NP-MRD: Showing NP-Card for Toddacoumalone (NP0050374)

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Record Information

Version

2.0

Created at

2022-04-27 20:56:15 UTC

Updated at

2022-04-27 20:56:15 UTC

NP-MRD ID

NP0050374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Toddacoumalone

Description

Toddacoumalone belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. Toddacoumalone is found in Toddalia asiatica . Toddacoumalone was first documented in 2014 (PMID: 24597921). Based on a literature review a small amount of articles have been published on Toddacoumalone (PMID: 35188767) (PMID: 31904969).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304272222562D          

 38 42  0  0  1  0            999 V2000
    3.1722   -2.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -2.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -4.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -3.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -1.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -1.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  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
    2.3645    0.4125    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
    3.6020    1.1270    0.0000 C   0  0  1  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
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    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    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    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 C   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
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -2.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 28 35  1  0  0  0  0
 16 36  1  1  0  0  0
  1 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END


  Mrv1652304272222562D          

 38 42  0  0  1  0            999 V2000
    3.1722   -2.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -2.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -4.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -3.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -1.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -1.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  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
    2.3645    0.4125    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
    3.6020    1.1270    0.0000 C   0  0  1  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
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    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    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    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 C   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
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -2.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 28 35  1  0  0  0  0
 16 36  1  1  0  0  0
  1 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C2C=CC(=O)OC2=C1\C=C\[C@@]1(C)C[C@@H](C=C(C)C)C2=C(O1)C1=CC=CC=C1N(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H31NO6/c1-18(2)15-19-17-31(3,38-29-20-9-7-8-10-23(20)32(4)30(34)27(19)29)14-13-22-25(36-6)16-24(35-5)21-11-12-26(33)37-28(21)22/h7-16,19H,17H2,1-6H3/b14-13+/t19-,31+/m1/s1

> <INCHI_KEY>
IOVBMEHJQSKXAU-CSLHTZHMSA-N

> <FORMULA>
C31H31NO6

> <MOLECULAR_WEIGHT>
513.59

> <EXACT_MASS>
513.215137722

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.375171794372875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxo-2H-chromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-en-1-yl)-2H,3H,4H,5H,6H-pyrano[3,2-c]quinolin-5-one

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.414175010333334

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41917705318410425

> <JCHEM_POLAR_SURFACE_AREA>
74.30000000000001

> <JCHEM_REFRACTIVITY>
149.07089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-en-1-yl)-3H,4H-pyrano[3,2-c]quinolin-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-22         0                                  
HETATM    1  C   UNK     0       5.921  -5.113   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.742  -4.124   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.295  -4.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.027  -6.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207  -7.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.654  -6.630   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.939  -8.673   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.119  -9.663   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.580  -6.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.400  -5.704   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.668  -4.187   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.512  -3.197   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.115  -3.660   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.009  -2.607   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.456  -2.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.184  -0.564   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       2.874   3.437   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.104   4.771   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.171  -1.090   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.369  -4.587   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.548  -5.577   0.000  0.00  0.00           C+0
CONECT    1    2    6   37                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    3                                                       
CONECT   14    2   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21   36                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   18   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   28                                                            
CONECT   36   16                                                            
CONECT   37    1   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₁NO₆

Average Mass

513.5900 Da

Monoisotopic Mass

513.21514 Da

IUPAC Name

(2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxo-2H-chromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-en-1-yl)-2H,3H,4H,5H,6H-pyrano[3,2-c]quinolin-5-one

Traditional Name

(2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-en-1-yl)-3H,4H-pyrano[3,2-c]quinolin-5-one

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C2C=CC(=O)OC2=C1\C=C\[C@@]1(C)C[C@@H](C=C(C)C)C2=C(O1)C1=CC=CC=C1N(C)C2=O

InChI Identifier

InChI=1S/C31H31NO6/c1-18(2)15-19-17-31(3,38-29-20-9-7-8-10-23(20)32(4)30(34)27(19)29)14-13-22-25(36-6)16-24(35-5)21-11-12-26(33)37-28(21)22/h7-16,19H,17H2,1-6H3/b14-13+/t19-,31+/m1/s1

InChI Key

IOVBMEHJQSKXAU-CSLHTZHMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Toddalia asiatica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Pyranoquinolines

Alternative Parents

Substituents

Pyranoquinoline
Coumarin
Dihydroquinolone
Benzopyran
Dihydroquinoline
Pyranopyridine
1-benzopyran
Anisole
Phenol ether
Styrene
Pyridinone
Pyranone
Alkyl aryl ether
Pyridine
Pyran
Benzenoid
Vinylogous ester
Heteroaromatic compound
Lactone
Lactam
Oxacycle
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	4.41	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-0.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	149.07 m³·mol⁻¹	ChemAxon
Polarizability	55.38 Å³	ChemAxon
Number of Rings	5	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

C00000513

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86302487

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Song Z, Huang YY, Hou KQ, Liu L, Zhou F, Huang Y, Wan G, Luo HB, Xiong XF: Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis. J Med Chem. 2022 Mar 10;65(5):4238-4254. doi: 10.1021/acs.jmedchem.1c02058. Epub 2022 Feb 21. [PubMed:35188767 ]
Hou KQ, Chen XP, Huang Y, Chan ASC, Luo HB, Xiong XF: Asymmetric Total Synthesis and Biological Evaluation of the Natural PDE4 Inhibitor Toddacoumalone. Org Lett. 2020 Jan 17;22(2):584-588. doi: 10.1021/acs.orglett.9b04355. Epub 2020 Jan 6. [PubMed:31904969 ]
Lin TT, Huang YY, Tang GH, Cheng ZB, Liu X, Luo HB, Yin S: Prenylated coumarins: natural phosphodiesterase-4 inhibitors from Toddalia asiatica. J Nat Prod. 2014 Apr 25;77(4):955-62. doi: 10.1021/np401040d. Epub 2014 Mar 5. [PubMed:24597921 ]

Showing NP-Card for Toddacoumalone (NP0050374)

MOL for NP0050374 (Toddacoumalone)

3D MOL for NP0050374 (Toddacoumalone)

3D SDF for NP0050374 (Toddacoumalone)

3D-SDF for NP0050374 (Toddacoumalone)

PDB for NP0050374 (Toddacoumalone)

3D PDB for NP0050374 (Toddacoumalone)

SMILES for NP0050374 (Toddacoumalone)

INCHI for NP0050374 (Toddacoumalone)

Structure for NP0050374 (Toddacoumalone)

3D Structure for NP0050374 (Toddacoumalone)