Np mrd loader

Showing NP-Card for Quinquenoside F1 (NP0335842)

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Record Information
Version2.0
Created at2024-09-11 03:30:04 UTC
Updated at2024-09-11 03:30:05 UTC
NP-MRD IDNP0335842
Secondary Accession NumbersNone
Natural Product Identification
Common NameQuinquenoside F1
DescriptionQuinquenoside F1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Quinquenoside F1.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335842 (Quinquenoside F1)


  Mrv2104 05262306022D          

 57 62  0  0  0  0            999 V2000
   -2.5832    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    1.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    3.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290   -0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    0.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    2.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    3.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    3.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    4.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    3.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    4.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    5.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    6.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    5.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    5.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    6.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -2.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -2.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -0.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -1.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707   -1.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8705   -0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4422   -3.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5853   -2.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5848   -0.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1557    0.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
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 17 25  1  0  0  0  0
 21 36  1  0  0  0  0
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 36 37  1  0  0  0  0
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 37 38  1  0  0  0  0
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 39 44  1  0  0  0  0
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 40 45  1  0  0  0  0
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 46 47  1  0  0  0  0
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 51 52  1  0  0  0  0
 51 56  1  0  0  0  0
 52 57  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
Download

3D MOL for NP0335842 (Quinquenoside F1)

Download
3D SDF for NP0335842 (Quinquenoside F1)

  Mrv2104 05262306022D          

 57 62  0  0  0  0            999 V2000
   -2.5832    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7699    1.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    3.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4612   -0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    0.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9595    5.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7270   -0.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C(O)CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1/C42H74O15/c1-37(2)24-10-15-40(6)25(17-21(45)28-20(9-14-41(28,40)7)42(8,53)16-11-26(46)38(3,4)52)39(24,5)13-12-27(37)56-36-34(32(50)30(48)23(19-44)55-36)57-35-33(51)31(49)29(47)22(18-43)54-35/h20-36,43-53H,9-19H2,1-8H3

> <INCHI_KEY>
UGMWBGKFEUXCMG-UHFFFAOYNA-N

> <FORMULA>
C42H74O15

> <MOLECULAR_WEIGHT>
819.039

> <EXACT_MASS>
818.502771683

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
90.1166146056153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{[11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(2,5,6-trihydroxy-6-methylheptan-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.15017229700000184

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.682070272124871

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.083683296665926

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108376939566

> <JCHEM_POLAR_SURFACE_AREA>
259.44999999999993

> <JCHEM_REFRACTIVITY>
204.41010000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{[11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(2,5,6-trihydroxy-6-methylheptan-2-yl)-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335842 (Quinquenoside F1)
Download
PDB for NP0335842 (Quinquenoside F1)
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      -4.822   2.883   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.822   1.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.487   0.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.153   1.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.153   2.883   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.487   3.653   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.818   0.567   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.514   1.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.514   2.883   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.818   3.653   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.845   3.653   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.845   5.189   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.514   5.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.818   5.189   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.304   3.179   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.202   4.422   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.304   5.660   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.845   2.317   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.161  -0.601   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.728  -0.747   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.156   0.569   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.153   4.272   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.514   4.069   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.514   7.211   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.782   7.124   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.318   7.602   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.246   6.646   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.260   8.588   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.766   8.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.244  10.370   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.215  11.516   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.751  10.688   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.258  11.006   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.433  12.195   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.069   9.181   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.156  -0.971   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.823  -1.741   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.823  -3.281   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.157  -4.051   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.491  -3.280   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.490  -1.740   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.490  -4.051   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.490  -5.591   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.158  -5.591   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.824  -4.050   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.824  -0.970   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.157  -1.740   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.158  -3.280   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -11.492  -4.049   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.825  -3.279   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.825  -1.739   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -11.491  -0.969   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -11.492  -5.589   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.159  -6.360   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -14.159  -4.048   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -14.158  -0.968   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -11.491   0.571   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   22                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   23                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   18                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   24                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   25                                                  
CONECT   18   11                                                            
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    2   36                                                       
CONECT   22    5                                                            
CONECT   23    9                                                            
CONECT   24   13                                                            
CONECT   25   17   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   21   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   45                                                  
CONECT   41   36   40   46                                                  
CONECT   42   38   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   40                                                            
CONECT   46   41   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   56                                                  
CONECT   52   47   51   57                                                  
CONECT   53   49   54                                                       
CONECT   54   53                                                            
CONECT   55   50                                                            
CONECT   56   51                                                            
CONECT   57   52                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

Download
3D PDB for NP0335842 (Quinquenoside F1)
Download
SMILES for NP0335842 (Quinquenoside F1)
CC(C)(O)C(O)CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
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INCHI for NP0335842 (Quinquenoside F1)
InChI=1/C42H74O15/c1-37(2)24-10-15-40(6)25(17-21(45)28-20(9-14-41(28,40)7)42(8,53)16-11-26(46)38(3,4)52)39(24,5)13-12-27(37)56-36-34(32(50)30(48)23(19-44)55-36)57-35-33(51)31(49)29(47)22(18-43)54-35/h20-36,43-53H,9-19H2,1-8H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H74O15
Average Mass819.0390 Da
Monoisotopic Mass818.50277 Da
IUPAC Name2-[(4,5-dihydroxy-2-{[11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(2,5,6-trihydroxy-6-methylheptan-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(4,5-dihydroxy-2-{[11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(2,5,6-trihydroxy-6-methylheptan-2-yl)-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC(C)(O)C(O)CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
InChI Identifier
InChI=1/C42H74O15/c1-37(2)24-10-15-40(6)25(17-21(45)28-20(9-14-41(28,40)7)42(8,53)16-11-26(46)38(3,4)52)39(24,5)13-12-27(37)56-36-34(32(50)30(48)23(19-44)55-36)57-35-33(51)31(49)29(47)22(18-43)54-35/h20-36,43-53H,9-19H2,1-8H3
InChI KeyUGMWBGKFEUXCMG-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 triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Steroidal glycoside
    • 

  • 25-hydroxysteroid
    • 

  • 24-hydroxysteroid
    • 

  • 20-hydroxysteroid
    • 

  • 12-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Steroid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • 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-0.15ChemAxon
pKa (Strongest Acidic)12.08ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area259.45 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity204.41 m³·mol⁻¹ChemAxon
Polarizability90.12 ųChemAxon
Number of Rings6ChemAxon
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