NP-MRD: Showing NP-Card for (6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0298446)

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Record Information

Version

2.0

Created at

2022-09-10 09:42:19 UTC

Updated at

2022-09-10 09:42:19 UTC

NP-MRD ID

NP0298446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

(6-{[4-(3,4-Dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. (6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Sideritis raeseri. Based on a literature review very few articles have been published on (6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102211422D          

 48 51  0  0  0  0            999 V2000
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   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
   -5.7158   -1.6500    0.0000 O   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
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 O   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
   -8.5737   -4.9500    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   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
   -8.5737   -9.9000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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
   -5.0013   -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
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   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  2  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
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 19 17  1  4  0  0  0
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 26 28  2  0  0  0  0
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 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 31 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
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   -6.3606    3.8074    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6170    3.3773    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7225    4.1383    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  1
 38 82  1  0
 39 83  1  6
 40 84  1  0
 41 85  1  1
 42 86  1  0
 43 87  1  6
 44 88  1  0
 45 89  1  0
 48 90  1  0
 48 91  1  0
 48 92  1  0
M  END


  Mrv1652309102211422D          

 48 51  0  0  0  0            999 V2000
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   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
   -5.7158   -1.6500    0.0000 O   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
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 O   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
   -8.5737   -4.9500    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   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
   -8.5737   -9.9000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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
   -5.0013   -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
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   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  2  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
  9 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 31 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CCC(C)OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O15/c1-16(5-6-19-8-11-22(42-3)23(14-19)43-4)45-33-30(41)31(48-32-29(40)28(39)26(37)17(2)46-32)27(38)24(47-33)15-44-25(36)12-9-18-7-10-20(34)21(35)13-18/h7-14,16-17,24,26-35,37-41H,5-6,15H2,1-4H3

> <INCHI_KEY>
XZJRUSJBBUMNLT-UHFFFAOYSA-N

> <FORMULA>
C33H44O15

> <MOLECULAR_WEIGHT>
680.7

> <EXACT_MASS>
680.268020717

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.37637444892022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
1.9723571619999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.863697209603824

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207845217302403

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089745888

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
166.38750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21                                                       
CONECT   29   14   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33   42                                                  
CONECT   42   41                                                            
CONECT   43   31   12   44                                                  
CONECT   44   43                                                            
CONECT   45    6   46                                                       
CONECT   46   45    3   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
(6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₃H₄₄O₁₅

Average Mass

680.7000 Da

Monoisotopic Mass

680.26802 Da

IUPAC Name

(6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CCC(C)OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)C=C1OC

InChI Identifier

InChI=1S/C33H44O15/c1-16(5-6-19-8-11-22(42-3)23(14-19)43-4)45-33-30(41)31(48-32-29(40)28(39)26(37)17(2)46-32)27(38)24(47-33)15-44-25(36)12-9-18-7-10-20(34)21(35)13-18/h7-14,16-17,24,26-35,37-41H,5-6,15H2,1-4H3

InChI Key

XZJRUSJBBUMNLT-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
Sideritis raeseri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Alkyl glycoside
Disaccharide
O-glycosyl compound
Glycosyl compound
O-dimethoxybenzene
Dimethoxybenzene
Catechol
Methoxybenzene
Phenol ether
Styrene
Phenoxy compound
Anisole
Phenol
Fatty acid ester
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Ether
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	1.97	ChemAxon
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	166.39 m³·mol⁻¹	ChemAxon
Polarizability	71.38 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

85202731

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0298446)

MOL for NP0298446 ((6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0298446 ((6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0298446 ((6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0298446 ((6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0298446 ((6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0298446 ((6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0298446 ((6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0298446 ((6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0298446 ((6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0298446 ((6-{[4-(3,4-dimethoxyphenyl)butan-2-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)