NP-MRD: Showing NP-Card for 2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0189584)

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Record Information

Version

2.0

Created at

2022-09-04 06:05:15 UTC

Updated at

2022-09-04 06:05:15 UTC

NP-MRD ID

NP0189584

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

Description

2-({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)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol 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. 2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol is found in Morella rubra. 2-({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)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505362D          

 46 50  0  0  0  0            999 V2000
    6.2048   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819   -0.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7656   -0.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 45 46  1  0  0  0  0
M  END

     RDKit          2D

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M  END


  Mrv1533004241505362D          

 46 50  0  0  0  0            999 V2000
    6.2048   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819   -0.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   -1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -0.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -4.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -4.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134   -4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -4.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   -2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -2.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018   -1.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7937   -2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -2.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052   -3.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247   -3.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2523   -2.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0718   -2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768   -1.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2855   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8928   -1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7128   -0.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3804   -2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0992   -2.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303   -2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4673   -3.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   -3.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695   -4.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9580   -3.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304   -4.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661   -3.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -3.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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
 21 23  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
  9 25  2  0  0  0  0
  3 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 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C2=CC(CCCCC(O)CCC3=CC=C(O)C2=C3)=C1OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O14/c1-41-29-19-12-16(5-3-4-6-17(34)9-7-15-8-10-20(35)18(19)11-15)28(30(29)42-2)46-32-27(40)25(38)24(37)22(45-32)14-43-31-26(39)23(36)21(13-33)44-31/h8,10-12,17,21-27,31-40H,3-7,9,13-14H2,1-2H3

> <INCHI_KEY>
UIKQMJBAMKISBA-UHFFFAOYSA-N

> <FORMULA>
C32H44O14

> <MOLECULAR_WEIGHT>
652.69

> <EXACT_MASS>
652.273106097

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.90495831523101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2(19),3,5,14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.6886708803333335

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.93882058389542

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.789416590004482

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6891361697500304

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999997

> <JCHEM_REFRACTIVITY>
159.63230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2(19),3,5,14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      11.582  -0.902   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.046  -1.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.372  -2.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.836  -2.503   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.029  -1.191   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.762   0.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.080  -3.767   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.023  -5.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.500  -5.600   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.541  -7.140   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.090  -7.655   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.223  -9.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.684  -9.141   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.878  -7.829   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.145  -9.183   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.339  -7.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.533  -6.558   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.267  -5.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.462  -3.891   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.195  -2.538   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.735  -2.496   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.469  -1.142   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.540  -3.809   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.807  -5.162   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.234  -3.671   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.763  -3.494   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.682  -4.730   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.211  -4.553   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.130  -5.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.659  -5.612   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.271  -4.199   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.801  -4.022   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.557  -2.680   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.066  -2.985   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.200  -1.942   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.864  -0.439   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.243  -4.514   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      22.585  -5.270   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.843  -5.156   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.539  -6.665   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.518  -7.203   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.436  -8.439   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.988  -7.380   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.377  -8.793   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.070  -6.144   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.540  -6.321   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    7   24                                                  
CONECT   24   23   18                                                       
CONECT   25    9    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   45                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39                                                            
CONECT   41   29   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   27   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄O₁₄

Average Mass

652.6900 Da

Monoisotopic Mass

652.27311 Da

IUPAC Name

2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2(19),3,5,14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2(19),3,5,14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=CC(CCCCC(O)CCC3=CC=C(O)C2=C3)=C1OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H44O14/c1-41-29-19-12-16(5-3-4-6-17(34)9-7-15-8-10-20(35)18(19)11-15)28(30(29)42-2)46-32-27(40)25(38)24(37)22(45-32)14-43-31-26(39)23(36)21(13-33)44-31/h8,10-12,17,21-27,31-40H,3-7,9,13-14H2,1-2H3

InChI Key

UIKQMJBAMKISBA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Morella rubra	LOTUS Database	35616633

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

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	0.68	ALOGPS
logP	0.69	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.63 m³·mol⁻¹	ChemAxon
Polarizability	66.9 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

LOTUS database [Link]

Showing NP-Card for 2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0189584)

MOL for NP0189584 (2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D MOL for NP0189584 (2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D SDF for NP0189584 (2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D-SDF for NP0189584 (2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

PDB for NP0189584 (2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D PDB for NP0189584 (2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

SMILES for NP0189584 (2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

INCHI for NP0189584 (2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

Structure for NP0189584 (2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D Structure for NP0189584 (2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl}oxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)