NP-MRD: Showing NP-Card for Wrightioside B (NP0350620)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-01-22 10:49:47 UTC

Updated at

2025-07-31 00:35:26 UTC

NP-MRD ID

NP0350620

Natural Product DOI

https://doi.org/10.57994/3598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wrightioside B

Description

Based on a literature review very few articles have been published on Wrightioside B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04212310582D          

 46 49  0  0  1  0            999 V2000
   -3.5724    2.0625    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
   -2.8579    0.8250    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    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   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  2  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
   -2.1434   -3.7125    0.0000 C   0  0  2  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
   -1.4289   -2.4750    0.0000 C   0  0  2  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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   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 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  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
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 25 13  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 11  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 36 33  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 31  1  0  0  0  0
 40 41  1  1  0  0  0
  8 42  2  0  0  0  0
  7 43  1  0  0  0  0
 43 44  2  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END


  Mrv2104 04212310582D          

 46 49  0  0  1  0            999 V2000
   -3.5724    2.0625    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
   -2.8579    0.8250    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    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   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  2  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
   -2.1434   -3.7125    0.0000 C   0  0  2  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
   -1.4289   -2.4750    0.0000 C   0  0  2  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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   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 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  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
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 25 13  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 11  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 36 33  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 31  1  0  0  0  0
 40 41  1  1  0  0  0
  8 42  2  0  0  0  0
  7 43  1  0  0  0  0
 43 44  2  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)OC[C@H]1O[C@@H](OC2=C(OC)C=C(CO)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O17/c1-39-15-6-12(9-30)4-5-14(15)43-28-25(37)23(35)26(46-29-24(36)22(34)21(33)18(10-31)44-29)19(45-28)11-42-27(38)13-7-16(40-2)20(32)17(8-13)41-3/h4-8,18-19,21-26,28-37H,9-11H2,1-3H3/t18-,19-,21-,22+,23-,24-,25-,26-,28-,29+/m1/s1

> <INCHI_KEY>
RJXDUCLNLGGBEI-FKCSJOQISA-N

> <FORMULA>
C29H38O17

> <MOLECULAR_WEIGHT>
658.606

> <EXACT_MASS>
658.210899764

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.28828822335743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_LOGP>
-1.4178522820000006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.93469415056578

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.43493038369967

> <JCHEM_PKA_STRONGEST_BASIC>
-2.825725643271632

> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994

> <JCHEM_REFRACTIVITY>
150.60500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-APR-23         0                                  
HETATM    1  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   15                                                       
CONECT   25   13   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   11   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42    8                                                            
CONECT   43    7   44                                                       
CONECT   44   43    2   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₁₇

Average Mass

658.6060 Da

Monoisotopic Mass

658.21090 Da

IUPAC Name

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)OC[C@H]1O[C@@H](OC2=C(OC)C=C(CO)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C29H38O17/c1-39-15-6-12(9-30)4-5-14(15)43-28-25(37)23(35)26(46-29-24(36)22(34)21(33)18(10-31)44-29)19(45-28)11-42-27(38)13-7-16(40-2)20(32)17(8-13)41-3/h4-8,18-19,21-26,28-37H,9-11H2,1-3H3/t18-,19-,21-,22+,23-,24-,25-,26-,28-,29+/m1/s1

InChI Key

RJXDUCLNLGGBEI-FKCSJOQISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	hanli@mail.neu.edu.cn	College of Life and Health Sciences, Northeastern University, China	Li Han	2025-01-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	hanli@mail.neu.edu.cn	College of Life and Health Sciences, Northeastern University, China	Li Han	2025-01-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	hanli@mail.neu.edu.cn	College of Life and Health Sciences, Northeastern University, China	Li Han	2025-01-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	hanli@mail.neu.edu.cn	College of Life and Health Sciences, Northeastern University, China	Li Han	2025-01-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	hanli@mail.neu.edu.cn	College of Life and Health Sciences, Northeastern University, China	Li Han	2025-01-22	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Wrightia Wrightia pubescens		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	-1.4	ChemAxon
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	252.75 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	150.6 m³·mol⁻¹	ChemAxon
Polarizability	63.29 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

Showing NP-Card for Wrightioside B (NP0350620)

MOL for NP0350620 (Wrightioside B)

3D MOL for NP0350620 (Wrightioside B)

3D SDF for NP0350620 (Wrightioside B)

3D-SDF for NP0350620 (Wrightioside B)

PDB for NP0350620 (Wrightioside B)

3D PDB for NP0350620 (Wrightioside B)

SMILES for NP0350620 (Wrightioside B)

INCHI for NP0350620 (Wrightioside B)

Structure for NP0350620 (Wrightioside B)

3D Structure for NP0350620 (Wrightioside B)