Np mrd loader

Showing NP-Card for Myricanol 5-[arabinosyl-(1->6)-glucoside] (NP0335392)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 01:23:36 UTC
Updated at2024-09-11 01:23:37 UTC
NP-MRD IDNP0335392
Secondary Accession NumbersNone
Natural Product Identification
Common NameMyricanol 5-[arabinosyl-(1->6)-glucoside]
DescriptionMyricanol 5-[arabinosyl-(1->6)-glucoside] 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. Based on a literature review very few articles have been published on Myricanol 5-[arabinosyl-(1->6)-glucoside].
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335392 (Myricanol 5-[arabinosyl-(1->6)-glucoside])


  Mrv2104 05262303552D          

 47 51  0  0  0  0            999 V2000
    1.7266    3.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    3.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -3.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    0.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    3.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -1.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -3.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -5.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    3.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    2.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -2.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    1.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  5  1  0  0  0  0
 16 12  2  0  0  0  0
 17  6  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  2  0  0  0  0
 28 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 32 14  1  0  0  0  0
 32 29  1  0  0  0  0
 33 14  1  0  0  0  0
 34 17  1  0  0  0  0
 35 20  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 29  1  0  0  0  0
 41 32  1  0  0  0  0
 42  1  1  0  0  0  0
 42 27  1  0  0  0  0
 43  2  1  0  0  0  0
 43 28  1  0  0  0  0
 44 13  1  0  0  0  0
 44 30  1  0  0  0  0
 45 21  1  0  0  0  0
 45 31  1  0  0  0  0
 46 26  1  0  0  0  0
 46 31  1  0  0  0  0
 47 30  1  0  0  0  0
 47 32  1  0  0  0  0
M  END
Download

3D MOL for NP0335392 (Myricanol 5-[arabinosyl-(1->6)-glucoside])

Download
3D SDF for NP0335392 (Myricanol 5-[arabinosyl-(1->6)-glucoside])

  Mrv2104 05262303552D          

 47 51  0  0  0  0            999 V2000
    1.7266    3.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    3.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -3.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    0.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    3.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -1.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -3.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -5.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    3.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    2.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -2.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    1.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  5  1  0  0  0  0
 16 12  2  0  0  0  0
 17  6  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  2  0  0  0  0
 28 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 32 14  1  0  0  0  0
 32 29  1  0  0  0  0
 33 14  1  0  0  0  0
 34 17  1  0  0  0  0
 35 20  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 29  1  0  0  0  0
 41 32  1  0  0  0  0
 42  1  1  0  0  0  0
 42 27  1  0  0  0  0
 43  2  1  0  0  0  0
 43 28  1  0  0  0  0
 44 13  1  0  0  0  0
 44 30  1  0  0  0  0
 45 21  1  0  0  0  0
 45 31  1  0  0  0  0
 46 26  1  0  0  0  0
 46 31  1  0  0  0  0
 47 30  1  0  0  0  0
 47 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335392

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC2OC(COC3OC(O)(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1/C32H44O15/c1-42-27-19-12-16(5-3-4-6-17(34)9-7-15-8-10-20(35)18(19)11-15)26(28(27)43-2)46-31-24(38)23(37)22(36)21(45-31)13-44-30-25(39)29(40)32(41,14-33)47-30/h8,10-12,17,21-25,29-31,33-41H,3-7,9,13-14H2,1-2H3

> <INCHI_KEY>
XNUIYJUJZLMXMW-UHFFFAOYNA-N

> <FORMULA>
C32H44O15

> <MOLECULAR_WEIGHT>
668.689

> <EXACT_MASS>
668.268020717

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.30102208923074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.49898683866666615

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.361409734889076

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.657059431350795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4526540675998008

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999993

> <JCHEM_REFRACTIVITY>
161.09960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335392 (Myricanol 5-[arabinosyl-(1->6)-glucoside])
Download
PDB for NP0335392 (Myricanol 5-[arabinosyl-(1->6)-glucoside])
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       3.223   7.068   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.952   6.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.860  -0.723   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.651  -2.212   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.438  -0.133   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.186  -2.333   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.466   0.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.677   2.742   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.594  -1.186   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.014   4.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.269   1.595   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.167   1.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.455  -2.756   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.133  -6.364   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.804   1.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.559   1.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.058  -1.064   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.607   2.985   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.851   3.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.479   4.254   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.319  -1.482   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.855  -1.594   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.720  -0.319   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.049   1.067   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.784  -6.865   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.694   2.676   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.902   4.174   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.366   4.062   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.432  -7.810   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.261  -5.417   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.513   1.178   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.707  -6.945   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.343  -4.839   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.396   0.326   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.817   5.644   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.527  -2.980   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.256  -0.431   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.913   2.341   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.263  -7.294   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.383  -9.349   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.433  -8.303   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.406   5.629   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.501   5.336   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.126  -4.142   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.648  -0.096   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.841   2.564   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.278  -5.466   0.000  0.00  0.00           O+0
CONECT    1   42                                                            
CONECT    2   43                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   16                                                       
CONECT    6    4   17                                                       
CONECT    7    9   15                                                       
CONECT    8   10   15                                                       
CONECT    9    7   17                                                       
CONECT   10    8   20                                                       
CONECT   11   15   18                                                       
CONECT   12   16   19                                                       
CONECT   13   21   44                                                       
CONECT   14   32   33                                                       
CONECT   15    7    8   11                                                  
CONECT   16    5   12   26                                                  
CONECT   17    6    9   34                                                  
CONECT   18   11   19   20                                                  
CONECT   19   12   18   27                                                  
CONECT   20   10   18   35                                                  
CONECT   21   13   22   45                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   31   38                                                  
CONECT   25   29   30   39                                                  
CONECT   26   16   28   46                                                  
CONECT   27   19   28   42                                                  
CONECT   28   26   27   43                                                  
CONECT   29   25   32   40                                                  
CONECT   30   25   44   47                                                  
CONECT   31   24   45   46                                                  
CONECT   32   14   29   41   47                                             
CONECT   33   14                                                            
CONECT   34   17                                                            
CONECT   35   20                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   29                                                            
CONECT   41   32                                                            
CONECT   42    1   27                                                       
CONECT   43    2   28                                                       
CONECT   44   13   30                                                       
CONECT   45   21   31                                                       
CONECT   46   26   31                                                       
CONECT   47   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

Download
3D PDB for NP0335392 (Myricanol 5-[arabinosyl-(1->6)-glucoside])
Download
SMILES for NP0335392 (Myricanol 5-[arabinosyl-(1->6)-glucoside])
COC1=C(OC2OC(COC3OC(O)(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1
Download
INCHI for NP0335392 (Myricanol 5-[arabinosyl-(1->6)-glucoside])
InChI=1/C32H44O15/c1-42-27-19-12-16(5-3-4-6-17(34)9-7-15-8-10-20(35)18(19)11-15)26(28(27)43-2)46-31-24(38)23(37)22(36)21(45-31)13-44-30-25(39)29(40)32(41,14-33)47-30/h8,10-12,17,21-25,29-31,33-41H,3-7,9,13-14H2,1-2H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC32H44O15
Average Mass668.6890 Da
Monoisotopic Mass668.26802 Da
IUPAC Name2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol
Traditional Name2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
COC1=C(OC2OC(COC3OC(O)(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1
InChI Identifier
InChI=1/C32H44O15/c1-42-27-19-12-16(5-3-4-6-17(34)9-7-15-8-10-20(35)18(19)11-15)26(28(27)43-2)46-31-24(38)23(37)22(36)21(45-31)13-44-30-25(39)29(40)32(41,14-33)47-30/h8,10-12,17,21-25,29-31,33-41H,3-7,9,13-14H2,1-2H3
InChI KeyXNUIYJUJZLMXMW-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassDiarylheptanoids  
Sub ClassCyclic diarylheptanoids  
Direct ParentMeta,meta-bridged biphenyls  
Alternative Parents
Substituents
  • Meta,meta-bridged biphenyl
    • 

  • Phenolic glycoside
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Anisole
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.5ChemAxon
pKa (Strongest Acidic)9.66ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area237.45 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity161.1 m³·mol⁻¹ChemAxon
Polarizability67.3 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available