NP-MRD: Showing NP-Card for Licoisoflavone C (NP0044123)

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Record Information

Version

1.0

Created at

2021-11-12 23:51:21 UTC

Updated at

2021-11-26 17:45:41 UTC

NP-MRD ID

NP0044123

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Licoisoflavone C

Description

CHEMBL4088341 belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. It was first documented in 2017 (PMID: 28835349). Based on a literature review very few articles have been published on CHEMBL4088341.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652311132100512D          

 31 34  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 O   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
    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
   -1.4289   -1.6500    0.0000 O   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   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   -4.1250    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
   -2.8579   -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
   -4.2868   -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   -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 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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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 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
    4.0095    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -0.3837    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  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    8.2485    0.3657   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8591   -0.0886   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -1.5222   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.7846   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    0.3717   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    0.5072    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    0.8553    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    1.1141    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    0.9599    2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.7071    2.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.8096    3.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    0.3537    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    0.0921    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.1775    2.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -0.2612    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -0.5464   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6417   -2.0916   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745   -1.0827   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581    0.2193   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    0.4426   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.7107    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584    1.2637   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4402    1.0324   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9212   -0.3441   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6997   -0.2940   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8691   -0.7573    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306   -1.3087   -0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.3356   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3055    0.2547    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079    1.4107   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718    0.3079    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8866   -0.3281   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128   -1.8531   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988   -2.1075   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2378   -1.5654   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902    1.8002   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    1.0786   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -0.6834   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355    1.3653    2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    1.2389    3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    1.0675    4.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -2.6702   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786   -3.1225   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    2.4823    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563    2.3045    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1633    1.8709   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6219   -0.8691   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9416    0.7433   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0059   -0.6932   -2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5381   -0.2301    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7706   -1.8606    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9038   -0.5600    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -0.6024   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0
 13 15  1  0
 15 29  2  0
 29 30  1  0
 30 31  1  0
 31 12  2  0
 12 10  1  0
 10 11  1  0
 10  9  2  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 28  1  0
 28 25  1  0
 25 24  1  0
 24 23  2  0
 23 20  1  0
 20 21  2  0
 21 22  1  0
 25 26  1  0
 25 27  1  0
 12 13  1  0
 31  6  1  0
 16 21  1  0
 19 20  1  0
 29 55  1  0
 11 43  1  0
  9 42  1  0
  8 41  1  0
  5 39  1  0
  5 40  1  0
  4 38  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
 17 44  1  0
 18 45  1  0
 24 48  1  0
 23 47  1  0
 22 46  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
M  END


  Mrv1652311132100512D          

 31 34  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 O   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
    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
   -1.4289   -1.6500    0.0000 O   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   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   -4.1250    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
   -2.8579   -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
   -4.2868   -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   -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 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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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 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
    4.0095    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -0.3837    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  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044123

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)11-19(27)21-23(29)17(12-30-24(15)21)14-7-8-20-16(22(14)28)9-10-25(3,4)31-20/h5,7-12,26-28H,6H2,1-4H3

> <INCHI_KEY>
ZSTRRWVHDYLJGL-UHFFFAOYSA-N

> <FORMULA>
C25H24O6

> <MOLECULAR_WEIGHT>
420.461

> <EXACT_MASS>
420.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.76450996732473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5',7-trihydroxy-2',2'-dimethyl-8-(3-methylbut-2-en-1-yl)-2'H,4H-[3,6'-bichromene]-4-one

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
5.706062791000001

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.960637757529361

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371915880252055

> <JCHEM_PKA_STRONGEST_BASIC>
-4.783463745944075

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
120.31909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5',7-trihydroxy-2',2'-dimethyl-8-(3-methylbut-2-en-1-yl)-[3,6'-bichromene]-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -3.080   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.484   0.536   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.207  -0.716   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    3   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30   31                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   19   29                                                  
CONECT   29   28                                                            
CONECT   30   24                                                            
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄O₆

Average Mass

420.4610 Da

Monoisotopic Mass

420.15729 Da

IUPAC Name

5,5',7-trihydroxy-2',2'-dimethyl-8-(3-methylbut-2-en-1-yl)-2'H,4H-[3,6'-bichromene]-4-one

Traditional Name

5,5',7-trihydroxy-2',2'-dimethyl-8-(3-methylbut-2-en-1-yl)-[3,6'-bichromene]-4-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1

InChI Identifier

InChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)11-19(27)21-23(29)17(12-30-24(15)21)14-7-8-20-16(22(14)28)9-10-25(3,4)31-20/h5,7-12,26-28H,6H2,1-4H3

InChI Key

ZSTRRWVHDYLJGL-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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 pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Hydroxyisoflavonoid
Isoflavone
2,2-dimethyl-1-benzopyran
Chromone
1-benzopyran
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.96	ALOGPS
logP	5.71	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.32 m³·mol⁻¹	ChemAxon
Polarizability	45.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

76750036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137642508

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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 ]

Showing NP-Card for Licoisoflavone C (NP0044123)

MOL for NP0044123 (Licoisoflavone C)

3D MOL for NP0044123 (Licoisoflavone C)

3D SDF for NP0044123 (Licoisoflavone C)

3D-SDF for NP0044123 (Licoisoflavone C)

PDB for NP0044123 (Licoisoflavone C)

3D PDB for NP0044123 (Licoisoflavone C)

SMILES for NP0044123 (Licoisoflavone C)

INCHI for NP0044123 (Licoisoflavone C)

Structure for NP0044123 (Licoisoflavone C)

3D Structure for NP0044123 (Licoisoflavone C)