NP-MRD: Showing NP-Card for 17-hydrobartoloside A (NP0341815)

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Record Information

Version

2.0

Created at

2024-09-19 10:22:32 UTC

Updated at

2025-12-20 02:41:06 UTC

NP-MRD ID

NP0341815

Natural Product DOI

https://doi.org/10.57994/3302

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-hydrobartoloside A

Description

Based on a literature review very few articles have been published on 17-hydrobartoloside A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 06032312542D          

 44 45  0  0  1  0            999 V2000
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 15 44  1  0  0  0  0
M  END


  Mrv2104 06032312542D          

 44 45  0  0  1  0            999 V2000
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 15 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(Cl)CCCCCC1=CC(O[C@H]2OC[C@@H](O)[C@H](O)C2O)=C(CCCCCC(O)CCCCCC)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H63ClO7/c1-3-5-7-9-13-19-28(37)20-14-10-12-18-27-24-31(39)30(23-17-11-16-22-29(38)21-15-8-6-4-2)33(25-27)44-36-35(42)34(41)32(40)26-43-36/h24-25,28-29,32,34-36,38-42H,3-23,26H2,1-2H3/t28?,29?,32-,34+,35?,36-/m1/s1

> <INCHI_KEY>
ILJYZNUIGDHQRW-IAWVBGJXSA-N

> <FORMULA>
C36H63ClO7

> <MOLECULAR_WEIGHT>
643.34

> <EXACT_MASS>
642.4262321

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.60322642305177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R)-2-[5-(6-chlorotridecyl)-3-hydroxy-2-(6-hydroxydodecyl)phenoxy]oxane-3,4,5-triol

> <JCHEM_LOGP>
9.561458897000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.23671618139956

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.859834653367546

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2743827922426199

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
178.4971

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R)-2-[5-(6-chlorotridecyl)-3-hydroxy-2-(6-hydroxydodecyl)phenoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-23         0                                  
HETATM    1  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      20.005   6.930   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.007   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      29.341   4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.007   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      26.674   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.006   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.006   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      26.674   6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.342   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      38.677   8.470   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      40.010   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.678   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      44.011   6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      45.345   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      46.679   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.675   8.470   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      32.008   9.240   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      29.341   9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26                                                            
CONECT   28   17   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   28   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   15                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₃ClO₇

Average Mass

643.3400 Da

Monoisotopic Mass

642.42623 Da

IUPAC Name

(2R,4S,5R)-2-[5-(6-chlorotridecyl)-3-hydroxy-2-(6-hydroxydodecyl)phenoxy]oxane-3,4,5-triol

Traditional Name

(2R,4S,5R)-2-[5-(6-chlorotridecyl)-3-hydroxy-2-(6-hydroxydodecyl)phenoxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CCCCCCCC(Cl)CCCCCC1=CC(O[C@H]2OC[C@@H](O)[C@H](O)C2O)=C(CCCCCC(O)CCCCCC)C(O)=C1

InChI Identifier

InChI=1S/C36H63ClO7/c1-3-5-7-9-13-19-28(37)20-14-10-12-18-27-24-31(39)30(23-17-11-16-22-29(38)21-15-8-6-4-2)33(25-27)44-36-35(42)34(41)32(40)26-43-36/h24-25,28-29,32,34-36,38-42H,3-23,26H2,1-2H3/t28?,29?,32-,34+,35?,36-/m1/s1

InChI Key

ILJYZNUIGDHQRW-IAWVBGJXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-09-19	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-09-19	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, D2O, experimental)	[email protected]	Not Available	Not Available	2024-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-09-19	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-09-19	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.142471028, CDCl₃, simulated)	[email protected]	Not Available	Not Available	2024-09-19	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Synechocystis Synechocystis salina LEGE 06099		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.56	ChemAxon
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	178.5 m³·mol⁻¹	ChemAxon
Polarizability	77.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 17-hydrobartoloside A (NP0341815)

MOL for NP0341815 (17-hydrobartoloside A)

3D MOL for NP0341815 (17-hydrobartoloside A)

3D SDF for NP0341815 (17-hydrobartoloside A)

3D-SDF for NP0341815 (17-hydrobartoloside A)

PDB for NP0341815 (17-hydrobartoloside A)

3D PDB for NP0341815 (17-hydrobartoloside A)

SMILES for NP0341815 (17-hydrobartoloside A)

INCHI for NP0341815 (17-hydrobartoloside A)

Structure for NP0341815 (17-hydrobartoloside A)

3D Structure for NP0341815 (17-hydrobartoloside A)