NP-MRD: Showing NP-Card for Myricanene B 5-[arabinosyl-(1->6)-glucoside] (NP0336133)

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Record Information

Version

2.0

Created at

2024-09-11 04:53:12 UTC

Updated at

2024-09-11 04:53:12 UTC

NP-MRD ID

NP0336133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myricanene B 5-[arabinosyl-(1->6)-glucoside]

Description

Myricanene B 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 Myricanene B 5-[arabinosyl-(1->6)-glucoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307252D          

 45 49  0  0  0  0            999 V2000
   -3.5080    0.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    2.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    3.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803   -0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    3.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    4.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    4.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471    4.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    5.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    5.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    5.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201    6.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    4.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104    5.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266    5.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    3.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    4.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251    6.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412    6.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
  4 36  1  0  0  0  0
  3 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
 43 40  1  0  0  0  0
 42 39  1  0  0  0  0
 32 38  1  0  0  0  0
M  END


  Mrv2104 05262307252D          

 45 49  0  0  0  0            999 V2000
   -3.5080    0.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    2.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    3.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803   -0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    3.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    4.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    4.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471    4.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    5.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    5.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    5.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201    6.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    4.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104    5.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266    5.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    3.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    4.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251    6.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412    6.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
  4 36  1  0  0  0  0
  3 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
 43 40  1  0  0  0  0
 42 39  1  0  0  0  0
 32 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336133

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C32H42O13/c1-40-29-19-13-17(9-7-5-3-4-6-8-16-10-11-20(34)18(19)12-16)28(30(29)41-2)45-32-27(39)25(37)24(36)22(44-32)15-42-31-26(38)23(35)21(14-33)43-31/h4,6,10-13,21-27,31-39H,3,5,7-9,14-15H2,1-2H3/b6-4+

> <INCHI_KEY>
CKGPMQKYPJTHRX-GQCTYLIANA-N

> <FORMULA>
C32H42O13

> <MOLECULAR_WEIGHT>
634.675

> <EXACT_MASS>
634.262541412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.54368175051607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.7134677506666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.937163295774136

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.995033636638796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
159.07940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <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  O   UNK     0      -6.548   1.088   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.981  -1.911   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.369  -1.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.309   1.557   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.446   2.916   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.803   5.324   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.704   4.075   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.074   2.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.975   1.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.507   1.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.138   2.983   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.236   4.232   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.867   5.637   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.399   5.794   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.670   3.140   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.301   4.545   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.083  -1.055   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.055   0.139   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.576  -0.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.123  -1.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.151  -2.739   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.630  -2.494   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.658  -3.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.137  -3.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.433   6.729   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.965   6.886   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.596   8.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.694   9.539   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.162   9.383   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.532   7.978   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.128   8.447   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.758   9.852   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.325  10.944   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.261  10.631   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.000   7.821   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.251   0.252   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.064  11.340   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.290  10.009   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.317   8.861   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.726   9.484   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.570  11.016   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.993   7.356   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -11.058   8.710   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -12.180  11.563   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.717  12.043   0.000  0.00  0.00           C+0
CONECT    1   19                                                            
CONECT    2    3   24                                                       
CONECT    3    2   36                                                       
CONECT    4    5   36                                                       
CONECT    5    4    8                                                       
CONECT    6    7   25                                                       
CONECT    7    6    8   12                                                  
CONECT    8    5    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   15                                                  
CONECT   12    7   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16                                                       
CONECT   16   15                                                            
CONECT   17   18   22                                                       
CONECT   18   10   17   19                                                  
CONECT   19    1   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24    2   23                                                       
CONECT   25    6   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   34                                                  
CONECT   30   25   29   35                                                  
CONECT   31   27   32                                                       
CONECT   32   31   38                                                       
CONECT   33   28                                                            
CONECT   34   29                                                            
CONECT   35   30                                                            
CONECT   36    4    3                                                       
CONECT   37   38   41                                                       
CONECT   38   37   39   32                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   37   45                                                  
CONECT   42   39                                                            
CONECT   43   40                                                            
CONECT   44   45                                                            
CONECT   45   44   41                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₃

Average Mass

634.6750 Da

Monoisotopic Mass

634.26254 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(C\C=C\CCCC2)=C1

InChI Identifier

InChI=1/C32H42O13/c1-40-29-19-13-17(9-7-5-3-4-6-8-16-10-11-20(34)18(19)12-16)28(30(29)41-2)45-32-27(39)25(37)24(36)22(44-32)15-42-31-26(38)23(35)21(14-33)43-31/h4,6,10-13,21-27,31-39H,3,5,7-9,14-15H2,1-2H3/b6-4+

InChI Key

CKGPMQKYPJTHRX-GQCTYLIANA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This 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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,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
Polyol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

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	1.71	ChemAxon
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.08 m³·mol⁻¹	ChemAxon
Polarizability	65.54 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

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

Not Available

Showing NP-Card for Myricanene B 5-[arabinosyl-(1->6)-glucoside] (NP0336133)

MOL for NP0336133 (Myricanene B 5-[arabinosyl-(1->6)-glucoside])

3D MOL for NP0336133 (Myricanene B 5-[arabinosyl-(1->6)-glucoside])

3D SDF for NP0336133 (Myricanene B 5-[arabinosyl-(1->6)-glucoside])

3D-SDF for NP0336133 (Myricanene B 5-[arabinosyl-(1->6)-glucoside])

PDB for NP0336133 (Myricanene B 5-[arabinosyl-(1->6)-glucoside])

3D PDB for NP0336133 (Myricanene B 5-[arabinosyl-(1->6)-glucoside])

SMILES for NP0336133 (Myricanene B 5-[arabinosyl-(1->6)-glucoside])

INCHI for NP0336133 (Myricanene B 5-[arabinosyl-(1->6)-glucoside])

Structure for NP0336133 (Myricanene B 5-[arabinosyl-(1->6)-glucoside])

3D Structure for NP0336133 (Myricanene B 5-[arabinosyl-(1->6)-glucoside])