Showing NP-Card for Kaempferol 3-O-rhamnosyl-rutinoside (NP0046710)

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Record Information
Version2.0
Created at2022-03-17 20:11:37 UTC
Updated at2022-03-17 20:11:37 UTC
NP-MRD IDNP0046710
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-O-rhamnosyl-rutinoside
Description Kaempferol 3-O-rhamnosyl-rutinoside is found in Actinidia arguta , Actinidia eriantha, Actinidia polygama , Actinidia valvata, Macroptilium lathyroides, Phaseolus lunatus , Rhamnus nakaharai and Vigna luteola.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046710 (Kaempferol 3-O-rhamnosyl-rutinoside)

  Mrv0541 02241220412D          

 52 57  0  0  0  0            999 V2000
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   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 51  1  1  0  0  0
 44 52  1  6  0  0  0
M  END
Download

3D MOL for NP0046710 (Kaempferol 3-O-rhamnosyl-rutinoside)

Download
3D SDF for NP0046710 (Kaempferol 3-O-rhamnosyl-rutinoside)
  Mrv0541 02241220412D          

 52 57  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0046710

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(37)22(40)25(43)32(47-10)51-28-11(2)48-31(27(45)24(28)42)46-9-17-20(38)23(41)26(44)33(50-17)52-30-21(39)18-15(36)7-14(35)8-16(18)49-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-20,22-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20+,22+,23-,24-,25+,26+,27+,28-,31+,32-,33-/m0/s1

> <INCHI_KEY>
YZCAVCYYHPLAIN-LRSVMORBSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.6593

> <EXACT_MASS>
740.216379098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63688284374706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.2891213323333326

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.44010261660668

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889139648085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937010427

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
169.0338

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046710 (Kaempferol 3-O-rhamnosyl-rutinoside)
Download
PDB for NP0046710 (Kaempferol 3-O-rhamnosyl-rutinoside)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
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     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -11.958  -6.074   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -11.958  -7.614   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.624  -8.384   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.291  -7.614   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.291  -6.074   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.624  -5.304   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.957  -5.304   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.957  -8.384   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.625  -9.924   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -13.292  -8.384   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.957  -2.224   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.957   0.856   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.957  -3.764   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -11.958 -12.234   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -11.958 -13.774   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.625 -14.544   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.291 -13.774   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.291 -12.234   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.625 -11.464   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.957 -11.464   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.957 -14.544   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.625 -16.084   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -13.292 -14.544   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
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   38                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
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    2                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27   26   42                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23   48                                                       
CONECT   31   22                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38    9   37                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   27   33                                                       
CONECT   43   44   48                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   30   43   47                                                  
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   45                                                            
CONECT   52   44                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

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3D PDB for NP0046710 (Kaempferol 3-O-rhamnosyl-rutinoside)
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SMILES for NP0046710 (Kaempferol 3-O-rhamnosyl-rutinoside)
C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
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INCHI for NP0046710 (Kaempferol 3-O-rhamnosyl-rutinoside)
InChI=1S/C33H40O19/c1-10-19(37)22(40)25(43)32(47-10)51-28-11(2)48-31(27(45)24(28)42)46-9-17-20(38)23(41)26(44)33(50-17)52-30-21(39)18-15(36)7-14(35)8-16(18)49-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-20,22-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20+,22+,23-,24-,25+,26+,27+,28-,31+,32-,33-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC33H40O19
Average Mass740.6593 Da
Monoisotopic Mass740.21638 Da
IUPAC Name3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Traditional Name3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CAS Registry NumberNot Available
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C33H40O19/c1-10-19(37)22(40)25(43)32(47-10)51-28-11(2)48-31(27(45)24(28)42)46-9-17-20(38)23(41)26(44)33(50-17)52-30-21(39)18-15(36)7-14(35)8-16(18)49-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-20,22-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20+,22+,23-,24-,25+,26+,27+,28-,31+,32-,33-/m0/s1
InChI KeyYZCAVCYYHPLAIN-LRSVMORBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-3-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Hydroxyflavonoid
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • 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
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP-0.12ALOGPS
logP-1.3ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area304.21 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity169.03 m³·mol⁻¹ChemAxon
Polarizability70.64 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005594  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101835637  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available