Np mrd loader

Showing NP-Card for 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester (NP0336011)

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Record Information
Version2.0
Created at2024-09-11 04:18:59 UTC
Updated at2024-09-11 04:18:59 UTC
NP-MRD IDNP0336011
Secondary Accession NumbersNone
Natural Product Identification
Common Name1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester
Description1Alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336011 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)


  Mrv2104 05262306512D          

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M  END
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3D MOL for NP0336011 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

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3D SDF for NP0336011 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

  Mrv2104 05262306512D          

 69 75  0  0  0  0            999 V2000
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 49 16  1  0  0  0  0
 50 17  1  0  0  0  0
 51 22  2  0  0  0  0
 52 29  1  0  0  0  0
 53 33  1  0  0  0  0
 54 34  1  0  0  0  0
 55 35  1  0  0  0  0
 56 36  1  0  0  0  0
 57 37  1  0  0  0  0
 58 38  1  0  0  0  0
 59 39  1  0  0  0  0
 60 40  1  0  0  0  0
 61 41  1  0  0  0  0
 62 43  2  0  0  0  0
 63 18  1  0  0  0  0
 63 22  1  0  0  0  0
 64 24  1  0  0  0  0
 64 44  1  0  0  0  0
 65 30  1  0  0  0  0
 65 44  1  0  0  0  0
 66 31  1  0  0  0  0
 66 45  1  0  0  0  0
 67 32  1  0  0  0  0
 67 46  1  0  0  0  0
 68 42  1  0  0  0  0
 68 45  1  0  0  0  0
 69 43  1  0  0  0  0
 69 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336011

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C48H76O21/c1-19(20(2)43(62)69-46-42(39(59)36(56)32(67-46)18-63-22(4)51)68-45-41(61)38(58)35(55)31(17-50)66-45)13-29(52)21(3)26-9-10-27-25-8-7-23-14-24(64-44-40(60)37(57)34(54)30(16-49)65-44)15-33(53)48(23,6)28(25)11-12-47(26,27)5/h7,21,24-42,44-46,49-50,52-61H,8-18H2,1-6H3/b20-19-

> <INCHI_KEY>
CBKQGELSNULPLY-VXPUYCOJNA-N

> <FORMULA>
C48H76O21

> <MOLECULAR_WEIGHT>
989.115

> <EXACT_MASS>
988.487909467

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
104.24577086800561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (2Z)-5-hydroxy-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate

> <JCHEM_LOGP>
-1.6052870910000019

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.3131350340143

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847205937756176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775347656677

> <JCHEM_POLAR_SURFACE_AREA>
341.5100000000001

> <JCHEM_REFRACTIVITY>
236.93940000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (2Z)-5-hydroxy-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336011 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)
Download
PDB for NP0336011 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)
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      14.458   2.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.349   4.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.302   4.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.925  11.368   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.759  -5.024   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.808  15.389   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.977  10.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.878   3.815   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.506   9.942   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.752  -3.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.389  13.962   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.502  10.736   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.268  -4.117   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.914  13.752   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.447  11.952   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.261  -2.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.495  12.325   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.973  11.741   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.737  -1.492   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.549  11.109   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.553  10.315   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.243   6.457   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.222  -1.221   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.024  11.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.608   9.099   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.282  -6.472   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.283  15.600   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.561   8.726   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.988   1.383   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.791  -5.566   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      20.859  14.967   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.867  13.379   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.777  -3.211   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      22.020  12.115   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      15.918  12.957   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -4.730  -0.314   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      20.130   9.683   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.717   6.668   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.031   9.731   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.229  -2.398   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      17.443  12.747   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.082   9.310   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      17.079  10.104   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      15.188   7.673   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7    8   23                                                       
CONECT    8    7   25                                                       
CONECT    9   10   26                                                       
CONECT   10    9   27                                                       
CONECT   11   12   28                                                       
CONECT   12   11   47                                                       
CONECT   13   19   29                                                       
CONECT   14   23   24                                                       
CONECT   15   24   33                                                       
CONECT   16   30   49                                                       
CONECT   17   31   50                                                       
CONECT   18   32   63                                                       
CONECT   19    1   13   20                                                  
CONECT   20    2   19   43                                                  
CONECT   21    3   26   29                                                  
CONECT   22    4   51   63                                                  
CONECT   23    7   14   48                                                  
CONECT   24   14   15   64                                                  
CONECT   25    8   27   28                                                  
CONECT   26    9   21   47                                                  
CONECT   27   10   25   47                                                  
CONECT   28   11   25   48                                                  
CONECT   29   13   21   52                                                  
CONECT   30   16   34   65                                                  
CONECT   31   17   35   66                                                  
CONECT   32   18   36   67                                                  
CONECT   33   15   48   53                                                  
CONECT   34   30   37   54                                                  
CONECT   35   31   38   55                                                  
CONECT   36   32   39   56                                                  
CONECT   37   34   40   57                                                  
CONECT   38   35   41   58                                                  
CONECT   39   36   42   59                                                  
CONECT   40   37   44   60                                                  
CONECT   41   38   45   61                                                  
CONECT   42   39   46   68                                                  
CONECT   43   20   62   69                                                  
CONECT   44   40   64   65                                                  
CONECT   45   41   66   68                                                  
CONECT   46   42   67   69                                                  
CONECT   47    5   12   26   27                                             
CONECT   48    6   23   28   33                                             
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   22                                                            
CONECT   52   29                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
CONECT   56   36                                                            
CONECT   57   37                                                            
CONECT   58   38                                                            
CONECT   59   39                                                            
CONECT   60   40                                                            
CONECT   61   41                                                            
CONECT   62   43                                                            
CONECT   63   18   22                                                       
CONECT   64   24   44                                                       
CONECT   65   30   44                                                       
CONECT   66   31   45                                                       
CONECT   67   32   46                                                       
CONECT   68   42   45                                                       
CONECT   69   43   46                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

Download
3D PDB for NP0336011 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)
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SMILES for NP0336011 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
Download
INCHI for NP0336011 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)
InChI=1/C48H76O21/c1-19(20(2)43(62)69-46-42(39(59)36(56)32(67-46)18-63-22(4)51)68-45-41(61)38(58)35(55)31(17-50)66-45)13-29(52)21(3)26-9-10-27-25-8-7-23-14-24(64-44-40(60)37(57)34(54)30(16-49)65-44)15-33(53)48(23,6)28(25)11-12-47(26,27)5/h7,21,24-42,44-46,49-50,52-61H,8-18H2,1-6H3/b20-19-
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View in JSmol
Synonyms
ValueSource
1a,3b,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
1a,3b,22R-Trihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
1Α,3β,22R-trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
1Α,3β,22R-trihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
Chemical FormulaC48H76O21
Average Mass989.1150 Da
Monoisotopic Mass988.48791 Da
IUPAC Name6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (2Z)-5-hydroxy-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate
Traditional Name6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (2Z)-5-hydroxy-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate
CAS Registry NumberNot Available
SMILES
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1/C48H76O21/c1-19(20(2)43(62)69-46-42(39(59)36(56)32(67-46)18-63-22(4)51)68-45-41(61)38(58)35(55)31(17-50)66-45)13-29(52)21(3)26-9-10-27-25-8-7-23-14-24(64-44-40(60)37(57)34(54)30(16-49)65-44)15-33(53)48(23,6)28(25)11-12-47(26,27)5/h7,21,24-42,44-46,49-50,52-61H,8-18H2,1-6H3/b20-19-
InChI KeyCBKQGELSNULPLY-VXPUYCOJNA-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • Ergostane-skeleton
    • 

  • Steroidal glycoside
    • 

  • Dihydroxy bile acid, alcohol, or derivatives
    • 

  • Hydroxy bile acid, alcohol, or derivatives
    • 

  • Bile acid, alcohol, or derivatives
    • 

  • 22-hydroxysteroid
    • 

  • Diterpenoid
    • 

  • 1-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Delta-5-steroid
    • 

  • Terpene glycoside
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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-1.6ChemAxon
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area341.51 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity236.94 m³·mol⁻¹ChemAxon
Polarizability104.25 ųChemAxon
Number of Rings7ChemAxon
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 ReferencesNot Available