NP-MRD: Showing NP-Card for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one (NP0161517)

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Record Information

Version

2.0

Created at

2022-09-02 19:42:35 UTC

Updated at

2022-09-02 19:42:35 UTC

NP-MRD ID

NP0161517

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

Description

2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one is found in Ammoides pusilla, Biebersteinia orphanidis, Campanula persicifolia, Citrus limon, Cremanthodium ellisii, Cynara cardunculus, Hieracium gymnocephalum, Hololepis pedunculata, Lycianthes synanthera, Meehania urticifolia, Mentha piperita, Phlomis nissolii, Pteris cretica, Saussurea medusa, Sechium edule, Setaria italica, Sonchus luxurians, Thymbra capitata and Trachycarpus fortunei. 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309272007342D          

 42 46  0  0  0  0            999 V2000
10001.4107 9999.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 32 35  1  0  0  0  0
 37  2  1  0  0  0  0
 38  3  1  0  0  0  0
M  END

     RDKit          3D

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M  END

  Mrv1652309272007342D          

 42 46  0  0  0  0            999 V2000
10001.4107 9999.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.849310001.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.849310002.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.411610002.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.697110002.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.697110001.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.411610000.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.126110001.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.126110002.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.549610003.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.835210003.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.835210002.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.549610002.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.264110002.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.264110003.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.986110002.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.271510002.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.271510001.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.986010000.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 20  1  0  0  0  0
 19 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15  7  1  6  0  0  0
 16  8  1  1  0  0  0
 17  9  1  1  0  0  0
 18 11  1  6  0  0  0
 19 10  1  1  0  0  0
 26  5  1  6  0  0  0
 24  6  1  6  0  0  0
 23 14  1  1  0  0  0
 22 13  1  6  0  0  0
 21 12  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 40  5  1  0  0  0  0
 42  4  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
  1 30  2  0  0  0  0
 28 39  2  0  0  0  0
 42 29  2  0  0  0  0
 32 35  1  0  0  0  0
 37  2  1  0  0  0  0
 38  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1

> <INCHI_KEY>
MGYBYJXAXUBTQF-FOBVWLSUSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.434270373966356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.5888699603333336

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.720847103181477

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.296797205563374

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648685994297134

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
137.90879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

> <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                                  
HETATM    1  O   UNK     0    8669.3008666.649   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8675.9568670.512   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8675.9568673.588   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8666.6398666.649   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8663.9818671.281   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8661.3218666.666   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8659.9898665.898   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8657.3218664.359   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8657.3218661.283   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8662.6498661.283   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8659.9898659.745   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8661.3218672.819   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8658.6538671.281   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8658.6538668.205   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8659.9868664.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8658.6538663.593   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8658.6538662.052   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8659.9868661.283   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8661.3208662.052   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0    8661.3208663.593   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0    8661.3188671.283   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8659.9858670.513   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8659.9858668.973   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8661.3188668.203   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    8662.6528668.973   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    8662.6528670.513   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8669.3028671.277   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8667.9688670.507   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8667.9688668.967   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8669.3028668.197   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8670.6358668.967   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8670.6358670.507   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8673.2938673.590   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8671.9598672.820   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8671.9598671.280   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8673.2938670.510   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8674.6268671.280   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8674.6268672.820   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8666.6418671.277   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8665.3078670.507   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8665.3078668.967   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8666.6418668.197   0.000  0.00  0.00           C+0
CONECT    1   30                                                            
CONECT    2   37                                                            
CONECT    3   38                                                            
CONECT    4   42                                                            
CONECT    5   26   40                                                       
CONECT    6    7   24                                                       
CONECT    7    6   15                                                       
CONECT    8   16                                                            
CONECT    9   17                                                            
CONECT   10   19                                                            
CONECT   11   18                                                            
CONECT   12   21                                                            
CONECT   13   22                                                            
CONECT   14   23                                                            
CONECT   15   16   20    7                                                  
CONECT   16   15   17    8                                                  
CONECT   17   16   18    9                                                  
CONECT   18   17   19   11                                                  
CONECT   19   18   20   10                                                  
CONECT   20   15   19                                                       
CONECT   21   22   26   12                                                  
CONECT   22   21   23   13                                                  
CONECT   23   22   24   14                                                  
CONECT   24   23   25    6                                                  
CONECT   25   24   26                                                       
CONECT   26   21   25    5                                                  
CONECT   27   28   32                                                       
CONECT   28   29   27   39                                                  
CONECT   29   28   30   42                                                  
CONECT   30   29   31    1                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27   35                                                  
CONECT   33   34   38                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   32                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38    2                                                  
CONECT   38   37   33    3                                                  
CONECT   39   40   28                                                       
CONECT   40   39   41    5                                                  
CONECT   41   40   42                                                       
CONECT   42   41    4   29                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
5,7,3',4'-Tetrahydroxyflavone 7-O-rutinoside	PhytoBank
5,7,3’,4’-Tetrahydroxyflavone 7-O-rutinoside	PhytoBank
7-Rutinosylluteolin	PhytoBank
Luteolin 7-O-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside	PhytoBank
Luteolin 7-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside	PhytoBank
Luteolin 7-O-alpha-L-rhamnosyl-(1->6)-beta-D-glucopyranoside	PhytoBank
Luteolin 7-O-α-L-rhamnosyl-(1→6)-β-D-glucopyranoside	PhytoBank
Luteolin 7-beta-rutinoside	PhytoBank
Luteolin 7-β-rutinoside	PhytoBank
Luteolin-7-O-beta-D-rutinoside	PhytoBank
Luteolin-7-O-β-D-rutinoside	PhytoBank
Luteolin 7-O-alpha-L-rhamnopyranosyl-(1→6)-beta-D-glucopyranoside	PhytoBank
Luteolin 7-O-alpha-L-rhamnosyl-(1→6)-beta-D-glucopyranoside	PhytoBank
Luteolin 7-O-rutinoside	PhytoBank
Luteolin 7-rutinoside	PhytoBank
Luteolin 7-O-neohesperidoside	PhytoBank
Scolimoside	PhytoBank
Veronicastroside	PhytoBank

Chemical Formula

C₂₇H₃₀O₁₅

Average Mass

594.5181 Da

Monoisotopic Mass

594.15847 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1

InChI Key

MGYBYJXAXUBTQF-FOBVWLSUSA-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
Ammoides pusilla	LOTUS Database	35616633
Biebersteinia orphanidis	LOTUS Database	35616633
Campanula persicifolia	LOTUS Database	35616633
Citrus limon	LOTUS Database	35616633
Cremanthodium ellisii	LOTUS Database	35616633
Cynara cardunculus	LOTUS Database	35616633
Hieracium gymnocephalum	LOTUS Database	35616633
Hololepis pedunculata	LOTUS Database	35616633
Lycianthes synanthera	LOTUS Database	35616633
Meehania urticifolia	LOTUS Database	35616633
Mentha piperita	LOTUS Database	35616633
Phlomis nissolii	LOTUS Database	35616633
Pteris cretica	LOTUS Database	35616633
Saussurea medusa	LOTUS Database	35616633
Sechium edule	LOTUS Database	35616633
Setaria italica	LOTUS Database	35616633
Sonchus luxurians	LOTUS Database	35616633
Thymbra capitata	LOTUS Database	35616633
Trachycarpus fortunei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.01	ALOGPS
logP	-0.59	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.91 m³·mol⁻¹	ChemAxon
Polarizability	56.43 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

10461109

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one (NP0161517)

MOL for NP0161517 (2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one)

3D MOL for NP0161517 (2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one)

3D SDF for NP0161517 (2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one)

3D-SDF for NP0161517 (2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one)

PDB for NP0161517 (2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one)

3D PDB for NP0161517 (2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one)

SMILES for NP0161517 (2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one)

INCHI for NP0161517 (2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one)

Structure for NP0161517 (2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one)

3D Structure for NP0161517 (2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one)