NP-MRD: Showing NP-Card for Myricanene A 5-[arabinosyl-(1->6)-glucoside] (NP0334026)

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Record Information

Version

2.0

Created at

2024-09-09 21:43:53 UTC

Updated at

2024-09-09 21:43:54 UTC

NP-MRD ID

NP0334026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Constituent of the bark of Myrica rubra (Chinese bayberry). Myricanene A 5-[arabinosyl-(1->6)-glucoside] is found in fruits.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252300162D          

 47 51  0  0  0  0            999 V2000
    3.8145   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    3.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659    2.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    6.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    6.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    5.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    4.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -1.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    5.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    3.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    2.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    4.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826    0.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    4.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    5.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    1.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    3.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953    3.8211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 46  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 47  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 15 22  1  0  0  0  0
 15 42  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 29  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
 26 31  1  0  0  0  0
 26 38  1  0  0  0  0
 27 32  1  0  0  0  0
 27 39  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 40  1  0  0  0  0
 30 41  1  0  0  0  0
 31 42  1  0  0  0  0
 31 43  1  0  0  0  0
 32 44  1  0  0  0  0
 32 45  1  0  0  0  0
M  END


  Mrv2104 05252300162D          

 47 51  0  0  0  0            999 V2000
    3.8145   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    3.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659    2.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    6.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    6.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    5.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    4.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -1.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    5.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    3.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    2.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    4.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826    0.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    4.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    5.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    1.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    3.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953    3.8211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 46  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 47  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 15 22  1  0  0  0  0
 15 42  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 29  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
 26 31  1  0  0  0  0
 26 38  1  0  0  0  0
 27 32  1  0  0  0  0
 27 39  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 40  1  0  0  0  0
 30 41  1  0  0  0  0
 31 42  1  0  0  0  0
 31 43  1  0  0  0  0
 32 44  1  0  0  0  0
 32 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C([H])\CCC2=CC(=C(O)C=C2)C2=C(OC)C(OC)=C(OC3OC(COC4OC(CO)C(O)C4O)C(O)C(O)C3O)C(CCC1)=C2

> <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/h3-4,10-13,21-27,31-39H,5-9,14-15H2,1-2H3/b4-3-

> <INCHI_KEY>
YPIDUTRPMROMSO-ARJAWSKDNA-N

> <FORMULA>
C32H42O13

> <MOLECULAR_WEIGHT>
634.675

> <EXACT_MASS>
634.262541412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.74587813763685

> <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-{[(10Z)-17-hydroxy-3,4-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),10,14(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>
11.939009109998207

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.785149860031238

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995

> <JCHEM_REFRACTIVITY>
159.07940000000005

> <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-{[(10Z)-17-hydroxy-3,4-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-5-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       7.120  -3.279   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.585  -3.158   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.624   5.967   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.159   5.845   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.752   4.698   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.950   4.357   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.216   4.819   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.372   3.767   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.344   3.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.116   0.957   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.444  -0.429   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.753   1.873   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.541   2.039   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.898  12.918   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.019   6.331   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.251   2.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.006   2.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.739   0.527   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.204   0.649   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.908  -0.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.938  11.379   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.146   5.062   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.206  10.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.611   5.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.738   3.915   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.769   9.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.400   2.525   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.133   0.891   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.331  -0.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.796  -0.499   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.229   8.990   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.936   2.403   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.545  13.654   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.404  -1.995   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.658  11.020   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.948   6.574   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.797   4.036   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.706   7.808   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.528   1.256   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.993  -2.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.923  -1.768   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.356   7.721   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.716  10.442   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.808   3.672   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.598   1.013   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0       7.962   7.357   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      11.005   7.133   0.000  0.00  0.00           H+0
CONECT    1   40                                                            
CONECT    2   41                                                            
CONECT    3   46    4    5                                                  
CONECT    4    3   47    6                                                  
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   16                                                       
CONECT    9    7   17                                                       
CONECT   10   11   16                                                       
CONECT   11   10   20                                                       
CONECT   12   16   18                                                       
CONECT   13   17   19                                                       
CONECT   14   21   33                                                       
CONECT   15   22   42                                                       
CONECT   16    8   10   12                                                  
CONECT   17    9   13   28                                                  
CONECT   18   12   19   20                                                  
CONECT   19   13   18   29                                                  
CONECT   20   11   18   34                                                  
CONECT   21   14   23   43                                                  
CONECT   22   15   24   44                                                  
CONECT   23   21   26   35                                                  
CONECT   24   22   25   36                                                  
CONECT   25   24   27   37                                                  
CONECT   26   23   31   38                                                  
CONECT   27   25   32   39                                                  
CONECT   28   17   30   45                                                  
CONECT   29   19   30   40                                                  
CONECT   30   28   29   41                                                  
CONECT   31   26   42   43                                                  
CONECT   32   27   44   45                                                  
CONECT   33   14                                                            
CONECT   34   20                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40    1   29                                                       
CONECT   41    2   30                                                       
CONECT   42   15   31                                                       
CONECT   43   21   31                                                       
CONECT   44   22   32                                                       
CONECT   45   28   32                                                       
CONECT   46    3                                                            
CONECT   47    4                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    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-{[(10Z)-17-hydroxy-3,4-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),10,14(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-{[(10Z)-17-hydroxy-3,4-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-5-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])\CCC2=CC(=C(O)C=C2)C2=C(OC)C(OC)=C(OC3OC(COC4OC(CO)C(O)C4O)C(O)C(O)C3O)C(CCC1)=C2

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/h3-4,10-13,21-27,31-39H,5-9,14-15H2,1-2H3/b4-3-

InChI Key

YPIDUTRPMROMSO-ARJAWSKDNA-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	1.71	ChemAxon
pKa (Strongest Acidic)	9.79	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	64.75 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 A 5-[arabinosyl-(1->6)-glucoside] (NP0334026)

MOL for NP0334026 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

3D MOL for NP0334026 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

3D SDF for NP0334026 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

3D-SDF for NP0334026 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

PDB for NP0334026 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

3D PDB for NP0334026 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

SMILES for NP0334026 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

INCHI for NP0334026 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

Structure for NP0334026 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])

3D Structure for NP0334026 (Myricanene A 5-[arabinosyl-(1->6)-glucoside])