Np mrd loader

Showing NP-Card for Soyasaponin bg (NP0049205)

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Record Information
Version2.0
Created at2022-03-17 21:08:46 UTC
Updated at2022-03-17 21:08:46 UTC
NP-MRD IDNP0049205
Secondary Accession NumbersNone
Natural Product Identification
Common NameSoyasaponin bg
DescriptionSoyasaponin bg, also known as chromosaponin I, belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Soyasaponin bg is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Soyasaponin bg has been detected, but not quantified in, a few different foods, such as common pea, pulses, and soy beans. Soyasaponin bg is found in Apios americana, Impatiens siculifer, Lupinus angustifolius, Medicago sativa, Phaseolus coccineus and Pisum sativum . This could make soyasaponin BG a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049205 (Soyasaponin bg)


  Mrv0541 02241216312D          

 75 83  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0049205 (Soyasaponin bg)

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3D SDF for NP0049205 (Soyasaponin bg)

  Mrv0541 02241216312D          

 75 83  0  0  0  0            999 V2000
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 10 11  1  0  0  0  0
 10 66  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 58  1  0  0  0  0
 18 75  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 38  1  0  0  0  0
 30 31  1  0  0  0  0
 30 44  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
 33 34  1  0  0  0  0
 33 70  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 57  1  0  0  0  0
 36 37  1  0  0  0  0
 36 47  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  2  0  0  0  0
 40 50  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 56  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 69  1  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24(2)69-46/h10,24,26,28-33,35-44,46-48,55-56,58-65H,11-22H2,1-9H3,(H,66,67)

> <INCHI_KEY>
ONAAMCDHQSWPDU-UHFFFAOYSA-N

> <FORMULA>
C54H84O21

> <MOLECULAR_WEIGHT>
1069.2322

> <EXACT_MASS>
1068.55050975

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
114.84824544433687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.6207269969999996

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.131850737529795

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317889107802729

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989604

> <JCHEM_POLAR_SURFACE_AREA>
330.51000000000005

> <JCHEM_REFRACTIVITY>
261.7791000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049205 (Soyasaponin bg)
Download
PDB for NP0049205 (Soyasaponin bg)
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       7.335   7.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.335   6.159   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.667   5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.001   6.159   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.001   7.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.334   8.469   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.334  10.009   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.668   7.699   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.003   8.469   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.666   7.699   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.666   6.159   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.000   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.334   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.999   6.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.667   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.667   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.999   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.000   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.666   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.667   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.002   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.334   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.334   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.668   0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.003   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.335   0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.335  -0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.670  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.670  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.335  -3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.335  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.003  -6.159   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.668  -5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.003   3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.335   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.335   5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.003   6.159   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.002   3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.670   3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.670   1.540   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.002   0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.668  -8.469   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.003  -7.699   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.335  -8.469   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.335 -10.009   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.670   6.159   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.002  -0.770   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -11.336  -1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.671  -0.770   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -14.003  -1.540   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.002  -8.469   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.670  -7.699   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.670  -6.159   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.999   1.540   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.665   0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.667   1.540   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.002   0.770   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.011  -0.410   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.990  -0.410   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.464  -1.855   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.991   9.650   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.000   8.469   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.010   9.650   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -12.671  -3.850   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -11.336  -3.080   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -10.002  -3.850   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -10.002  -5.390   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      11.334   5.390   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      12.668   6.159   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      14.003   5.390   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       3.087   1.992   0.000  0.00  0.00           C+0
CONECT    1    2   66                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   72                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   73                                                  
CONECT    9    8                                                            
CONECT   10   11   66                                                       
CONECT   11   10   12   14                                                  
CONECT   12    2   11   13   19                                             
CONECT   13   12                                                            
CONECT   14   11   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   21   58   75                                             
CONECT   19   12   20                                                       
CONECT   20   19   21                                                       
CONECT   21   14   18   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   17   23   25   60                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   61                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   51                                                  
CONECT   33   32   34   70                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   57                                                  
CONECT   36   35   37   47                                                  
CONECT   37   36                                                            
CONECT   38   29   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   50                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   39   42   44                                                  
CONECT   44   30   43   45                                                  
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   36   46   48                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48                                                            
CONECT   50   40                                                            
CONECT   51   32   52                                                       
CONECT   52   51   53   69                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56   48   55   57                                                  
CONECT   57   35   56                                                       
CONECT   58   18   59                                                       
CONECT   59   58   60                                                       
CONECT   60   24   59   61                                                  
CONECT   61   27   60   62   63                                             
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63                                                            
CONECT   65   66                                                            
CONECT   66    1   10   65   67                                             
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   52   68   70                                                  
CONECT   70   33   69   71                                                  
CONECT   71   70                                                            
CONECT   72    4   73                                                       
CONECT   73    8   72   74                                                  
CONECT   74   73                                                            
CONECT   75   18                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  166    0
END

Download
3D PDB for NP0049205 (Soyasaponin bg)
Download
SMILES for NP0049205 (Soyasaponin bg)
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
Download
INCHI for NP0049205 (Soyasaponin bg)
InChI=1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24(2)69-46/h10,24,26,28-33,35-44,46-48,55-56,58-65H,11-22H2,1-9H3,(H,66,67)
Download
View in JSmol
Synonyms
ValueSource
Chromosaponin IHMDB
Soyasaponin VIHMDB
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylateGenerator
Soyasaponin betagMeSH
3-O-(Rhamnopyranosyl-1-2-galactopyranosyl-1-2-glucuronopyranosyl-1-)-22-O-(3'-hydroxy-2'-methyl-5',6'-dihydro-4'-pyrone-6'-)-3,22,24-trihydroxyolean-12-eneMeSH
Soyasaponin beta gMeSH
Soyasaponin BGMeSH
Chemical FormulaC54H84O21
Average Mass1069.2322 Da
Monoisotopic Mass1068.55051 Da
IUPAC Name5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylic acid
Traditional Name5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)oxane-2-carboxylic acid
CAS Registry Number143519-54-4
SMILES
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24(2)69-46/h10,24,26,28-33,35-44,46-48,55-56,58-65H,11-22H2,1-9H3,(H,66,67)
InChI KeyONAAMCDHQSWPDU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apios americanaLOTUS Database
Glycine maxFooDB
Impatiens siculiferPlant
Lupinus angustifoliusLOTUS Database
Medicago sativaLOTUS Database
Phaseolus coccineusPlant
Pisum sativumPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane,  lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
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  • Triterpenoid
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  • Oligosaccharide
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  • Steroid
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  • Fatty acyl glycoside
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  • 1-o-glucuronide
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  • O-glucuronide
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  • Glucuronic acid or derivatives
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  • Glycosyl compound
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  • O-glycosyl compound
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  • Beta-hydroxy acid
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  • Dihydropyranone
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  • Pyran
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  • Fatty acyl
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  • Oxane
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  • Hydroxy acid
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  • Vinylogous ester
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  • Secondary alcohol
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  • Ketone
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  • Cyclic ketone
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  • Oxacycle
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  • Polyol
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  • Carboxylic acid derivative
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  • Carboxylic acid
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  • Organoheterocyclic compound
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  • Acetal
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  • Monocarboxylic acid or derivatives
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  • Alcohol
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  • Hydrocarbon derivative
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  • Carbonyl group
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  • Organooxygen compound
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  • Organic oxygen compound
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  • Primary alcohol
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  • Organic oxide
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  • 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
logP2.51ALOGPS
logP1.62ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area330.51 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity261.78 m³·mol⁻¹ChemAxon
Polarizability114.85 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0038721  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018129  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74376401  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References