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Showing NP-Card for Marmesin rutinoside (NP0336138)

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Record Information
Version2.0
Created at2024-09-11 04:54:32 UTC
Updated at2024-09-11 04:54:32 UTC
NP-MRD IDNP0336138
Secondary Accession NumbersNone
Natural Product Identification
Common NameMarmesin rutinoside
DescriptionMarmesin rutinoside belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Marmesin rutinoside was first documented in 2019 (PMID: 31558862). Based on a literature review very few articles have been published on Marmesin rutinoside.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336138 (Marmesin rutinoside)


  Mrv2104 05262307262D          

 39 43  0  0  0  0            999 V2000
   -7.6409    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4659   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17  5  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34  9  1  0  0  0  0
 34 24  1  0  0  0  0
 35 10  1  0  0  0  0
 35 24  1  0  0  0  0
 36 14  1  0  0  0  0
 36 16  1  0  0  0  0
 37 13  1  0  0  0  0
 37 17  1  0  0  0  0
 38 15  1  0  0  0  0
 38 25  1  0  0  0  0
 39 25  1  0  0  0  0
 39 26  1  0  0  0  0
M  END
Download

3D MOL for NP0336138 (Marmesin rutinoside)

Download
3D SDF for NP0336138 (Marmesin rutinoside)

  Mrv2104 05262307262D          

 39 43  0  0  0  0            999 V2000
   -7.6409    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4659   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17  5  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34  9  1  0  0  0  0
 34 24  1  0  0  0  0
 35 10  1  0  0  0  0
 35 24  1  0  0  0  0
 36 14  1  0  0  0  0
 36 16  1  0  0  0  0
 37 13  1  0  0  0  0
 37 17  1  0  0  0  0
 38 15  1  0  0  0  0
 38 25  1  0  0  0  0
 39 25  1  0  0  0  0
 39 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC(C)(C)C3CC4=C(O3)C=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C26H34O13/c1-10-18(28)20(30)22(32)24(35-10)34-9-15-19(29)21(31)23(33)25(38-15)39-26(2,3)16-7-12-6-11-4-5-17(27)37-13(11)8-14(12)36-16/h4-6,8,10,15-16,18-25,28-33H,7,9H2,1-3H3

> <INCHI_KEY>
YRSYZKMFCFPXRA-UHFFFAOYNA-N

> <FORMULA>
C26H34O13

> <MOLECULAR_WEIGHT>
554.545

> <EXACT_MASS>
554.199941155

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.58941992070767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]propan-2-yl}-2H,3H,7H-furo[3,2-g]chromen-7-one

> <JCHEM_LOGP>
-0.7623677176666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.444090883036878

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.917159982335733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182351683661

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996

> <JCHEM_REFRACTIVITY>
129.62379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]propan-2-yl}-2H,3H-furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336138 (Marmesin rutinoside)
Download
PDB for NP0336138 (Marmesin rutinoside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -14.263   1.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.713   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.873   0.175   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.493   0.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.263  -1.158   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.563  -1.158   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.493  -2.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.023  -1.158   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.953  -2.492   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.253   0.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.183  -1.158   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -15.803  -1.158   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.333  -2.492   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -14.263  -3.826   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.253  -2.492   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -11.183  -3.826   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.713   0.175   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.643  -1.158   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -11.953   0.175   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.563   1.509   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.253   2.843   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4    5   11                                                       
CONECT    5    4   17                                                       
CONECT    6   11   12                                                       
CONECT    7   12   16                                                       
CONECT    8   13   14                                                       
CONECT    9   15   34                                                       
CONECT   10    1   18   35                                                  
CONECT   11    4    6   13                                                  
CONECT   12    6    7   14                                                  
CONECT   13    8   11   37                                                  
CONECT   14    8   12   36                                                  
CONECT   15    9   19   38                                                  
CONECT   16    7   26   36                                                  
CONECT   17    5   27   37                                                  
CONECT   18   10   20   28                                                  
CONECT   19   15   21   29                                                  
CONECT   20   18   22   30                                                  
CONECT   21   19   23   31                                                  
CONECT   22   20   24   32                                                  
CONECT   23   21   25   33                                                  
CONECT   24   22   34   35                                                  
CONECT   25   23   38   39                                                  
CONECT   26    2    3   16   39                                             
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34    9   24                                                       
CONECT   35   10   24                                                       
CONECT   36   14   16                                                       
CONECT   37   13   17                                                       
CONECT   38   15   25                                                       
CONECT   39   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

Download
3D PDB for NP0336138 (Marmesin rutinoside)
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SMILES for NP0336138 (Marmesin rutinoside)
CC1OC(OCC2OC(OC(C)(C)C3CC4=C(O3)C=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)C(O)C(O)C1O
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INCHI for NP0336138 (Marmesin rutinoside)
InChI=1/C26H34O13/c1-10-18(28)20(30)22(32)24(35-10)34-9-15-19(29)21(31)23(33)25(38-15)39-26(2,3)16-7-12-6-11-4-5-17(27)37-13(11)8-14(12)36-16/h4-6,8,10,15-16,18-25,28-33H,7,9H2,1-3H3
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SynonymsNot Available
Chemical FormulaC26H34O13
Average Mass554.5450 Da
Monoisotopic Mass554.19994 Da
IUPAC Name2-{2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]propan-2-yl}-2H,3H,7H-furo[3,2-g]chromen-7-one
Traditional Name2-{2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]propan-2-yl}-2H,3H-furo[3,2-g]chromen-7-one
CAS Registry NumberNot Available
SMILES
CC1OC(OCC2OC(OC(C)(C)C3CC4=C(O3)C=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1/C26H34O13/c1-10-18(28)20(30)22(32)24(35-10)34-9-15-19(29)21(31)23(33)25(38-15)39-26(2,3)16-7-12-6-11-4-5-17(27)37-13(11)8-14(12)36-16/h4-6,8,10,15-16,18-25,28-33H,7,9H2,1-3H3
InChI KeyYRSYZKMFCFPXRA-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCoumarins and derivatives  
Sub ClassFuranocoumarins  
Direct ParentPsoralens  
Alternative Parents
Substituents
  • Psoralen
    • 

  • Disaccharide
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  • Glycosyl compound
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  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
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  • Coumaran
    • 

  • Alkyl aryl ether
    • 

  • Pyranone
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Lactone
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  • Secondary alcohol
    • 

  • Acetal
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP-0.76ChemAxon
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area193.83 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity129.62 m³·mol⁻¹ChemAxon
Polarizability55.59 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
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 References
  1. Zhao XY, Wang JW, Yin Y, Li K, Zhang M, Yan FP: Effect of Tong Xie Yao Fang on endogenous metabolites in urine of irritable bowel syndrome model rats. World J Gastroenterol. 2019 Sep 14;25(34):5134-5151. doi:  10.3748/wjg.v25.i34.5134. [PubMed:31558862  ]