NP-MRD: Showing NP-Card for Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester (NP0335325)

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Record Information

Version

2.0

Created at

2024-09-11 01:05:27 UTC

Updated at

2024-09-11 01:05:27 UTC

NP-MRD ID

NP0335325

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262303372D          

 48 51  0  0  0  0            999 V2000
   -2.8719   -3.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0931   -4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   -4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371   -5.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -5.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316   -5.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   -4.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780   -5.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -1.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -6.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -6.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -5.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -2.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -1.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -3.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7877   -4.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -2.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 25 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 17  2  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40  1  1  0  0  0  0
 40 12  1  0  0  0  0
 41  2  1  0  0  0  0
 41 13  1  0  0  0  0
 42  3  1  0  0  0  0
 42 25  1  0  0  0  0
 43 10  1  0  0  0  0
 43 27  1  0  0  0  0
 44 14  1  0  0  0  0
 44 27  1  0  0  0  0
 45 15  1  0  0  0  0
 45 28  1  0  0  0  0
 46 16  1  0  0  0  0
 46 29  1  0  0  0  0
 47 17  1  0  0  0  0
 47 29  1  0  0  0  0
 48 26  1  0  0  0  0
 48 28  1  0  0  0  0
M  END


  Mrv2104 05262303372D          

 48 51  0  0  0  0            999 V2000
   -2.8719   -3.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0931   -4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   -4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371   -5.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -5.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316   -5.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   -4.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780   -5.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -1.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -6.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -6.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -5.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -2.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -1.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -3.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7877   -4.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -2.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 25 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 17  2  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40  1  1  0  0  0  0
 40 12  1  0  0  0  0
 41  2  1  0  0  0  0
 41 13  1  0  0  0  0
 42  3  1  0  0  0  0
 42 25  1  0  0  0  0
 43 10  1  0  0  0  0
 43 27  1  0  0  0  0
 44 14  1  0  0  0  0
 44 27  1  0  0  0  0
 45 15  1  0  0  0  0
 45 28  1  0  0  0  0
 46 16  1  0  0  0  0
 46 29  1  0  0  0  0
 47 17  1  0  0  0  0
 47 29  1  0  0  0  0
 48 26  1  0  0  0  0
 48 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335325

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C3O)C2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1/C29H42O19/c1-40-12-6-11(7-13(41-2)25(12)42-3)4-5-17(32)47-29-24(39)26(48-28-22(37)19(34)15(9-31)45-28)20(35)16(46-29)10-43-27-23(38)21(36)18(33)14(8-30)44-27/h4-7,14-16,18-24,26-31,33-39H,8-10H2,1-3H3/b5-4+

> <INCHI_KEY>
PQBHLKVDBLIZKB-SNAWJCMRNA-N

> <FORMULA>
C29H42O19

> <MOLECULAR_WEIGHT>
694.636

> <EXACT_MASS>
694.232029132

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
69.1089983029814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-3.2829986463333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.215062816485192

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.771325427513764

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143480904513

> <JCHEM_POLAR_SURFACE_AREA>
282.21

> <JCHEM_REFRACTIVITY>
153.7448

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.361  -5.752   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.918  -0.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.545  -1.854   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.487  -2.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.392  -3.701   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.671  -4.023   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.950  -1.371   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.107  -8.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.759   1.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.702  -6.956   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.045  -2.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.203  -4.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.482  -1.532   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.576  -9.126   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.223   1.060   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.797  -5.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923  -3.541   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.949 -10.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.469   1.965   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.423  -4.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.418 -10.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.715   1.060   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.512  -9.448   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.986  -3.219   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.108  -2.939   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.518  -3.058   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.139  -8.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.239  -0.405   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.360  -4.625   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.012 -10.211   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.614   0.505   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.550  -2.134   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.854 -11.779   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.469   3.505   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.955  -4.143   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.791 -12.101   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.180   1.536   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.981  -9.609   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.081  -1.973   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.829  -5.591   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.387  -0.286   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.640  -3.099   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.234  -6.795   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.670  -7.880   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.699  -0.405   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.265  -5.871   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.829  -4.786   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.144  -1.651   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2   41                                                            
CONECT    3   42                                                            
CONECT    4    5   11                                                       
CONECT    5    4   17                                                       
CONECT    6   11   12                                                       
CONECT    7   11   13                                                       
CONECT    8   14   30                                                       
CONECT    9   15   31                                                       
CONECT   10   16   43                                                       
CONECT   11    4    6    7                                                  
CONECT   12    6   25   40                                                  
CONECT   13    7   25   41                                                  
CONECT   14    8   18   44                                                  
CONECT   15    9   19   45                                                  
CONECT   16   10   20   46                                                  
CONECT   17    5   32   47                                                  
CONECT   18   14   21   33                                                  
CONECT   19   15   22   34                                                  
CONECT   20   16   26   35                                                  
CONECT   21   18   23   36                                                  
CONECT   22   19   28   37                                                  
CONECT   23   21   27   38                                                  
CONECT   24   26   29   39                                                  
CONECT   25   12   13   42                                                  
CONECT   26   20   24   48                                                  
CONECT   27   23   43   44                                                  
CONECT   28   22   45   48                                                  
CONECT   29   24   46   47                                                  
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40    1   12                                                       
CONECT   41    2   13                                                       
CONECT   42    3   25                                                       
CONECT   43   10   27                                                       
CONECT   44   14   27                                                       
CONECT   45   15   28                                                       
CONECT   46   16   29                                                       
CONECT   47   17   29                                                       
CONECT   48   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₁₉

Average Mass

694.6360 Da

Monoisotopic Mass

694.23203 Da

IUPAC Name

4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Traditional Name

4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C3O)C2O)=CC(OC)=C1OC

InChI Identifier

InChI=1/C29H42O19/c1-40-12-6-11(7-13(41-2)25(12)42-3)4-5-17(32)47-29-24(39)26(48-28-22(37)19(34)15(9-31)45-28)20(35)16(46-29)10-43-27-23(38)21(36)18(33)14(8-30)44-27/h4-7,14-16,18-24,26-31,33-39H,8-10H2,1-3H3/b5-4+

InChI Key

PQBHLKVDBLIZKB-SNAWJCMRNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	-3.3	ChemAxon
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	282.21 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	153.74 m³·mol⁻¹	ChemAxon
Polarizability	69.11 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

Not Available

References

General References

Not Available

Showing NP-Card for Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester (NP0335325)

MOL for NP0335325 (Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)

3D MOL for NP0335325 (Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)

3D SDF for NP0335325 (Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)

3D-SDF for NP0335325 (Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)

PDB for NP0335325 (Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)

3D PDB for NP0335325 (Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)

SMILES for NP0335325 (Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)

INCHI for NP0335325 (Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)

Structure for NP0335325 (Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)

3D Structure for NP0335325 (Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)