NP-MRD: Showing NP-Card for Myricanol 5-(6-galloylglucoside) (NP0335940)

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Record Information

Version

2.0

Created at

2024-09-11 03:57:29 UTC

Updated at

2024-09-11 03:57:29 UTC

NP-MRD ID

NP0335940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myricanol 5-(6-galloylglucoside)

Description

Myricanol 5-(6-galloylglucoside) belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Myricanol 5-(6-galloylglucoside) is a constituent of Myrica rubra (Chinese bayberry). Myricanol 5-(6-galloylglucoside) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309112D          

 48 52  0  0  1  0            999 V2000
    7.9681   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828   -0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    1.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    2.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -0.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1392    1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19  2  1  0  0  0  0
  2 21  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
  6 20  1  0  0  0  0
  6 39  1  0  0  0  0
  7 27  1  0  0  0  0
  8 29  1  0  0  0  0
  8 42  1  0  0  0  0
  9 33  1  0  0  0  0
  9 43  1  0  0  0  0
 10 37  1  0  0  0  0
 11 39  2  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  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 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  2  0  0  0  0
 46 48  1  0  0  0  0
 47 48  2  0  0  0  0
M  END


  Mrv0541 05061309112D          

 48 52  0  0  1  0            999 V2000
    7.9681   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828   -0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    1.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    2.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -0.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1392    1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19  2  1  0  0  0  0
  2 21  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
  6 20  1  0  0  0  0
  6 39  1  0  0  0  0
  7 27  1  0  0  0  0
  8 29  1  0  0  0  0
  8 42  1  0  0  0  0
  9 33  1  0  0  0  0
  9 43  1  0  0  0  0
 10 37  1  0  0  0  0
 11 39  2  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  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 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  2  0  0  0  0
 46 48  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O14/c1-44-31-21-12-17(5-3-4-6-19(35)9-7-16-8-10-22(36)20(21)11-16)30(32(31)45-2)48-34-29(42)28(41)27(40)25(47-34)15-46-33(43)18-13-23(37)26(39)24(38)14-18/h8,10-14,19,25,27-29,34-42H,3-7,9,15H2,1-2H3

> <INCHI_KEY>
PXTKHOHAJHGCKB-UHFFFAOYSA-N

> <FORMULA>
C34H40O14

> <MOLECULAR_WEIGHT>
672.673

> <EXACT_MASS>
672.241805988

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
67.83668167254996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.4137754676666674

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.78603810635038

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.098980234312151

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6891361697500304

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
168.94619999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0      14.874  -2.034   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      17.596  -2.034   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      14.874  -6.749   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.152  -5.177   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      17.596  -5.177   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.791  -2.820   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      20.219   4.169   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.901  -0.479   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.901   2.632   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.901   4.141   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.430  -0.463   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.987  -2.034   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.708  -6.749   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.987  -5.177   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.874  -5.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.513  -4.392   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.235  -4.392   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.513  -2.820   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.235  -2.820   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.152  -2.034   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.596  -0.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.929   0.307   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.263  -0.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.596   0.307   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.596   1.847   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.660   3.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.596   4.926   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.596   6.466   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.262   0.307   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.929   1.847   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.596   2.617   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.263   7.236   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.262   1.847   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.596   4.156   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.929   6.466   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.929   4.926   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.262   4.926   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.596   7.236   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.430  -2.034   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.262   6.466   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.069  -2.820   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.540   0.307   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.540   1.847   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.069  -4.392   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.708  -2.034   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.347  -2.820   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.708  -5.177   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.347  -4.392   0.000  0.00  0.00           C+0
CONECT    1   18   19                                                       
CONECT    2   19   21                                                       
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   20   39                                                       
CONECT    7   27                                                            
CONECT    8   29   42                                                       
CONECT    9   33   43                                                       
CONECT   10   37                                                            
CONECT   11   39                                                            
CONECT   12   46                                                            
CONECT   13   47                                                            
CONECT   14   48                                                            
CONECT   15    3   16   17                                                  
CONECT   16    4   15   18                                                  
CONECT   17    5   15   19                                                  
CONECT   18    1   16   20                                                  
CONECT   19    1    2   17                                                  
CONECT   20    6   18                                                       
CONECT   21    2   22   29                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27    7   26   28                                                  
CONECT   28   27   32                                                       
CONECT   29    8   21   33                                                  
CONECT   30   22   31                                                       
CONECT   31   30   33   34                                                  
CONECT   32   28   35                                                       
CONECT   33    9   29   31                                                  
CONECT   34   31   36   37                                                  
CONECT   35   32   36   38                                                  
CONECT   36   34   35                                                       
CONECT   37   10   34   40                                                  
CONECT   38   35   40                                                       
CONECT   39    6   11   41                                                  
CONECT   40   37   38                                                       
CONECT   41   39   44   45                                                  
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   41   47                                                       
CONECT   45   41   46                                                       
CONECT   46   12   45   48                                                  
CONECT   47   13   44   48                                                  
CONECT   48   14   46   47                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₄₀O₁₄

Average Mass

672.6730 Da

Monoisotopic Mass

672.24181 Da

IUPAC Name

[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1

InChI Identifier

InChI=1S/C34H40O14/c1-44-31-21-12-17(5-3-4-6-19(35)9-7-16-8-10-22(36)20(21)11-16)30(32(31)45-2)48-34-29(42)28(41)27(40)25(47-34)15-46-33(43)18-13-23(37)26(39)24(38)14-18/h8,10-14,19,25,27-29,34-42H,3-7,9,15H2,1-2H3

InChI Key

PXTKHOHAJHGCKB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,meta-bridged biphenyls

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic 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	2.72	ALOGPS
logP	3.41	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.95 m³·mol⁻¹	ChemAxon
Polarizability	67.84 Å³	ChemAxon
Number of Rings	5	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

HMDB0036526

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015426

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

14031379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Myricanol 5-(6-galloylglucoside) (NP0335940)

MOL for NP0335940 (Myricanol 5-(6-galloylglucoside))

3D MOL for NP0335940 (Myricanol 5-(6-galloylglucoside))

3D SDF for NP0335940 (Myricanol 5-(6-galloylglucoside))

3D-SDF for NP0335940 (Myricanol 5-(6-galloylglucoside))

PDB for NP0335940 (Myricanol 5-(6-galloylglucoside))

3D PDB for NP0335940 (Myricanol 5-(6-galloylglucoside))

SMILES for NP0335940 (Myricanol 5-(6-galloylglucoside))

INCHI for NP0335940 (Myricanol 5-(6-galloylglucoside))

Structure for NP0335940 (Myricanol 5-(6-galloylglucoside))

3D Structure for NP0335940 (Myricanol 5-(6-galloylglucoside))