Np mrd loader

Showing NP-Card for Apigenin 7-glucuronosyl-glucoside (NP0046639)

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Record Information
Version2.0
Created at2022-03-17 20:10:27 UTC
Updated at2022-03-17 20:10:27 UTC
NP-MRD IDNP0046639
Secondary Accession NumbersNone
Natural Product Identification
Common NameApigenin 7-glucuronosyl-glucoside
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046639 (Apigenin 7-glucuronosyl-glucoside)


  Mrv0541 02241220372D          

 43 47  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5245   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -0.0151    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 NP0046639 (Apigenin 7-glucuronosyl-glucoside)

Download
3D SDF for NP0046639 (Apigenin 7-glucuronosyl-glucoside)

  Mrv0541 02241220372D          

 43 47  0  0  0  0            999 V2000
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   -3.4768   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0956   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -0.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839    0.6863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2085    0.6609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5989   -0.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1647   -0.7672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3400   -0.7419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4235   -0.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6428    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9936    1.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334    3.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488    4.2563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.0892    4.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4279    2.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1

> <INCHI_KEY>
ADUXEKGZLYFWEG-VQFZQRBBSA-N

> <FORMULA>
C27H28O16

> <MOLECULAR_WEIGHT>
608.5016

> <EXACT_MASS>
608.137734848

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
56.465061301716474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-1.0119400673333323

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.305488509804277

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1308597591748115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864932329906557

> <JCHEM_POLAR_SURFACE_AREA>
262.35999999999996

> <JCHEM_REFRACTIVITY>
137.339

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046639 (Apigenin 7-glucuronosyl-glucoside)
Download
PDB for NP0046639 (Apigenin 7-glucuronosyl-glucoside)
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      -6.490  -2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.824  -3.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.490  -5.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.156  -5.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.156  -3.464   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.823  -2.694   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.823  -5.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.489  -5.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.489  -3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.155  -2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.178  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.155  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.178  -3.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.512  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.512  -1.154   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.823  -7.314   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.490  -7.314   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.846  -0.384   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.824  -5.004   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.239  -0.028   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.050   1.281   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.589   1.234   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.318  -0.123   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.507  -1.432   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.968  -1.385   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -13.857  -0.170   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -12.236  -2.789   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.400   2.543   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.321   2.638   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.157  -2.694   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.142   6.615   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.918   7.945   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.458   7.939   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.223   6.602   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.447   5.272   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.907   5.278   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -14.763   6.596   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -13.212   3.935   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -13.233   9.270   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.153   9.282   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.928  10.612   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.132   3.947   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.613   9.288   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   19   30                                                  
CONECT    3   19    4   17                                                  
CONECT    4    3    5    7                                                  
CONECT    5    1    6    4                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15                                                       
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   18                                                  
CONECT   16    7                                                            
CONECT   17    3                                                            
CONECT   18   15                                                            
CONECT   19    2    3                                                       
CONECT   20   21   25                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25   27                                                  
CONECT   25   20   24   30                                                  
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28   22                                                            
CONECT   29   21   42                                                       
CONECT   30    2   25                                                       
CONECT   31   32   36                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36   38                                                  
CONECT   36   31   35   42                                                  
CONECT   37   34                                                            
CONECT   38   35                                                            
CONECT   39   33                                                            
CONECT   40   32   41   43                                                  
CONECT   41   40                                                            
CONECT   42   29   36                                                       
CONECT   43   40                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

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3D PDB for NP0046639 (Apigenin 7-glucuronosyl-glucoside)
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SMILES for NP0046639 (Apigenin 7-glucuronosyl-glucoside)
O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1O
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INCHI for NP0046639 (Apigenin 7-glucuronosyl-glucoside)
InChI=1S/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1
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SynonymsNot Available
Chemical FormulaC27H28O16
Average Mass608.5016 Da
Monoisotopic Mass608.13773 Da
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1O
InChI Identifier
InChI=1S/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1
InChI KeyADUXEKGZLYFWEG-VQFZQRBBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cuminum cyminumFooDB
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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • 5-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • O-glucuronide
    • 

  • 1-o-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Beta-hydroxy acid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Hydroxy acid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • 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
logP0.12ALOGPS
logP-1ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.13ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area262.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity137.34 m³·mol⁻¹ChemAxon
Polarizability56.47 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005299  
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