Np mrd loader

Showing NP-Card for 2''-O-alpha-L-Rhamnosyl-6-C-fucosyl-3'-methoxyluteolin (NP0336480)

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Record Information
Version2.0
Created at2024-09-11 06:26:28 UTC
Updated at2024-09-20 11:13:21 UTC
NP-MRD IDNP0336480
Secondary Accession NumbersNone
Natural Product Identification
Common Name2''-O-alpha-L-Rhamnosyl-6-C-fucosyl-3'-methoxyluteolin
Description Based on a literature review very few articles have been published on 2''-O-alpha-L-Rhamnosyl-6-C-fucosyl-3'-methoxyluteolin.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336480 (2''-O-alpha-L-Rhamnosyl-6-C-fucosyl-3'-methoxyluteolin)


  Mrv2104 05262308582D          

 42 46  0  0  0  0            999 V2000
   -3.8598    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1454   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2874    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0033    1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0336480 (2''-O-alpha-L-Rhamnosyl-6-C-fucosyl-3'-methoxyluteolin)

Download
3D SDF for NP0336480 (2''-O-alpha-L-Rhamnosyl-6-C-fucosyl-3'-methoxyluteolin)

  Mrv2104 05262308582D          

 42 46  0  0  0  0            999 V2000
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   -4.5743    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4308    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0019    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2874    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1415    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033    1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7177    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4322   -0.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4322   -0.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7177   -1.3554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0033   -0.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0033   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1467    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1467   -1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0336480

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C(C3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C28H32O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20-21,23-29,31-37H,1-3H3/t9-,10-,20-,21+,23+,24+,25+,26?,27+,28-/s2

> <INCHI_KEY>
KLULJHGQHYLYGV-BGUJZORONA-N

> <FORMULA>
C28H32O14

> <MOLECULAR_WEIGHT>
592.55

> <EXACT_MASS>
592.17920571

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.046741608207164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.11468125066666704

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.740552508133454

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.138320148872532

> <JCHEM_PKA_STRONGEST_BASIC>
-3.608837317744372

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
141.82129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336480 (2''-O-alpha-L-Rhamnosyl-6-C-fucosyl-3'-methoxyluteolin)
Download
PDB for NP0336480 (2''-O-alpha-L-Rhamnosyl-6-C-fucosyl-3'-methoxyluteolin)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -7.205   2.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.539   2.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.872   2.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.539  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.205   0.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.871  -0.220   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.537   0.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.537   2.090   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.871   2.860   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.204   2.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.870   5.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.204   4.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.870   2.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.536   2.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.536   4.400   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.797   5.170   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.797   2.090   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.131   2.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.871  -1.760   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -8.539  -1.760   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -11.206   2.860   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.872   0.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -12.540   0.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -13.873  -0.220   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.873  -1.760   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.540  -2.530   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.206  -1.760   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.206  -0.220   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.207   0.550   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -15.207  -2.530   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -12.540  -4.070   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.872  -5.198   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.102  -6.531   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.562  -6.531   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.792  -5.198   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.562  -3.864   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.102  -3.864   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.872  -2.530   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.792  -2.530   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.872  -7.865   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.792  -7.865   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.252  -5.198   0.000  0.00  0.00           O+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2   22   21                                                  
CONECT    4   22    5   20                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    1    8                                                       
CONECT   10    8   12   13                                                  
CONECT   11   12   15                                                       
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   11   14   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17                                                            
CONECT   19    6                                                            
CONECT   20    4                                                            
CONECT   21    3                                                            
CONECT   22    3    4   28                                                  
CONECT   23   24   28                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   38                                                  
CONECT   28   23   27   22                                                  
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31   26                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38   27   37                                                       
CONECT   39   36                                                            
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   35                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

Download
3D PDB for NP0336480 (2''-O-alpha-L-Rhamnosyl-6-C-fucosyl-3'-methoxyluteolin)
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SMILES for NP0336480 (2''-O-alpha-L-Rhamnosyl-6-C-fucosyl-3'-methoxyluteolin)
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C(C3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)=C(O)C=C2O1
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INCHI for NP0336480 (2''-O-alpha-L-Rhamnosyl-6-C-fucosyl-3'-methoxyluteolin)
InChI=1/C28H32O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20-21,23-29,31-37H,1-3H3/t9-,10-,20-,21+,23+,24+,25+,26?,27+,28-/s2
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View in JSmol
Synonyms
ValueSource
2''-O-a-L-Rhamnosyl-6-C-fucosyl-3'-methoxyluteolinGenerator
2''-O-Α-L-rhamnosyl-6-C-fucosyl-3'-methoxyluteolinGenerator
Chemical FormulaC28H32O14
Average Mass592.5500 Da
Monoisotopic Mass592.17921 Da
IUPAC Name6-[(3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
Traditional Name6-[(3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C(C3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)=C(O)C=C2O1
InChI Identifier
InChI=1/C28H32O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20-21,23-29,31-37H,1-3H3/t9-,10-,20-,21+,23+,24+,25+,26?,27+,28-/s2
InChI KeyKLULJHGQHYLYGV-BGUJZORONA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as flavonoid c-glycosides. These are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid C-glycosides  
Alternative Parents
Substituents
  • Flavonoid c-glycoside
    • 

  • 3p-methoxyflavonoid-skeleton
    • 

  • Flavone
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Disaccharide
    • 

  • Chromone
    • 

  • Methoxyphenol
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenoxy compound
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyran
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Dialkyl ether
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Ether
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.11ChemAxon
pKa (Strongest Acidic)6.14ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area225.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity141.82 m³·mol⁻¹ChemAxon
Polarizability58.05 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available