NP-MRD: Showing NP-Card for 2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate (NP0328937)

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Record Information

Version

2.0

Created at

2022-09-12 12:50:30 UTC

Updated at

2022-09-12 12:50:31 UTC

NP-MRD ID

NP0328937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

Description

2,3,5-Trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate is found in Anodendron affine. 2,3,5-Trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516342D          

 53 56  0  0  0  0            999 V2000
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -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
   -3.5724   -3.7125    0.0000 O   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
   -3.5724   -5.3625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -4.9500    0.0000 C   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
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   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    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
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   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
   -7.8592   -6.1875    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
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 10 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  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
 24 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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 20 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  2  0  0  0  0
 12 48  1  0  0  0  0
  8 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    6.4668    4.2388    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.4814   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    3.9976   -1.2979 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1346    3.0416   -1.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    3.0210   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2722    1.8188   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    1.8868    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    0.7775    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.8978    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6726    2.4877    4.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    0.3933    5.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -0.4808    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6601   -2.5316    1.1523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0529   -2.2664    1.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -3.0477    2.1118 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.9632   -2.6179    1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6952   -2.6080   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1235   -2.3326   -1.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9596   -2.6773   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -3.0695   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9424   -2.5999   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    0.6100   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    4.5743   -3.0157 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8509    5.6975   -3.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8445    3.0331   -2.3840 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.9444   -1.6712    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9216   -4.1896   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5647   -2.4239   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3341   -4.0353    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -1.4921   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -2.7950   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -2.9548   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    0.5606   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    3.7174   -3.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657    6.3926   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378    5.8934   -3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    6.2728   -5.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 57  1  1
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  1 55  1  0
  1 56  1  0
 52106  1  6
 53107  1  0
M  END


  Mrv1533004191516342D          

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   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 36  1  0  0  0  0
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 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 20 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  2  0  0  0  0
 12 48  1  0  0  0  0
  8 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(O)C(OC(=O)C2=CC(CC=C(C)C)=C(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(CC=C(C)C)=C2)C(OC)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O17/c1-15(2)7-9-17-11-19(34(46)52-33-26(42)25(41)31(47-5)29(45)32(33)48-6)12-18(10-8-16(3)4)30(17)53-36-28(44)24(40)23(39)21(51-36)14-50-35-27(43)22(38)20(37)13-49-35/h7-8,11-12,20-29,31-33,35-45H,9-10,13-14H2,1-6H3

> <INCHI_KEY>
WXLFJWDKIOAIRH-UHFFFAOYSA-N

> <FORMULA>
C36H54O17

> <MOLECULAR_WEIGHT>
758.811

> <EXACT_MASS>
758.336100279

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.37288443238126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-0.25545691600000087

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.307029264766545

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.84725150475478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486859975107455

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
184.16110000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

> <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     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   49                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   48                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27   35                                                  
CONECT   35   34                                                            
CONECT   36   24   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   22   41                                                  
CONECT   41   40                                                            
CONECT   42   20   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   42   12                                                       
CONECT   49    8   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49    3   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Value	Source
2,3,5-Trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoic acid	Generator

Chemical Formula

C₃₆H₅₄O₁₇

Average Mass

758.8110 Da

Monoisotopic Mass

758.33610 Da

IUPAC Name

2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

Traditional Name

2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

CAS Registry Number

Not Available

SMILES

COC1C(O)C(O)C(OC(=O)C2=CC(CC=C(C)C)=C(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(CC=C(C)C)=C2)C(OC)C1O

InChI Identifier

InChI=1S/C36H54O17/c1-15(2)7-9-17-11-19(34(46)52-33-26(42)25(41)31(47-5)29(45)32(33)48-6)12-18(10-8-16(3)4)30(17)53-36-28(44)24(40)23(39)21(51-36)14-50-35-27(43)22(38)20(37)13-49-35/h7-8,11-12,20-29,31-33,35-45H,9-10,13-14H2,1-6H3

InChI Key

WXLFJWDKIOAIRH-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
Anodendron affine	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Cyclohexanol
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ether
Acetal
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.26	ALOGPS
logP	-0.26	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	263.75 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	184.16 m³·mol⁻¹	ChemAxon
Polarizability	77.37 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

73816124

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate (NP0328937)

MOL for NP0328937 (2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

3D MOL for NP0328937 (2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

3D SDF for NP0328937 (2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

3D-SDF for NP0328937 (2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

PDB for NP0328937 (2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

3D PDB for NP0328937 (2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

SMILES for NP0328937 (2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

INCHI for NP0328937 (2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

Structure for NP0328937 (2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

3D Structure for NP0328937 (2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)