NP-MRD: Showing NP-Card for (+)-6-O-Galloylsalidroside (NP0073322)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 18:35:57 UTC

Updated at

2022-04-28 18:35:57 UTC

NP-MRD ID

NP0073322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-6-O-Galloylsalidroside

Description

CHEMBL1770695 belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. (+)-6-O-Galloylsalidroside is found in Pelargonium reniforme, Quercus salicina, Rhodiola crenulata and Rhodiola rosea. Based on a literature review very few articles have been published on CHEMBL1770695.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220352D          

 32 34  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
  3 30  1  6  0  0  0
  2 31  1  1  0  0  0
  1 32  1  6  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    3.0967   -1.1731    2.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482   -0.2502    1.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    0.6797    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    0.6784    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -0.5647    0.8575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7245   -0.4622    1.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -0.6616   -0.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8336   -0.5790    0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -1.7459    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9612   -1.6146    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6933   -0.4892   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -0.6024   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0968    0.4336   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0521    1.6782   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7256    2.7664   -1.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3309    1.8075    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    0.7660    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    0.3845   -1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0868    0.4745   -2.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    0.0623   -1.5722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9395    1.2256   -1.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -0.7215   -0.5779 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9440   -2.0808   -0.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -0.1279    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    0.8915    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982    1.0533    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    2.1151   -0.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6954    0.1505    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0477    0.2767    0.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388   -0.8938    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678   -1.7976    2.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960   -1.0189    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.5566    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    0.8331    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.4287    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -1.6525   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -1.7803   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103   -2.6448    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940   -1.4479    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527   -2.5241    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4400   -1.5765   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6633    0.3548   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2479    2.6415   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251    2.8065    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031    0.9150    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    1.3694   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    1.4473   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -0.5670   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.7790   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -0.4539   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -2.0944   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    1.5777    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372    2.7610   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3499    1.0394    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1506   -1.7393    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -1.8322    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 22  1  0
 22 23  1  0
 22  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 32 24  1  0
 17 11  1  0
 21 49  1  0
 20 48  1  6
 22 50  1  1
 23 51  1  0
  5 35  1  1
  4 33  1  0
  4 34  1  0
 25 52  1  0
 27 53  1  0
 29 54  1  0
 31 55  1  0
 32 56  1  0
  7 36  1  6
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  1
 19 47  1  0
M  END


  Mrv1652304282220352D          

 32 34  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
  3 30  1  6  0  0  0
  2 31  1  1  0  0  0
  1 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0073322

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OCCC2=CC=C(O)C=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O11/c22-12-3-1-10(2-4-12)5-6-30-21-19(28)18(27)17(26)15(32-21)9-31-20(29)11-7-13(23)16(25)14(24)8-11/h1-4,7-8,15,17-19,21-28H,5-6,9H2/t15-,17-,18+,19-,21-/m1/s1

> <INCHI_KEY>
BHUHTEAJYSUNLI-PEVLUNPASA-N

> <FORMULA>
C21H24O11

> <MOLECULAR_WEIGHT>
452.412

> <EXACT_MASS>
452.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.00606834378659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
1.00476017

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.167402208798881

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.104385947398228

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649092434070621

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
107.78779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6   32                                                  
CONECT    2    1    3   31                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30    3                                                            
CONECT   31    2                                                            
CONECT   32    1                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₁₁

Average Mass

452.4120 Da

Monoisotopic Mass

452.13186 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OCCC2=CC=C(O)C=C2)[C@@H]1O

InChI Identifier

InChI=1S/C21H24O11/c22-12-3-1-10(2-4-12)5-6-30-21-19(28)18(27)17(26)15(32-21)9-31-20(29)11-7-13(23)16(25)14(24)8-11/h1-4,7-8,15,17-19,21-28H,5-6,9H2/t15-,17-,18+,19-,21-/m1/s1

InChI Key

BHUHTEAJYSUNLI-PEVLUNPASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pelargonium reniforme	Plant	KNApSAcK
Quercus salicina	LOTUS Database	35616633
Rhodiola crenulata	LOTUS Database	35616633
Rhodiola rosea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Benzoate ester
Tyrosol derivative
Pyrogallol derivative
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.57	ALOGPS
logP	1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.79 m³·mol⁻¹	ChemAxon
Polarizability	44.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10278617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13270048

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-6-O-Galloylsalidroside (NP0073322)

MOL for NP0073322 ((+)-6-O-Galloylsalidroside)

3D MOL for NP0073322 ((+)-6-O-Galloylsalidroside)

3D SDF for NP0073322 ((+)-6-O-Galloylsalidroside)

3D-SDF for NP0073322 ((+)-6-O-Galloylsalidroside)

PDB for NP0073322 ((+)-6-O-Galloylsalidroside)

3D PDB for NP0073322 ((+)-6-O-Galloylsalidroside)

SMILES for NP0073322 ((+)-6-O-Galloylsalidroside)

INCHI for NP0073322 ((+)-6-O-Galloylsalidroside)

Structure for NP0073322 ((+)-6-O-Galloylsalidroside)

3D Structure for NP0073322 ((+)-6-O-Galloylsalidroside)