NP-MRD: Showing NP-Card for articulin I (NP0333265)

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Record Information

Version

2.0

Created at

2024-05-16 15:07:48 UTC

Updated at

2024-11-01 00:35:51 UTC

NP-MRD ID

NP0333265

Natural Product DOI

https://doi.org/10.57994/2602

Secondary Accession Numbers

None

Natural Product Identification

Common Name

articulin I

Description

Articulin I belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. Based on a literature review very few articles have been published on articulin I.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01282317442D          

 40 45  0  0  0  0            999 V2000
   -2.9684   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -4.5375    0.0000 O   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 20  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  3 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv2104 01282317442D          

 40 45  0  0  0  0            999 V2000
   -2.9684   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -4.5375    0.0000 O   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 20  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  3 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(O)C(OC2=CC3=C(C=CC4=C(C)C(O)=CC=C34)C(C=C)=C2C)=C2C(C=CC3=C2C=CC(O)=C3C)=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O4/c1-7-22-20(5)33(17-30-26(22)11-9-24-18(3)31(37)15-13-27(24)30)40-36-34-28(23(8-2)21(6)35(36)39)12-10-25-19(4)32(38)16-14-29(25)34/h7-17,37-39H,1-2H2,3-6H3

> <INCHI_KEY>
NHAWCXWRIMARAP-UHFFFAOYSA-N

> <FORMULA>
C36H30O4

> <MOLECULAR_WEIGHT>
526.632

> <EXACT_MASS>
526.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
59.32768901140842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-ethenyl-5-[(1-ethenyl-7-hydroxy-2,8-dimethylphenanthren-3-yl)oxy]-1,7-dimethylphenanthrene-2,6-diol

> <JCHEM_LOGP>
10.047833754000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.87461341901177

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.51218294838458

> <JCHEM_PKA_STRONGEST_BASIC>
-3.74496720035036

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
163.5797

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-ethenyl-5-[(1-ethenyl-7-hydroxy-2,8-dimethylphenanthren-3-yl)oxy]-1,7-dimethylphenanthrene-2,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JAN-23         0                                  
HETATM    1  C   UNK     0      -5.541  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.771  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.231  -7.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.461  -5.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.921  -5.803   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.151  -7.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.921  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.151  -9.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.389  -9.804   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.159 -11.137   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.389 -12.471   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.159 -13.805   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.699 -13.805   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.469 -12.471   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.009 -12.471   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.779 -13.805   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.319 -13.805   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.009 -15.138   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.779 -16.472   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.469 -15.138   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.699 -16.472   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.159 -16.472   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.389 -15.138   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.151 -15.138   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.921 -16.472   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.461 -16.472   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.921 -13.805   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.461 -13.805   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.151 -12.471   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.921 -11.137   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.159  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.699  -8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.389  -7.136   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.159  -5.803   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.699  -5.803   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.461  -8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.231  -9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.771  -9.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.541  -8.470   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.081  -8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8   36                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   13   18   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   12   22   24                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   11   30                                                  
CONECT   30   29                                                            
CONECT   31    9   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    6   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36    3    7   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    2   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₀O₄

Average Mass

526.6320 Da

Monoisotopic Mass

526.21441 Da

IUPAC Name

8-ethenyl-5-[(1-ethenyl-7-hydroxy-2,8-dimethylphenanthren-3-yl)oxy]-1,7-dimethylphenanthrene-2,6-diol

Traditional Name

8-ethenyl-5-[(1-ethenyl-7-hydroxy-2,8-dimethylphenanthren-3-yl)oxy]-1,7-dimethylphenanthrene-2,6-diol

CAS Registry Number

Not Available

SMILES

CC1=C(O)C(OC2=CC3=C(C=CC4=C(C)C(O)=CC=C34)C(C=C)=C2C)=C2C(C=CC3=C2C=CC(O)=C3C)=C1C=C

InChI Identifier

InChI=1S/C36H30O4/c1-7-22-20(5)33(17-30-26(22)11-9-24-18(3)31(37)15-13-27(24)30)40-36-34-28(23(8-2)21(6)35(36)39)12-10-25-19(4)32(38)16-14-29(25)34/h7-17,37-39H,1-2H2,3-6H3

InChI Key

NHAWCXWRIMARAP-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	vasas.andrea@szte.hu	University of Szeged	Andrea Vasas	2024-05-16	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	vasas.andrea@szte.hu	University of Szeged	Andrea Vasas	2024-05-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	vasas.andrea@szte.hu	University of Szeged	Andrea Vasas	2024-05-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	vasas.andrea@szte.hu	University of Szeged	Andrea Vasas	2024-05-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	vasas.andrea@szte.hu	University of Szeged	Andrea Vasas	2024-05-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	vasas.andrea@szte.hu	University of Szeged	Andrea Vasas	2024-05-16	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Juncus articulatus		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as phenanthrols. These are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
2-naphthol
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	10.05	ChemAxon
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	163.58 m³·mol⁻¹	ChemAxon
Polarizability	59.33 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for articulin I (NP0333265)

MOL for NP0333265 (articulin I)

3D MOL for NP0333265 (articulin I)

3D SDF for NP0333265 (articulin I)

3D-SDF for NP0333265 (articulin I)

PDB for NP0333265 (articulin I)

3D PDB for NP0333265 (articulin I)

SMILES for NP0333265 (articulin I)

INCHI for NP0333265 (articulin I)

Structure for NP0333265 (articulin I)

3D Structure for NP0333265 (articulin I)