
    BioavailabilityYesChemAxon
    Rule of FiveNoChemAxon
    Ghose FilterYesChemAxon
    Veber's RuleNoChemAxon
    MDDR-like RuleNoChemAxon
    HMDB IDNot Available
    DrugBank IDNot Available
    Phenol Explorer Compound IDNot Available
    FoodDB IDNot Available
    KNApSAcK IDNot Available
    Chemspider ID76750122  
    KEGG Compound IDNot Available
    BioCyc IDNot Available
    BiGG IDNot Available
    Wikipedia LinkNot Available
    METLIN IDNot Available
    PubChem Compound137642606  
    PDB IDNot Available
    ChEBI IDNot Available
    Good Scents IDNot Available
    References
    General References
    1. Lin Y, Kuang Y, Li K, Wang S, Ji S, Chen K, Song W, Qiao X, Ye M: Nrf2 activators from Glycyrrhiza inflata and their hepatoprotective activities against CCl4-induced liver injury in mice. Bioorg Med Chem. 2017 Oct 15;25(20):5522-5530. doi: 10.1016/j.bmc.2017.08.018. Epub 2017 Aug 15. [PubMed:28835349  ]