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Showing NP-Card for 2-Hydroxyarctiin (NP0046510)

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Record Information
Version2.0
Created at2022-03-17 20:04:26 UTC
Updated at2022-03-17 20:04:26 UTC
NP-MRD IDNP0046510
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hydroxyarctiin
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046510 (2-Hydroxyarctiin)


  Mrv0541 02241212542D          

 39 42  0  0  0  0            999 V2000
   -3.2411   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -5.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -5.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -6.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990   -3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8134   -3.5357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8134   -4.3607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0990   -4.7732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3845   -4.3607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3845   -3.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6700   -4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5279   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5279   -4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990   -5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2424   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
  9  8  1  0  0  0  0
  8 14  1  0  0  0  0
 19 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 34 22  1  1  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  1  1  0  0  0
 32 31  1  0  0  0  0
 31 37  1  6  0  0  0
 32 33  1  0  0  0  0
 32 38  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 36 39  1  0  0  0  0
M  END
Download

3D MOL for NP0046510 (2-Hydroxyarctiin)

Download
3D SDF for NP0046510 (2-Hydroxyarctiin)

  Mrv0541 02241212542D          

 39 42  0  0  0  0            999 V2000
   -3.2411   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -5.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -5.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -6.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990   -3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8134   -3.5357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8134   -4.3607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0990   -4.7732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3845   -4.3607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3845   -3.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6700   -4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5279   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5279   -4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990   -5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2424   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
  9  8  1  0  0  0  0
  8 14  1  0  0  0  0
 19 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 34 22  1  1  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  1  1  0  0  0
 32 31  1  0  0  0  0
 31 37  1  6  0  0  0
 32 33  1  0  0  0  0
 32 38  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046510

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16?,21-,22-,23+,24-,25-,27?/m1/s1

> <INCHI_KEY>
LWYAMIUSVGPFKS-QXWATFLLSA-N

> <FORMULA>
C27H34O12

> <MOLECULAR_WEIGHT>
550.5517

> <EXACT_MASS>
550.205026552

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
54.830083780205314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.30783261766666714

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.384357569624765

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.785141516861652

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
173.6

> <JCHEM_REFRACTIVITY>
133.7163

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046510 (2-Hydroxyarctiin)
Download
PDB for NP0046510 (2-Hydroxyarctiin)
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  C   UNK     0      -6.050  -2.750   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.384  -3.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.384  -5.060   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.050  -5.830   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.716  -5.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.716  -3.520   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.383  -2.750   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.383  -5.830   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.049  -5.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.049  -3.520   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.584  -3.044   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.584  -5.536   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.321  -4.290   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.383  -7.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.049  -8.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.716  -8.195   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.716  -9.735   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.383 -10.505   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.049  -9.735   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.717  -2.750   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.051  -3.520   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.717  -5.830   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.049  -1.980   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.108  -1.579   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.715 -10.505   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.618  -9.735   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.383 -12.045   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.049 -12.815   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -11.385  -5.830   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -12.718  -6.600   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.718  -8.140   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.385  -8.910   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.051  -8.140   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.051  -6.600   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.717  -8.910   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -14.052  -5.830   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -14.052  -8.910   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -11.385 -10.450   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -15.386  -6.600   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    9   14                                                       
CONECT    9   10   12    8                                                  
CONECT   10    7   11    9   23                                             
CONECT   11   10   13   24                                                  
CONECT   12    9   13                                                       
CONECT   13   11   12                                                       
CONECT   14    8   15   16                                                  
CONECT   15   19   14                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   15   18   25                                                  
CONECT   20    2   21                                                       
CONECT   21   20                                                            
CONECT   22    3   34                                                       
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   19   26                                                       
CONECT   26   25                                                            
CONECT   27   18   28                                                       
CONECT   28   27                                                            
CONECT   29   30   34                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34   35                                                  
CONECT   34   22   29   33                                                  
CONECT   35   33                                                            
CONECT   36   30   39                                                       
CONECT   37   31                                                            
CONECT   38   32                                                            
CONECT   39   36                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

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3D PDB for NP0046510 (2-Hydroxyarctiin)
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SMILES for NP0046510 (2-Hydroxyarctiin)
COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C=C1OC
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INCHI for NP0046510 (2-Hydroxyarctiin)
InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16?,21-,22-,23+,24-,25-,27?/m1/s1
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SynonymsNot Available
Chemical FormulaC27H34O12
Average Mass550.5517 Da
Monoisotopic Mass550.20503 Da
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one
Traditional Name4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C=C1OC
InChI Identifier
InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16?,21-,22-,23+,24-,25-,27?/m1/s1
InChI KeyLWYAMIUSVGPFKS-QXWATFLLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Carthamus tinctoriusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.
KingdomOrganic compounds  
Super ClassLignans, neolignans and related compounds  
ClassLignan glycosides  
Sub ClassNot Available
Direct ParentLignan glycosides  
Alternative Parents
Substituents
  • Lignan glycoside
    • 

  • Dibenzylbutyrolactone
    • 

  • Lignan lactone
    • 

  • Tetrahydrofuran lignan
    • 

  • 9,9p-epoxylignan
    • 

  • Furanoid lignan
    • 

  • Phenolic glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Fatty acyl glycoside
    • 

  • Alkyl glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • O-dimethoxybenzene
    • 

  • Dimethoxybenzene
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Monosaccharide
    • 

  • Gamma butyrolactone
    • 

  • Benzenoid
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP1.02ALOGPS
logP0.31ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.79ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area173.6 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity133.72 m³·mol⁻¹ChemAxon
Polarizability54.83 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 IDFDB004750  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available