NP-MRD: Showing NP-Card for 2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol (NP0304462)

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Record Information

Version

2.0

Created at

2022-09-10 19:34:27 UTC

Updated at

2022-09-10 19:34:27 UTC

NP-MRD ID

NP0304462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

Description

2-{[(3,4-Dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol is found in Tynanthus panurensis. 2-{[(3,4-Dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004181501322D          

 41 44  0  0  0  0            999 V2000
    1.6031   -8.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -9.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085   -9.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -9.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -9.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988  -10.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042  -11.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -9.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -8.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -7.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -7.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -6.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -4.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -3.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -1.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    0.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    1.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136   -0.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -2.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658   -5.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -4.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -6.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -6.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -6.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001   -7.6552    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  2  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  2  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END


  Mrv1533004181501322D          

 41 44  0  0  0  0            999 V2000
    1.6031   -8.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -9.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085   -9.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -9.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -9.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988  -10.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042  -11.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -9.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -8.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -7.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -7.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -6.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -4.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -3.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -1.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    0.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    1.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136   -0.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -2.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658   -5.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -4.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -6.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -6.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -6.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001   -7.6552    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  2  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  2  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC=C)=CC=C1OC1OC(COC2OCC(O)(COC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O15/c1-3-4-12-5-6-14(15(7-12)35-2)40-24-21(32)19(30)18(29)16(41-24)9-37-25-22(33)26(34,11-39-25)10-38-23-20(31)17(28)13(27)8-36-23/h3,5-7,13,16-25,27-34H,1,4,8-11H2,2H3

> <INCHI_KEY>
DTYUQAUPYVPPDO-UHFFFAOYSA-N

> <FORMULA>
C26H38O15

> <MOLECULAR_WEIGHT>
590.575

> <EXACT_MASS>
590.221070524

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.33541668635744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-2.0744878953333323

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.079125599253034

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.589332789804669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580406587504

> <JCHEM_POLAR_SURFACE_AREA>
226.45

> <JCHEM_REFRACTIVITY>
134.05480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       2.992 -16.179   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.898 -17.425   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.429 -17.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.334 -18.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.866 -18.349   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.771 -19.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.303 -19.434   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.208 -20.680   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.492 -16.942   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.587 -15.696   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.056 -15.857   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.150 -14.612   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.777 -13.205   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.872 -11.959   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.498 -10.552   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.593  -9.306   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.219  -7.899   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.314  -6.653   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.774  -6.653   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.298  -5.189   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.544  -4.284   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.513  -3.139   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.574  -3.139   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.098  -1.674   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.129  -0.530   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.653   0.935   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.684   2.079   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.190   1.759   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.220   2.903   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.666   0.294   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.172  -0.026   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.635  -0.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.111  -2.315   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.790  -5.189   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.254  -4.713   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.029 -10.391   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.656  -8.984   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.935 -11.637   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.466 -11.476   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.308 -13.044   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.213 -14.290   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   34                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25   33                                                  
CONECT   33   32                                                            
CONECT   34   21   18   35                                                  
CONECT   35   34                                                            
CONECT   36   15   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   13   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₁₅

Average Mass

590.5750 Da

Monoisotopic Mass

590.22107 Da

IUPAC Name

2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

Traditional Name

2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(CC=C)=CC=C1OC1OC(COC2OCC(O)(COC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H38O15/c1-3-4-12-5-6-14(15(7-12)35-2)40-24-21(32)19(30)18(29)16(41-24)9-37-25-22(33)26(34,11-39-25)10-38-23-20(31)17(28)13(27)8-36-23/h3,5-7,13,16-25,27-34H,1,4,8-11H2,2H3

InChI Key

DTYUQAUPYVPPDO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tynanthus panurensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Hydrocarbon derivative
Alcohol
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	-1.1	ALOGPS
logP	-2.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.59	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	226.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	134.05 m³·mol⁻¹	ChemAxon
Polarizability	58.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

LOTUS database [Link]

Showing NP-Card for 2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol (NP0304462)

MOL for NP0304462 (2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol)

3D MOL for NP0304462 (2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol)

3D SDF for NP0304462 (2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol)

3D-SDF for NP0304462 (2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol)

PDB for NP0304462 (2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol)

3D PDB for NP0304462 (2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol)

SMILES for NP0304462 (2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol)

INCHI for NP0304462 (2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol)

Structure for NP0304462 (2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol)

3D Structure for NP0304462 (2-{[(3,4-dihydroxy-4-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]methyl}-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol)