NP-MRD: Showing NP-Card for {6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid (NP0296808)

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Record Information

Version

2.0

Created at

2022-09-10 06:37:42 UTC

Updated at

2022-09-10 06:37:42 UTC

NP-MRD ID

NP0296808

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid

Description

{6-[2,6-Dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid 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. {6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid is found in Diplospora dubia. {6-[2,6-Dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201500402D          

 29 30  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   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
   -3.5724   -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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  3 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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    6.6522    0.0525   -2.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    0.2137   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -0.7610   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.7007   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653    0.4217   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    0.4525    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5992    1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    2.6935    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -0.6350    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -0.5893    1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -0.1295    1.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0190   -1.0930    1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -0.7853    0.7773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3279   -1.7390   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -1.5125   -1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363    0.6278    0.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7964    1.0036    0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061    1.5408   -0.9405 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.3410    1.4482   -1.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6130    0.7291   -1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218    3.1398   -0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759    1.6400    1.2318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1863    2.6702    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    1.0859    1.9728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9739    0.6889    3.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -1.7722   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -2.8615    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -4.0259   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -1.8033   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9690    1.0422   -3.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185   -0.5195   -2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -0.5656   -3.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207    1.1481   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653   -1.6699   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.2858   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    3.4660    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    2.4112    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    3.1588    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    0.1933    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274   -1.1071    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -2.7661    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.6358   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   -2.1230   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    0.7854   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644    3.2203    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    2.1555    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    2.3525   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    1.8445    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    1.4430    3.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628   -4.4406   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -3.8105   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -4.8001   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -2.6677   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  4 29  2  0
 29 26  1  0
 26 27  1  0
 27 28  1  0
 26  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 21  1  0
 18 19  2  0
 18 20  2  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  9  6  1  0
 24 11  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  5 35  1  0
  3 34  1  0
  2 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 29 53  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 11 39  1  6
 13 40  1  1
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  6
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  1
 25 49  1  0
M  END


  Mrv1533004201500402D          

 29 30  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   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
   -3.5724   -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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  3 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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC)=CC(OC)=C1OC1OC(CO)C(OS(O)(=O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O11S/c1-4-5-9-6-10(24-2)15(11(7-9)25-3)27-17-14(20)13(19)16(12(8-18)26-17)28-29(21,22)23/h4-7,12-14,16-20H,8H2,1-3H3,(H,21,22,23)

> <INCHI_KEY>
XRTJEHUGXNDQHW-UHFFFAOYSA-N

> <FORMULA>
C17H24O11S

> <MOLECULAR_WEIGHT>
436.43

> <EXACT_MASS>
436.103932767

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.62617503760437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-1.7715921498271694

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.254402992828558

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.289333129373291

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982843682984739

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
98.46130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      -9.336  -6.930   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      -7.796  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.876  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
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   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   20   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   15   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
{6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonate	Generator
{6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulphonate	Generator
{6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₇H₂₄O₁₁S

Average Mass

436.4300 Da

Monoisotopic Mass

436.10393 Da

IUPAC Name

{6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid

Traditional Name

{6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC)=CC(OC)=C1OC1OC(CO)C(OS(O)(=O)=O)C(O)C1O

InChI Identifier

InChI=1S/C17H24O11S/c1-4-5-9-6-10(24-2)15(11(7-9)25-3)27-17-14(20)13(19)16(12(8-18)26-17)28-29(21,22)23/h4-7,12-14,16-20H,8H2,1-3H3,(H,21,22,23)

InChI Key

XRTJEHUGXNDQHW-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Diplospora dubia	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
Hexose monosaccharide
O-glycosyl compound
Monosaccharide sulfate
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Alkyl sulfate
Benzenoid
Sulfate-ester
Sulfuric acid monoester
Sulfuric acid ester
Monocyclic benzene moiety
Monosaccharide
Oxane
Organic sulfuric acid or derivatives
Secondary alcohol
Ether
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxide
Primary alcohol
Alcohol
Hydrocarbon derivative
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	0.22	ALOGPS
logP	-1.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.46 m³·mol⁻¹	ChemAxon
Polarizability	41.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

75597412

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid (NP0296808)

MOL for NP0296808 ({6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

3D MOL for NP0296808 ({6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

3D SDF for NP0296808 ({6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

3D-SDF for NP0296808 ({6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

PDB for NP0296808 ({6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

3D PDB for NP0296808 ({6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

SMILES for NP0296808 ({6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

INCHI for NP0296808 ({6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

Structure for NP0296808 ({6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

3D Structure for NP0296808 ({6-[2,6-dimethoxy-4-(prop-1-en-1-yl)phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)