NP-MRD: Showing NP-Card for 4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate (NP0322867)

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Record Information

Version

2.0

Created at

2022-09-12 01:54:49 UTC

Updated at

2022-09-12 01:54:49 UTC

NP-MRD ID

NP0322867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate

Description

4-(5-Hydroxy-4-oxo-7-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl acetate belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. 4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate is found in Garcinia dulcis. 4-(5-Hydroxy-4-oxo-7-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272007372D          

 62 66  0  0  0  0            999 V2000
 2493.7943 2503.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2491.6509 2502.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2490.9364 2502.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2491.6509 2501.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2492.3653 2500.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2491.6509 2500.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.0798 2500.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.2232 2502.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6522 2500.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0811 2500.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2494.5088 2501.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2494.5088 2502.5333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.0811 2502.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2500.9390 2501.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2499.5101 2501.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5101 2500.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2497.3666 2502.5333    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
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
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 43 44  1  0  0  0  0
 48 49  1  0  0  0  0
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 35 40  1  0  0  0  0
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 39 30  1  6  0  0  0
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M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0322867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(OC=C(C4=O)C4=CC=C(OC(C)=O)C=C4)=C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H44O21/c1-17-34(55-19(3)43)36(57-21(5)45)38(59-23(7)47)40(53-17)52-16-31-35(56-20(4)44)37(58-22(6)46)39(60-24(8)48)41(62-31)61-27-13-29(49)32-30(14-27)51-15-28(33(32)50)25-9-11-26(12-10-25)54-18(2)42/h9-15,17,31,34-41,49H,16H2,1-8H3/t17-,31+,34-,35+,36+,37-,38+,39+,40+,41+/m0/s1

> <INCHI_KEY>
YZCUKNHEZJTCLY-VFERETTOSA-N

> <FORMULA>
C41H44O21

> <MOLECULAR_WEIGHT>
872.782

> <EXACT_MASS>
872.237508437

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
86.34515357421216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-methyl-2-{[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.642457375333335

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.281960076256137

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8523353217605023

> <JCHEM_POLAR_SURFACE_AREA>
267.54999999999995

> <JCHEM_REFRACTIVITY>
198.7573999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-methyl-2-{[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxochromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
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HETATM    3  C   UNK     0    4652.4154673.705   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4653.7494676.015   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    4652.4154672.165   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    4651.0824671.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4649.7484672.165   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    4651.0824669.855   0.000  0.00  0.00           O+0
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HETATM   10  C   UNK     0    4652.4154667.545   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4651.0824666.775   0.000  0.00  0.00           C+0
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HETATM   23  C   UNK     0    4660.4174664.465   0.000  0.00  0.00           C+0
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HETATM   27  C   UNK     0    4659.0844660.615   0.000  0.00  0.00           C+0
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HETATM   32  C   UNK     0    4655.0834659.845   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    4655.0834658.305   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0    4653.7494660.615   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0    4656.4164665.235   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    4657.7504664.465   0.000  0.00  0.00           C+0
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HETATM   38  C   UNK     0    4656.4164662.155   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    4655.0834662.925   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0    4655.0834664.465   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0    4655.0834672.165   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    4653.7494671.395   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    4653.7494669.855   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    4655.0834669.085   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0    4656.4164669.855   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0    4656.4164671.395   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0    4663.0854672.165   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0    4663.0854669.085   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    4664.4184669.855   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    4664.4184671.395   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    4668.4194669.085   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    4667.0864669.855   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    4665.7524669.085   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    4665.7524667.545   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    4667.0864666.775   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    4668.4194667.545   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    4661.7514669.855   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    4660.4174669.085   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    4659.0844669.855   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    4659.0844671.395   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    4660.4174672.165   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0    4661.7514671.395   0.000  0.00  0.00           C+0
CONECT    1    2   41                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6   42                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9   10   43                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   46   60                                                       
CONECT   14   58                                                            
CONECT   15   48                                                            
CONECT   16   17   56                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   21   44                                                       
CONECT   21   20   35                                                       
CONECT   22   23   36                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   27   37                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   39                                                            
CONECT   31   32   38                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   36   40   21                                                  
CONECT   36   35   37   22                                                  
CONECT   37   36   38   26                                                  
CONECT   38   37   39   31                                                  
CONECT   39   38   40   30                                                  
CONECT   40   35   39                                                       
CONECT   41   42   46    1                                                  
CONECT   42   41   43    5                                                  
CONECT   43   42   44    9                                                  
CONECT   44   43   45   20                                                  
CONECT   45   44   46                                                       
CONECT   46   41   45   13                                                  
CONECT   47   50   62                                                       
CONECT   48   49   15   57                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   47                                                       
CONECT   51   52   56                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   49                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51   16                                                  
CONECT   57   48   62   58                                                  
CONECT   58   14   57   59                                                  
CONECT   59   58   60                                                       
CONECT   60   13   59   61                                                  
CONECT   61   60   62                                                       
CONECT   62   47   57   61                                                  
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

View in JSmol

Synonyms

Value	Source
4-(5-Hydroxy-4-oxo-7-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl acetic acid	Generator

Chemical Formula

C₄₁H₄₄O₂₁

Average Mass

872.7820 Da

Monoisotopic Mass

872.23751 Da

IUPAC Name

(2R,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-methyl-2-{[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate

Traditional Name

(2R,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-methyl-2-{[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxochromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(OC=C(C4=O)C4=CC=C(OC(C)=O)C=C4)=C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C41H44O21/c1-17-34(55-19(3)43)36(57-21(5)45)38(59-23(7)47)40(53-17)52-16-31-35(56-20(4)44)37(58-22(6)46)39(60-24(8)48)41(62-31)61-27-13-29(49)32-30(14-27)51-15-28(33(32)50)25-9-11-26(12-10-25)54-18(2)42/h9-15,17,31,34-41,49H,16H2,1-8H3/t17-,31+,34-,35+,36+,37-,38+,39+,40+,41+/m0/s1

InChI Key

YZCUKNHEZJTCLY-VFERETTOSA-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
Garcinia dulcis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
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	2.76	ALOGPS
logP	2.64	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.28	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	267.55 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	198.76 m³·mol⁻¹	ChemAxon
Polarizability	86.35 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate (NP0322867)

MOL for NP0322867 (4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

3D MOL for NP0322867 (4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

3D SDF for NP0322867 (4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

3D-SDF for NP0322867 (4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

PDB for NP0322867 (4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

3D PDB for NP0322867 (4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

SMILES for NP0322867 (4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

INCHI for NP0322867 (4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

Structure for NP0322867 (4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

3D Structure for NP0322867 (4-(5-hydroxy-4-oxo-7-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-({[(2r,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)