NP-MRD: Showing NP-Card for Quercetin 3-feruloyl-triglucoside (NP0046960)

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Record Information

Version

2.0

Created at

2022-03-17 20:32:19 UTC

Updated at

2022-03-17 20:32:20 UTC

NP-MRD ID

NP0046960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3-feruloyl-triglucoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241220392D          

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 60 67  1  0  0  0  0
 61 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O.COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O14.C21H20O12/c1-32-11-6-9(2-4-10(11)23)3-5-14(24)33-7-13-16(26)18(28)20(30)22(36-13)34-8-12-15(25)17(27)19(29)21(31)35-12;22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h2-6,12-13,15-23,25-31H,7-8H2,1H3;1-5,13,15,17-18,21-27,29-30H,6H2/b5-3+;/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-;13-,15-,17+,18-,21+/m11/s1

> <INCHI_KEY>
XPLMPMNZBKCSDC-OFIFBVROSA-N

> <FORMULA>
C43H50O26

> <MOLECULAR_WEIGHT>
982.8415

> <EXACT_MASS>
982.259031772

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
49.27231554627043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-2.130720732999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.263742156111483

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.85007631966216

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648659431638835

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
116.34849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; isoquercitin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.623   9.326   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.186  -1.605   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.646  -1.605   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.876  -0.271   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.646   1.063   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.186   1.063   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.956  -0.271   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.876   2.396   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.336  -0.271   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.876  -2.939   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.956  -2.939   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.496  -2.939   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -12.702  -2.888   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -14.035  -3.658   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.035  -5.198   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.702  -5.968   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.368  -5.198   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.368  -3.658   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.034  -2.888   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.034  -5.968   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -12.702  -7.508   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -15.369  -5.968   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -15.369  -2.888   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -16.703  -3.658   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -19.370  -3.658   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -20.704  -4.428   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -20.704  -5.968   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -19.370  -6.738   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.036  -5.968   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.036  -4.428   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -16.703  -6.738   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -19.370  -8.278   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -22.037  -6.738   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -22.037  -3.658   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -23.371  -4.428   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -26.039  -9.048   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -27.372  -9.818   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -27.372 -11.358   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -26.039 -12.128   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -24.705 -11.358   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -24.705  -9.818   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -26.039  -7.508   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -24.705  -6.738   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -24.705  -5.198   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -26.039  -4.428   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -26.039 -13.668   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -23.371 -12.128   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -22.037 -11.358   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   28                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20   12                                                            
CONECT   21    2                                                            
CONECT   22   23   27   32                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28    9   26                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23                                                            
CONECT   32   22   33                                                       
CONECT   33   32                                                            
CONECT   34   35   39                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   34   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35   45                                                       
CONECT   45   44   51                                                       
CONECT   46   47   51                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   45   46   50                                                  
CONECT   52   50                                                            
CONECT   53   49                                                            
CONECT   54   48                                                            
CONECT   55   47   56                                                       
CONECT   56   55   65                                                       
CONECT   57   58   62   63                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   67                                                  
CONECT   61   60   62   68                                                  
CONECT   62   61   57                                                       
CONECT   63   57   64                                                       
CONECT   64   63   65                                                       
CONECT   65   56   64   66                                                  
CONECT   66   65                                                            
CONECT   67   60                                                            
CONECT   68   61   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₀O₂₆

Average Mass

982.8415 Da

Monoisotopic Mass

982.25903 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; isoquercitin

CAS Registry Number

117-39-5

SMILES

OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O.COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C22H30O14.C21H20O12/c1-32-11-6-9(2-4-10(11)23)3-5-14(24)33-7-13-16(26)18(28)20(30)22(36-13)34-8-12-15(25)17(27)19(29)21(31)35-12;22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h2-6,12-13,15-23,25-31H,7-8H2,1H3;1-5,13,15,17-18,21-27,29-30H,6H2/b5-3+;/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-;13-,15-,17+,18-,21+/m11/s1

InChI Key

XPLMPMNZBKCSDC-OFIFBVROSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pisum sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Catechol
Methoxybenzene
Phenol ether
Styrene
Phenol
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Heteroaromatic compound
Hemiacetal
Secondary alcohol
Carboxylic acid ester
Acetal
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carbonyl group
Organic oxide
Alcohol
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

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	-2.1	ChemAxon
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	116.35 m³·mol⁻¹	ChemAxon
Polarizability	49.27 Å³	ChemAxon
Number of Rings	7	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

FDB006690

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

Not Available

Showing NP-Card for Quercetin 3-feruloyl-triglucoside (NP0046960)

MOL for NP0046960 (Quercetin 3-feruloyl-triglucoside)

3D MOL for NP0046960 (Quercetin 3-feruloyl-triglucoside)

3D SDF for NP0046960 (Quercetin 3-feruloyl-triglucoside)

3D-SDF for NP0046960 (Quercetin 3-feruloyl-triglucoside)

PDB for NP0046960 (Quercetin 3-feruloyl-triglucoside)

3D PDB for NP0046960 (Quercetin 3-feruloyl-triglucoside)

SMILES for NP0046960 (Quercetin 3-feruloyl-triglucoside)

INCHI for NP0046960 (Quercetin 3-feruloyl-triglucoside)

Structure for NP0046960 (Quercetin 3-feruloyl-triglucoside)

3D Structure for NP0046960 (Quercetin 3-feruloyl-triglucoside)