Np mrd loader

Showing NP-Card for Arctignan B (NP0046346)

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Record Information
Version2.0
Created at2022-03-17 19:56:33 UTC
Updated at2022-03-17 19:56:33 UTC
NP-MRD IDNP0046346
Secondary Accession NumbersNone
Natural Product Identification
Common NameArctignan B
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046346 (Arctignan B)


  Mrv0541 02241223312D          

 40 43  0  0  0  0            999 V2000
   -0.0825   -0.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948    1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -3.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -4.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -0.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    3.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -1.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -3.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -1.6911    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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
Download

3D MOL for NP0046346 (Arctignan B)

Download
3D SDF for NP0046346 (Arctignan B)

  Mrv0541 02241223312D          

 40 43  0  0  0  0            999 V2000
   -0.0825   -0.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948    1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -3.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -4.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -0.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    3.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -1.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -3.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -1.6911    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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC2C(CC3=CC(C(CO)C(=O)C4=CC(OC)=C(O)C=C4)=C(O)C(OC)=C3)COC2=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3

> <INCHI_KEY>
GOKVVQBVCONTLA-UHFFFAOYSA-N

> <FORMULA>
C30H32O10

> <MOLECULAR_WEIGHT>
552.5691

> <EXACT_MASS>
552.199547244

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
56.70352355492711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl}methyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.4847483836666666

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.503364518875898

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.209664307305777

> <JCHEM_PKA_STRONGEST_BASIC>
-2.738607140298779

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
145.55239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl}methyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046346 (Arctignan B)
Download
PDB for NP0046346 (Arctignan B)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.154  -1.617   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.616  -0.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.002   0.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.156   2.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.924   3.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.307   2.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.616   0.846   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.002   0.231   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.310  -1.309   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.237  -6.853   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.850  -7.469   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.006  -0.077   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.547  -0.538   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.163   2.232   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.622   2.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.698   1.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.159   1.616   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.696   3.157   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.773   4.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.161   3.926   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.155   3.618   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.693   5.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.153   5.467   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.077   4.543   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.004   6.545   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.463   6.237   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.540   7.469   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.153   7.008   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.928   1.771   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.620   0.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.234  -0.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.234  -1.924   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.002  -2.849   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.163  -5.622   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.931  -4.697   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.545  -5.314   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.312  -4.389   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.467  -2.849   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.853  -2.232   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.084  -3.157   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11   36                                                       
CONECT   11   10                                                            
CONECT   12   13   16                                                       
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   20                                                  
CONECT   16   12   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   15   19                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   28                                                  
CONECT   24    5   23                                                       
CONECT   25   26                                                            
CONECT   26   22   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27                                                       
CONECT   29   30                                                            
CONECT   30   29   31                                                       
CONECT   31    3   30   32                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   34   36   40                                                  
CONECT   36   10   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   32   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   35   39                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

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3D PDB for NP0046346 (Arctignan B)
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SMILES for NP0046346 (Arctignan B)
COC1=CC(CC2C(CC3=CC(C(CO)C(=O)C4=CC(OC)=C(O)C=C4)=C(O)C(OC)=C3)COC2=O)=CC=C1O
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INCHI for NP0046346 (Arctignan B)
InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3
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SynonymsNot Available
Chemical FormulaC30H32O10
Average Mass552.5691 Da
Monoisotopic Mass552.19955 Da
IUPAC Name4-({4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl}methyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Traditional Name4-({4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl}methyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC(CC2C(CC3=CC(C(CO)C(=O)C4=CC(OC)=C(O)C=C4)=C(O)C(OC)=C3)COC2=O)=CC=C1O
InChI Identifier
InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3
InChI KeyGOKVVQBVCONTLA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arctium lappaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.
KingdomOrganic compounds  
Super ClassLignans, neolignans and related compounds  
ClassFuranoid lignans  
Sub ClassTetrahydrofuran lignans  
Direct ParentDibenzylbutyrolactone lignans  
Alternative Parents
Substituents
  • Dibenzylbutyrolactone
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  • Lignan lactone
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  • Stilbene
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  • Alkyl-phenylketone
    • 

  • Methoxyphenol
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  • Phenylketone
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  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Aryl ketone
    • 

  • Aryl alkyl ketone
    • 

  • Methoxybenzene
    • 

  • Benzoyl
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Gamma butyrolactone
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  • Beta-hydroxy ketone
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  • Monocyclic benzene moiety
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  • Tetrahydrofuran
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.28ALOGPS
logP3.48ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)8.21ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area151.98 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity145.55 m³·mol⁻¹ChemAxon
Polarizability56.7 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004076  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91990013  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available