NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (NP0306755)

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Record Information

Version

2.0

Created at

2022-09-10 23:26:33 UTC

Updated at

2022-09-10 23:26:33 UTC

NP-MRD ID

NP0306755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Description

(1S,5R,8R)-8-[(3R)-3-(6-O-Galloyl-beta-D-glucopyranosyloxy)butyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]Octane-3-one 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. [(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is found in Macaranga tanarius. Based on a literature review very few articles have been published on (1S,5R,8R)-8-[(3R)-3-(6-O-Galloyl-beta-D-glucopyranosyloxy)butyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]Octane-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201262D          

 38 41  0  0  1  0            999 V2000
    4.0379    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    0.8760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4250   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7226    1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.9270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8922   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9667    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611    1.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5834    2.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9057    2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233    2.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280    3.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9153    3.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4981    2.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4885    1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583    2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137    1.2362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5312    1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.5836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5216   -0.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.6945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8866    0.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112201262D          

 38 41  0  0  1  0            999 V2000
    4.0379    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    0.8760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.3583    2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137    1.2362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5312    1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.5836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5216   -0.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.6945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8866    0.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 24 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0306755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2)O[C@@H]1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O12/c1-12(4-5-18-25(2)8-14(27)9-26(18,3)36-11-25)37-24-22(33)21(32)20(31)17(38-24)10-35-23(34)13-6-15(28)19(30)16(29)7-13/h6-7,12,17-18,20-22,24,28-33H,4-5,8-11H2,1-3H3/t12-,17-,18-,20-,21+,22-,24-,25-,26-/m1/s1

> <INCHI_KEY>
VKWMVELOQBABEA-NADNLKAXSA-N

> <FORMULA>
C26H36O12

> <MOLECULAR_WEIGHT>
540.562

> <EXACT_MASS>
540.220676599

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.529396022810744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2R)-4-[(1S,5R,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
1.053733300333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.23711648600545

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107866521509075

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490926652119846

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
129.88850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2R)-4-[(1S,5R,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       7.537   0.210   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.954   1.635   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.555   0.778   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.527  -0.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.602  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.170   1.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.349   3.117   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.966   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.966  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.170  -1.730   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.665  -3.252   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.671  -1.388   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.339  -0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.028  -0.498   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.671   1.387   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.954   2.928   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.480   2.721   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.422   3.940   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.948   3.733   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.891   4.951   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.417   4.744   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.359   5.962   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.775   7.387   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.885   5.755   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.827   6.973   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.353   6.766   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.296   7.984   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      19.937   5.341   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.463   5.134   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.995   4.123   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.579   2.698   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.469   4.330   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.532   2.308   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.058   2.101   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.590   1.089   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.174  -0.336   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.064   1.296   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.122   0.078   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8   15                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6                                                       
CONECT   16    2   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24                                                       
CONECT   33   19   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   17   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
(1S,5R,8R)-8-[(3R)-3-(6-O-Galloyl-b-D-glucopyranosyloxy)butyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3-one	Generator
(1S,5R,8R)-8-[(3R)-3-(6-O-Galloyl-β-D-glucopyranosyloxy)butyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3-one	Generator

Chemical Formula

C₂₆H₃₆O₁₂

Average Mass

540.5620 Da

Monoisotopic Mass

540.22068 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(2R)-4-[(1S,5R,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[(2R,3S,4S,5R,6R)-6-{[(2R)-4-[(1S,5R,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2)O[C@@H]1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H36O12/c1-12(4-5-18-25(2)8-14(27)9-26(18,3)36-11-25)37-24-22(33)21(32)20(31)17(38-24)10-35-23(34)13-6-15(28)19(30)16(29)7-13/h6-7,12,17-18,20-22,24,28-33H,4-5,8-11H2,1-3H3/t12-,17-,18-,20-,21+,22-,24-,25-,26-/m1/s1

InChI Key

VKWMVELOQBABEA-NADNLKAXSA-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
Macaranga tanarius	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
Galloyl ester
Alkyl glycoside
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Oxepane
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Oxolane
Ketone
Cyclic ketone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Aldehyde
Hydrocarbon derivative
Organic oxide
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	1.05	ChemAxon
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	129.89 m³·mol⁻¹	ChemAxon
Polarizability	54.53 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

101503539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (NP0306755)

MOL for NP0306755 ([(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D MOL for NP0306755 ([(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D SDF for NP0306755 ([(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0306755 ([(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

PDB for NP0306755 ([(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D PDB for NP0306755 ([(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

SMILES for NP0306755 ([(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

INCHI for NP0306755 ([(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

Structure for NP0306755 ([(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D Structure for NP0306755 ([(2r,3s,4s,5r,6r)-6-{[(2r)-4-[(1s,5r,8r)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)