NP-MRD: Showing NP-Card for Isorhamnetin 3-(6''-acetylglucoside) (NP0053958)

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Record Information

Version

2.0

Created at

2022-04-28 00:27:47 UTC

Updated at

2022-04-28 00:27:47 UTC

NP-MRD ID

NP0053958

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isorhamnetin 3-(6''-acetylglucoside)

Description

CHEMBL390639 belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Isorhamnetin 3-(6''-acetylglucoside) is found in Abies spectabilis, Hemerocallis fulva, Marrubium velutinum, Picea abies , Pinus contorta , Pinus sylvestris , Salix viminalis and Sarcopyramis bodinieri. CHEMBL390639 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272006272D          

 37 40  0  0  0  0            999 V2000
10000.3393 9999.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9142 9999.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4916 9999.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.067110001.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053710003.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.201410004.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.478310002.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7660 9996.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4783 9997.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1926 9996.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9028 9997.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1926 9995.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9142 9998.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9123 9996.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3393 9995.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.491710001.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.777110001.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.777110000.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4916 9999.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.767510002.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.053110002.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.338510002.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.338510001.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.053010001.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.767510001.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.915310001.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.200810000.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.629810000.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.629810001.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3389 9998.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6244 9997.9932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6244 9997.1681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3389 9996.7557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0534 9997.1681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0534 9997.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  0  0  0  0
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M  END

     RDKit          3D

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    5.6216    1.2744   -2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8195   -1.5690   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    1.4950    3.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    3.8140    5.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    5.2839    3.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    4.5652    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2216   -0.2304    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1513    0.6892   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 43  1  0
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M  END


  Mrv1652309272006272D          

 37 40  0  0  0  0            999 V2000
10000.3393 9999.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9142 9999.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4916 9999.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.067110001.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053710003.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.201410004.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.478310002.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7660 9996.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4783 9997.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1926 9996.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9028 9997.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.777110000.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10001.767510002.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.053110002.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.338510002.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.338510001.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.053010001.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.767510001.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.915310001.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.200810001.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.629810000.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.629810001.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3389 9998.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6244 9997.9932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6244 9997.1681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3389 9996.7557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0534 9997.1681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0534 9997.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 27  1  0  0  0  0
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 27 16  2  0  0  0  0
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 32 33  1  0  0  0  0
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 32  1  1  6  0  0  0
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 33 13  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0053958

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O13/c1-9(25)34-8-16-18(29)20(31)21(32)24(36-16)37-23-19(30)17-13(28)6-11(26)7-15(17)35-22(23)10-3-4-12(27)14(5-10)33-2/h3-7,16,18,20-21,24,26-29,31-32H,8H2,1-2H3/t16-,18-,20+,21-,24+/m1/s1

> <INCHI_KEY>
DSLVJFBJCIYHLK-ZTHZTRLZSA-N

> <FORMULA>
C24H24O13

> <MOLECULAR_WEIGHT>
520.443

> <EXACT_MASS>
520.121690833

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.747649814846696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.4421841703333339

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9340863021123536

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374289084835649

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028644426606

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999996

> <JCHEM_REFRACTIVITY>
122.90929999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 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                                  
HETATM    1  O   UNK     0    8667.3008666.355   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8664.6408664.813   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8661.9848664.813   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8659.3258669.441   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8668.6348673.287   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8667.0438674.202   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8671.2938671.750   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8669.9638660.617   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8671.2938661.384   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8672.6268660.617   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8673.9528661.384   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8672.6268659.079   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8664.6408663.692   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8664.6368660.613   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8667.3008659.075   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8661.9858669.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8660.6518668.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8660.6518667.131   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8661.9848666.361   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8669.9668670.981   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.6328671.750   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8667.2998670.980   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8667.2998669.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.6328668.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.9668669.440   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8664.6428669.441   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0    8663.3088668.671   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8663.3088667.131   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8664.6428666.361   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8665.9768667.131   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8665.9768668.671   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8667.2998663.691   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8665.9668662.921   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8665.9668661.380   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8667.2998660.611   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8668.6338661.380   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0    8668.6338662.921   0.000  0.00  0.00           O+0
CONECT    1   30   32                                                       
CONECT    2   29                                                            
CONECT    3   19                                                            
CONECT    4   17                                                            
CONECT    5    6   21                                                       
CONECT    6    5                                                            
CONECT    7   20                                                            
CONECT    8    9   36                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   33                                                            
CONECT   14   34                                                            
CONECT   15   35                                                            
CONECT   16   17   27                                                       
CONECT   17   16   18    4                                                  
CONECT   18   17   19                                                       
CONECT   19   18    3   28                                                  
CONECT   20   21   25    7                                                  
CONECT   21   20   22    5                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   27   31                                                       
CONECT   27   28   26   16                                                  
CONECT   28   27   29   19                                                  
CONECT   29   28   30    2                                                  
CONECT   30   29   31    1                                                  
CONECT   31   30   26   23                                                  
CONECT   32   33   37    1                                                  
CONECT   33   32   34   13                                                  
CONECT   34   33   35   14                                                  
CONECT   35   34   36   15                                                  
CONECT   36   35   37    8                                                  
CONECT   37   32   36                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
Isorhamnetin 3-O-(6''-O-acetyl-beta-D-glucopyranoside)	PhytoBank
Isorhamnetin 3-O-(6''-O-acetyl-β-D-glucopyranoside)	PhytoBank
Isorhamnetin 3-O-(6’’-O-acetyl-β-D-glucopyranoside)	PhytoBank
Isorhamnetin-3-(6''-O-acetyl)-beta-glucopyranoside	PhytoBank
Isorhamnetin-3-(6''-O-acetyl)-β-glucopyranoside	PhytoBank
Isorhamnetin-3-(6’’-O-acetyl)-β-glucopyranoside	PhytoBank

Chemical Formula

C₂₄H₂₄O₁₃

Average Mass

520.4430 Da

Monoisotopic Mass

520.12169 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C24H24O13/c1-9(25)34-8-16-18(29)20(31)21(32)24(36-16)37-23-19(30)17-13(28)6-11(26)7-15(17)35-22(23)10-3-4-12(27)14(5-10)33-2/h3-7,16,18,20-21,24,26-29,31-32H,8H2,1-2H3/t16-,18-,20+,21-,24+/m1/s1

InChI Key

DSLVJFBJCIYHLK-ZTHZTRLZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Abies spectabilis	LOTUS Database	35616633
Hemerocallis fulva	LOTUS Database	35616633
Marrubium velutinum	LOTUS Database	35616633
Picea abies	Plant	KNApSAcK
Pinus contorta	Plant	KNApSAcK
Pinus sylvestris	Plant	KNApSAcK
Salix viminalis	Plant	KNApSAcK
Sarcopyramis bodinieri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
O-glycosyl compound
Glycosyl compound
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Acetal
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
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	1.48	ALOGPS
logP	0.44	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.91 m³·mol⁻¹	ChemAxon
Polarizability	49.75 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

23291787

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44429735

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isorhamnetin 3-(6''-acetylglucoside) (NP0053958)

MOL for NP0053958 (Isorhamnetin 3-(6''-acetylglucoside))

3D MOL for NP0053958 (Isorhamnetin 3-(6''-acetylglucoside))

3D SDF for NP0053958 (Isorhamnetin 3-(6''-acetylglucoside))

3D-SDF for NP0053958 (Isorhamnetin 3-(6''-acetylglucoside))

PDB for NP0053958 (Isorhamnetin 3-(6''-acetylglucoside))

3D PDB for NP0053958 (Isorhamnetin 3-(6''-acetylglucoside))

SMILES for NP0053958 (Isorhamnetin 3-(6''-acetylglucoside))

INCHI for NP0053958 (Isorhamnetin 3-(6''-acetylglucoside))

Structure for NP0053958 (Isorhamnetin 3-(6''-acetylglucoside))

3D Structure for NP0053958 (Isorhamnetin 3-(6''-acetylglucoside))