NP-MRD: Showing NP-Card for Praecanson A (NP0054785)

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Record Information

Version

2.0

Created at

2022-04-28 01:01:40 UTC

Updated at

2022-04-28 01:01:40 UTC

NP-MRD ID

NP0054785

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Praecanson A

Description

Praecanson A belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. Thus, praecanson a is considered to be a flavonoid. Praecanson A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Praecanson A is found in Tephrosia aequilata , Tephrosia praecana, Tephrosia praecans Brummitt, Tephrosia pumila and Trypanosoma brucei. Based on a literature review very few articles have been published on praecanson A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203012D          

 28 30  0  0  0  0            999 V2000
   -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
    0.0000   -0.0000    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  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
    2.5806    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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   -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
   -2.8579   -1.6500    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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  9 10  2  0  0  0  0
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  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
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  2 15  1  0  0  0  0
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 23 24  2  0  0  0  0
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 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.1769   -2.8561   -1.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -1.8710   -1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -0.9155   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -0.0539    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447   -0.1545   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -1.0471   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661    0.7582    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448    0.6414    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0231    1.5182    0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    2.4913   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    1.6410    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906    1.6931    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8150    0.1959    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844    0.8661   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -0.6373   -0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5837    2.6152    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -0.8338    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    0.3228    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    0.9249    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2227    1.9126   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    0.6464   -1.7401 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
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 28  1  0
 28 25  1  0
 25 26  1  0
 25 27  1  0
 25 24  1  0
 24 23  2  0
 23 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 12  7  1  0
 20 13  1  0
 19 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
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 16 38  1  0
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 27 51  1  0
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 24 46  1  0
 23 45  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
M  END


  Mrv1652304282203012D          

 28 30  0  0  0  0            999 V2000
   -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
    0.0000   -0.0000    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  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
    2.5806    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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   -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
   -2.8579   -1.6500    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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
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  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054785

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\C(=C/C(=O)C1=CC=CC=C1)C1=C(OC)C=C2OC(C)(C)C=CC2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O5/c1-23(2)12-11-16-18(28-23)14-20(26-4)21(22(16)27-5)19(25-3)13-17(24)15-9-7-6-8-10-15/h6-14H,1-5H3/b19-13-

> <INCHI_KEY>
CDFJITYOZNLONM-UYRXBGFRSA-N

> <FORMULA>
C23H24O5

> <MOLECULAR_WEIGHT>
380.44

> <EXACT_MASS>
380.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.40971860471064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(5,7-dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-methoxy-1-phenylprop-2-en-1-one

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.83488667

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.658818256051106

> <JCHEM_PKA_STRONGEST_BASIC>
-4.283336966169517

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
110.84030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
praecanson A

> <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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   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       4.817   0.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.540  -0.716   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6   27                                                  
CONECT    2    1    3   15                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   11   12                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    3   14                                                       
CONECT   14   13                                                            
CONECT   15    2   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   15   26                                                       
CONECT   26   25                                                            
CONECT   27    1   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
9,2',6'-Trimethoxy-6'',6''-dimethylpyrano-(3',4':2'',3'')-chalcone	ChEBI

Chemical Formula

C₂₃H₂₄O₅

Average Mass

380.4400 Da

Monoisotopic Mass

380.16237 Da

IUPAC Name

(2Z)-3-(5,7-dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-methoxy-1-phenylprop-2-en-1-one

Traditional Name

praecanson A

CAS Registry Number

Not Available

SMILES

CO\C(=C/C(=O)C1=CC=CC=C1)C1=C(OC)C=C2OC(C)(C)C=CC2=C1OC

InChI Identifier

InChI=1S/C23H24O5/c1-23(2)12-11-16-18(28-23)14-20(26-4)21(22(16)27-5)19(25-3)13-17(24)15-9-7-6-8-10-15/h6-14H,1-5H3/b19-13-

InChI Key

CDFJITYOZNLONM-UYRXBGFRSA-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
Tephrosia aequilata	Plant	KNApSAcK
Tephrosia praecana	Plant	KNApSAcK
Tephrosia praecans Brummitt	Plant	KNApSAcK
Tephrosia pumila	Plant	KNApSAcK
Trypanosoma brucei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Retrochalcones

Alternative Parents

Substituents

Retrochalcone
2,2-dimethyl-1-benzopyran
Benzopyran
1-benzopyran
Anisole
Benzoyl
Styrene
Aryl ketone
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Vinylogous ester
Ketone
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

enol ether (CHEBI:73782 )
chalcones (CHEBI:73782 )
Chalcones and dihydrochalcones (LMPK12120392 )

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	4.73	ALOGPS
logP	3.83	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	15.66	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.84 m³·mol⁻¹	ChemAxon
Polarizability	41.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00007090

Chemspider ID

8175400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9999819

PDB ID

Not Available

ChEBI ID

73782

Good Scents ID

Not Available

References

General References

Showing NP-Card for Praecanson A (NP0054785)

MOL for NP0054785 (Praecanson A)

3D MOL for NP0054785 (Praecanson A)

3D SDF for NP0054785 (Praecanson A)

3D-SDF for NP0054785 (Praecanson A)

PDB for NP0054785 (Praecanson A)

3D PDB for NP0054785 (Praecanson A)

SMILES for NP0054785 (Praecanson A)

INCHI for NP0054785 (Praecanson A)

Structure for NP0054785 (Praecanson A)

3D Structure for NP0054785 (Praecanson A)