NP-MRD: Showing NP-Card for (2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate (NP0303955)

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Record Information

Version

2.0

Created at

2022-09-10 18:42:57 UTC

Updated at

2022-09-10 18:42:57 UTC

NP-MRD ID

NP0303955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate

Description

(2-{[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate belongs to the class of organic compounds known as tetralins. (2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate is found in Viburnum cylindricum. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane (2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514042D          

 47 50  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  6  1  0  0  0  0
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 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
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    4.3907    2.7917    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5860   -1.2132    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2789    0.5935    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    0.9238    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703    1.6726    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    1.3672    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    3.3813    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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M  END


  Mrv1533004191514042D          

 47 50  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 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
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2OC2OC(CO)C(O)C(O)C2O)C(OC(C)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O17/c1-13(32)41-12-20-23(36)25(38)27(43-14(2)33)30(47-20)45-18-9-5-7-16(34)21(18)28(40)42-11-15-6-3-4-8-17(15)44-29-26(39)24(37)22(35)19(10-31)46-29/h3-9,19-20,22-27,29-31,34-39H,10-12H2,1-2H3

> <INCHI_KEY>
IBTNBNCOLYFWDC-UHFFFAOYSA-N

> <FORMULA>
C30H36O17

> <MOLECULAR_WEIGHT>
668.601

> <EXACT_MASS>
668.195249699

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.78945449652372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.21338543366666635

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.082279832030794

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.732948740752468

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344897183

> <JCHEM_POLAR_SURFACE_AREA>
257.42999999999995

> <JCHEM_REFRACTIVITY>
151.23040000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.004 -21.560   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.672 -23.100   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39    8   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    6   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoic acid	Generator

Chemical Formula

C₃₀H₃₆O₁₇

Average Mass

668.6010 Da

Monoisotopic Mass

668.19525 Da

IUPAC Name

(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate

Traditional Name

(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2OC2OC(CO)C(O)C(O)C2O)C(OC(C)=O)C(O)C1O

InChI Identifier

InChI=1S/C30H36O17/c1-13(32)41-12-20-23(36)25(38)27(43-14(2)33)30(47-20)45-18-9-5-7-16(34)21(18)28(40)42-11-15-6-3-4-8-17(15)44-29-26(39)24(37)22(35)19(10-31)46-29/h3-9,19-20,22-27,29-31,34-39H,10-12H2,1-2H3

InChI Key

IBTNBNCOLYFWDC-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
Viburnum cylindricum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
3-alkylindole
Indole
Indole or derivatives
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Heteroaromatic compound
Pyrrole
Cyclic carboximidic acid
Tertiary amine
Azacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
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	0.3	ALOGPS
logP	-0.21	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	257.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	151.23 m³·mol⁻¹	ChemAxon
Polarizability	62.79 Å³	ChemAxon
Number of Rings	4	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

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References

General References

LOTUS database [Link]

Showing NP-Card for (2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate (NP0303955)

MOL for NP0303955 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate)

3D MOL for NP0303955 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate)

3D SDF for NP0303955 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate)

3D-SDF for NP0303955 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate)

PDB for NP0303955 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate)

3D PDB for NP0303955 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate)

SMILES for NP0303955 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate)

INCHI for NP0303955 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate)

Structure for NP0303955 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate)

3D Structure for NP0303955 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxybenzoate)