NP-MRD: Showing NP-Card for Desmodol (NP0052442)

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Record Information

Version

2.0

Created at

2022-04-27 23:29:08 UTC

Updated at

2022-04-27 23:29:08 UTC

NP-MRD ID

NP0052442

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Desmodol

Description

Desmodol belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, desmodol is considered to be a flavonoid. Desmodol is found in Desmodium caudatum and Ohwia caudata. Desmodol was first documented in 2012 (PMID: 22997825). Based on a literature review very few articles have been published on Desmodol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652304282201292D          

 27 30  0  0  0  0            999 V2000
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  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  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
  3 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.9872   -2.5528   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -1.9510   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -0.5587   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.0504   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.7517    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -0.1573    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -0.8355    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.0986    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    1.2867    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    1.9861    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    1.3676    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730    2.0830    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387    0.0033    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554   -0.6536    0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536   -0.7142    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -2.2013    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -2.8860    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -4.1233    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -2.1314    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -2.7196    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -4.1021    0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    1.4992   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    2.2604   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030    1.6671   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    2.1981   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    2.1459    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147    0.2636   -0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526   -1.8355   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -2.5933    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -3.5573   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    1.7595    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    3.0708    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    3.0918    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8920   -0.1208    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -1.7790    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -2.7760    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -4.6360    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617    1.9151   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    3.3589   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482    2.6911   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    2.9768   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476    1.3880   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    3.2338    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4898    1.8052    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869    1.6329    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3 27  1  0
 27 24  1  0
 24 25  1  0
 24 26  1  0
 24 23  1  0
 23 22  2  0
 22  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 20  2  1  0
 15  8  1  0
  4  3  1  0
 19  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 25 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
 23 39  1  0
 22 38  1  0
 16 36  1  0
 21 37  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
M  END

  Mrv1652304282201292D          

 27 30  0  0  0  0            999 V2000
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  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  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
  3 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052442

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2OC(C)(C)C=CC2=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O6/c1-10-18(25)17-15(24)9-16(11-4-5-13(22)14(23)8-11)26-20(17)12-6-7-21(2,3)27-19(10)12/h4-9,22-23,25H,1-3H3

> <INCHI_KEY>
RYSJCVDFCLGDMM-UHFFFAOYSA-N

> <FORMULA>
C21H18O6

> <MOLECULAR_WEIGHT>
366.369

> <EXACT_MASS>
366.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57250350294585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,8,8-trimethyl-4H,8H-pyrano[2,3-h]chromen-4-one

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.120733925000001

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.779297179570015

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.908836017386419

> <JCHEM_PKA_STRONGEST_BASIC>
-4.801709101650056

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
102.3485

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmodol

> <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       2.104   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.564   2.104   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.566   0.047   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.566   1.493   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.184  -0.564   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.724  -5.898   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.804  -5.898   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.104   4.771   0.000  0.00  0.00           C+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9    1                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15    4   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22                                                            
CONECT   25   21                                                            
CONECT   26    3                                                            
CONECT   27    2                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₆

Average Mass

366.3690 Da

Monoisotopic Mass

366.11034 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6,8,8-trimethyl-4H,8H-pyrano[2,3-h]chromen-4-one

Traditional Name

desmodol

CAS Registry Number

Not Available

SMILES

CC1=C2OC(C)(C)C=CC2=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C21H18O6/c1-10-18(25)17-15(24)9-16(11-4-5-13(22)14(23)8-11)26-20(17)12-6-7-21(2,3)27-19(10)12/h4-9,22-23,25H,1-3H3

InChI Key

RYSJCVDFCLGDMM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Desmodium caudatum	Plant	KNApSAcK
Ohwia caudata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
Catechol
Pyranone
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110730 )

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	4.2	ALOGPS
logP	4.12	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.91	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	102.35 m³·mol⁻¹	ChemAxon
Polarizability	38.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00004063

Chemspider ID

9275770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11100628

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu Y, Luo Q, Sun C, Wang G, Chen Q, Guo Z, Zou X, Chen H: [Chemical constituents contained in Desmodium caudatum]. Zhongguo Zhong Yao Za Zhi. 2012 Jun;37(12):1788-92. [PubMed:22997825 ]

Showing NP-Card for Desmodol (NP0052442)

MOL for NP0052442 (Desmodol)

3D MOL for NP0052442 (Desmodol)

3D SDF for NP0052442 (Desmodol)

3D-SDF for NP0052442 (Desmodol)

PDB for NP0052442 (Desmodol)

3D PDB for NP0052442 (Desmodol)

SMILES for NP0052442 (Desmodol)

INCHI for NP0052442 (Desmodol)

Structure for NP0052442 (Desmodol)

3D Structure for NP0052442 (Desmodol)