NP-MRD: Showing NP-Card for (3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid (NP0289245)

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Record Information

Version

2.0

Created at

2022-09-09 19:20:28 UTC

Updated at

2022-09-09 19:20:28 UTC

NP-MRD ID

NP0289245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid

Description

(3S)-3-hydroxy-3-methyl-5-oxo-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. (3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid is found in Daphne mezereum, Edgeworthia chrysantha, Ruta corsica and Wikstroemia canescens. Based on a literature review very few articles have been published on (3S)-3-hydroxy-3-methyl-5-oxo-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221202D          

 47 51  0  0  1  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 47  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092221202D          

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   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  3 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 27 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0289245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(=O)C(OC3=CC=C4C=CC(=O)OC4=C3)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H30O16/c1-31(40,11-23(32)33)12-25(35)42-13-22-26(36)27(37)28(38)30(47-22)46-20-10-18-15(7-19(20)41-2)8-21(29(39)45-18)43-16-5-3-14-4-6-24(34)44-17(14)9-16/h3-10,22,26-28,30,36-38,40H,11-13H2,1-2H3,(H,32,33)/t22-,26-,27+,28-,30-,31+/m1/s1

> <INCHI_KEY>
ZTLZGWDERZVHNS-FGBXFWEYSA-N

> <FORMULA>
C31H30O16

> <MOLECULAR_WEIGHT>
658.565

> <EXACT_MASS>
658.153384886

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.827075295899604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-hydroxy-3-methyl-5-oxo-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid

> <JCHEM_LOGP>
0.337426774333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200506512532375

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753163151991989

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083920901482806

> <JCHEM_POLAR_SURFACE_AREA>
234.03999999999996

> <JCHEM_REFRACTIVITY>
154.50050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-hydroxy-3-methyl-5-oxo-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.127   6.160   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.207   6.160   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334  10.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.000   7.700   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18    9                                                       
CONECT   20    7   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    5   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   46                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   29   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   27   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
(3S)-3-Hydroxy-3-methyl-5-oxo-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoate	Generator

Chemical Formula

C₃₁H₃₀O₁₆

Average Mass

658.5650 Da

Monoisotopic Mass

658.15338 Da

IUPAC Name

(3S)-3-hydroxy-3-methyl-5-oxo-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid

Traditional Name

(3S)-3-hydroxy-3-methyl-5-oxo-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(=O)C(OC3=CC=C4C=CC(=O)OC4=C3)=CC2=C1

InChI Identifier

InChI=1S/C31H30O16/c1-31(40,11-23(32)33)12-25(35)42-13-22-26(36)27(37)28(38)30(47-22)46-20-10-18-15(7-19(20)41-2)8-21(29(39)45-18)43-16-5-3-14-4-6-24(34)44-17(14)9-16/h3-10,22,26-28,30,36-38,40H,11-13H2,1-2H3,(H,32,33)/t22-,26-,27+,28-,30-,31+/m1/s1

InChI Key

ZTLZGWDERZVHNS-FGBXFWEYSA-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
Daphne mezereum	LOTUS Database	35616633
Edgeworthia chrysantha	LOTUS Database	35616633
Ruta corsica	LOTUS Database	35616633
Wikstroemia canescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin-7-o-glycoside
Coumarin o-glycoside
Saccharolipid
Phenolic glycoside
Diaryl ether
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Fatty acid ester
Pyranone
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Oxane
Pyran
Tertiary alcohol
Heteroaromatic compound
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
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	0.34	ChemAxon
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	234.04 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	154.5 m³·mol⁻¹	ChemAxon
Polarizability	62.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163020588

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid (NP0289245)

MOL for NP0289245 ((3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid)

3D MOL for NP0289245 ((3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid)

3D SDF for NP0289245 ((3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid)

3D-SDF for NP0289245 ((3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid)

PDB for NP0289245 ((3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid)

3D PDB for NP0289245 ((3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid)

SMILES for NP0289245 ((3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid)

INCHI for NP0289245 ((3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid)

Structure for NP0289245 ((3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid)

3D Structure for NP0289245 ((3s)-3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-({6-methoxy-2-oxo-3-[(2-oxochromen-7-yl)oxy]chromen-7-yl}oxy)oxan-2-yl]methoxy}pentanoic acid)