NP-MRD: Showing NP-Card for (2e)-1-(2-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one (NP0209533)

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Record Information

Version

2.0

Created at

2022-09-05 06:58:53 UTC

Updated at

2022-09-05 06:58:53 UTC

NP-MRD ID

NP0209533

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-1-(2-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Description

Chalconaringenin 2'-rhamnosyl-(1->4)-glucoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, chalconaringenin 2'-rhamnosyl-(1->4)-glucoside is considered to be a flavonoid. Based on a literature review very few articles have been published on Chalconaringenin 2'-rhamnosyl-(1->4)-glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052208582D          

 41 44  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052208582D          

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    2.8579   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  6  0  0  0
  4 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0209533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3=CC(O)=CC(O)=C3C(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O14/c1-11-20(33)21(34)23(36)26(38-11)41-25-18(10-28)40-27(24(37)22(25)35)39-17-9-14(30)8-16(32)19(17)15(31)7-4-12-2-5-13(29)6-3-12/h2-9,11,18,20-30,32-37H,10H2,1H3/b7-4+/t11-,18+,20-,21+,22+,23+,24+,25+,26-,27+/m0/s1

> <INCHI_KEY>
MTVKTIGIQSWAJE-UTMDUKLCSA-N

> <FORMULA>
C27H32O14

> <MOLECULAR_WEIGHT>
580.539

> <EXACT_MASS>
580.17920571

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.36119531437852

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-(2-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_LOGP>
0.3340702500000007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.579440806393869

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.144865274203547

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
137.81460000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(2-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   11   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    6   35                                                  
CONECT   35   34                                                            
CONECT   36    4   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    2   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₄

Average Mass

580.5390 Da

Monoisotopic Mass

580.17921 Da

IUPAC Name

(2E)-1-(2-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

(2E)-1-(2-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3=CC(O)=CC(O)=C3C(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H32O14/c1-11-20(33)21(34)23(36)26(38-11)41-25-18(10-28)40-27(24(37)22(25)35)39-17-9-14(30)8-16(32)19(17)15(31)7-4-12-2-5-13(29)6-3-12/h2-9,11,18,20-30,32-37H,10H2,1H3/b7-4+/t11-,18+,20-,21+,22+,23+,24+,25+,26-,27+/m0/s1

InChI Key

MTVKTIGIQSWAJE-UTMDUKLCSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Aryl ketone
Phenoxy compound
Styrene
Resorcinol
Phenol ether
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Aldehyde
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120253 )

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	0.33	ChemAxon
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	137.81 m³·mol⁻¹	ChemAxon
Polarizability	56.36 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

C00007884

Chemspider ID

24845976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42607605

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-1-(2-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one (NP0209533)

MOL for NP0209533 ((2e)-1-(2-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one)

3D MOL for NP0209533 ((2e)-1-(2-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one)

3D SDF for NP0209533 ((2e)-1-(2-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one)

3D-SDF for NP0209533 ((2e)-1-(2-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one)

PDB for NP0209533 ((2e)-1-(2-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one)

3D PDB for NP0209533 ((2e)-1-(2-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one)

SMILES for NP0209533 ((2e)-1-(2-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one)

INCHI for NP0209533 ((2e)-1-(2-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one)

Structure for NP0209533 ((2e)-1-(2-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one)

3D Structure for NP0209533 ((2e)-1-(2-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one)