NP-MRD: Showing NP-Card for 4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol (NP0056448)

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Record Information

Version

2.0

Created at

2022-04-28 02:13:47 UTC

Updated at

2022-04-28 02:13:47 UTC

NP-MRD ID

NP0056448

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol

Description

4Beta-(2,4-dihydroxy-3-methoxyphenyl)fisetinidol belongs to the class of organic compounds known as flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4. Thus, 4beta-(2,4-dihydroxy-3-methoxyphenyl)fisetinidol is considered to be a flavonoid. 4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol is found in Peltophorum africanum . Based on a literature review very few articles have been published on 4beta-(2,4-dihydroxy-3-methoxyphenyl)fisetinidol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204132D          

 30 33  0  0  1  0            999 V2000
    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
   -0.7145   -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
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  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
    2.1434   -2.8875    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
    1.4289   -4.1250    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    2.8579    0.8250    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 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
    5.0013   -0.4125    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
   -1.4289   -0.0000    0.0000 O   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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  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
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
  2 30  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    5.0330    1.2777    2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414    0.2488    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    0.3701    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    0.7293   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884    0.9728   -1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    0.8569   -2.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    0.6217   -2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.2620   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.0339   -1.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0659   -1.3551   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.3048   -1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -3.6496   -1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -4.0284   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -5.3544   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -3.0964    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -1.7671    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -0.8553    1.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    0.5026    1.0017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6270    0.7520    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -0.1112   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    0.0895   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267    1.2017    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6518    1.3938   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    2.0857    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    3.2191    1.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    1.8580    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    1.0229   -0.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6319    1.8787    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    0.1437    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -0.2202    1.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032    2.2867    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    1.2495    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    1.1598    3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439    0.9109   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.1444   -3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    0.7437   -3.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    0.2736   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -2.0879   -2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -4.4093   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -5.9901    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -3.4061    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    1.0723    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160   -0.9954   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421   -0.6187   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2004    2.1559    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520    3.4717    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    2.5452    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    1.7424   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    2.2881   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -0.3154    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 27  1  0
 27 28  1  0
 27 18  1  0
 18 17  1  0
 17 16  1  0
 16 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  8 29  2  0
 29 30  1  0
 29  3  1  0
 10  9  1  0
 26 19  1  0
 15 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  6
 27 48  1  6
 28 49  1  0
 18 42  1  1
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 30 50  1  0
M  END


  Mrv1652304282204132D          

 30 33  0  0  1  0            999 V2000
    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
   -0.7145   -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
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  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
    2.1434   -2.8875    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
    1.4289   -4.1250    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    2.8579    0.8250    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 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
    5.0013   -0.4125    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
   -1.4289   -0.0000    0.0000 O   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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  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
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056448

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC([C@@H]2[C@H](O)[C@H](OC3=C2C=CC(O)=C3)C2=CC=C(O)C(O)=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O8/c1-29-22-15(25)7-5-13(19(22)27)18-12-4-3-11(23)9-17(12)30-21(20(18)28)10-2-6-14(24)16(26)8-10/h2-9,18,20-21,23-28H,1H3/t18-,20+,21-/m1/s1

> <INCHI_KEY>
LJOUTPJWMNHIAA-HLAWJBBLSA-N

> <FORMULA>
C22H20O8

> <MOLECULAR_WEIGHT>
412.394

> <EXACT_MASS>
412.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94996212341917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.832647227

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.520595042997199

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.969402267223671

> <JCHEM_PKA_STRONGEST_BASIC>
-3.429468354209803

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
107.01039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18   13   19                                                       
CONECT   19   18                                                            
CONECT   20   12                                                            
CONECT   21    9                                                            
CONECT   22    8   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30    2                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Value	Source
4b-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol	Generator
4Β-(2,4-dihydroxy-3-methoxyphenyl)fisetinidol	Generator

Chemical Formula

C₂₂H₂₀O₈

Average Mass

412.3940 Da

Monoisotopic Mass

412.11582 Da

IUPAC Name

(2R,3S,4S)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol

Traditional Name

(2R,3S,4S)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC([C@@H]2[C@H](O)[C@H](OC3=C2C=CC(O)=C3)C2=CC=C(O)C(O)=C2)=C1O

InChI Identifier

InChI=1S/C22H20O8/c1-29-22-15(25)7-5-13(19(22)27)18-12-4-3-11(23)9-17(12)30-21(20(18)28)10-2-6-14(24)16(26)8-10/h2-9,18,20-21,23-28H,1H3/t18-,20+,21-/m1/s1

InChI Key

LJOUTPJWMNHIAA-HLAWJBBLSA-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
Peltophorum africanum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavan-3-ols

Alternative Parents

Substituents

Flavan-3-ol
Hydroxyflavonoid
7-hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
Neoflavan
Neoflavonoid skeleton
1-benzopyran
Chromane
Benzopyran
Methoxyphenol
Anisole
Resorcinol
Phenol ether
Catechol
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavans, Flavanols and Leucoanthocyanidins (LMPK12020011 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.27	ALOGPS
logP	2.83	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.97	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.01 m³·mol⁻¹	ChemAxon
Polarizability	40.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00009324

Chemspider ID

24842496

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14463101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol (NP0056448)

MOL for NP0056448 (4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol)

3D MOL for NP0056448 (4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol)

3D SDF for NP0056448 (4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol)

3D-SDF for NP0056448 (4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol)

PDB for NP0056448 (4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol)

3D PDB for NP0056448 (4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol)

SMILES for NP0056448 (4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol)

INCHI for NP0056448 (4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol)

Structure for NP0056448 (4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol)

3D Structure for NP0056448 (4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol)