NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate (NP0146788)

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Record Information

Version

2.0

Created at

2022-09-02 02:15:26 UTC

Updated at

2022-09-02 02:15:26 UTC

NP-MRD ID

NP0146788

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate

Description

[(2R,3S,4S,5R,6S)-3,5-bis(acetyloxy)-6-{[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate 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. [(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate is found in Bidens pilosa. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-3,5-bis(acetyloxy)-6-{[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204152D          

 41 44  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022204152D          

 41 44  0  0  1  0            999 V2000
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   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  2  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0146788

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C[C@H](OC3=C2O)C2=CC=C(O)C(O)=C2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O14/c1-11(28)36-10-21-25(37-12(2)29)23(35)26(38-13(3)30)27(41-21)40-19-7-5-15-17(32)9-20(39-24(15)22(19)34)14-4-6-16(31)18(33)8-14/h4-8,20-21,23,25-27,31,33-35H,9-10H2,1-3H3/t20-,21+,23-,25+,26+,27+/m0/s1

> <INCHI_KEY>
XZJFDPWKIXOQLU-YGYABACQSA-N

> <FORMULA>
C27H28O14

> <MOLECULAR_WEIGHT>
576.507

> <EXACT_MASS>
576.147905582

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.75012655814159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,5-bis(acetyloxy)-6-{[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
0.9368508663333329

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.320044926725904

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.554397612125408

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7085848943115165

> <JCHEM_POLAR_SURFACE_AREA>
204.57999999999998

> <JCHEM_REFRACTIVITY>
132.86960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,5-bis(acetyloxy)-6-{[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19                                                       
CONECT   27   18   28                                                       
CONECT   28   27   13   29                                                  
CONECT   29   28                                                            
CONECT   30    8   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    6   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-3,5-Bis(acetyloxy)-6-{[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₇H₂₈O₁₄

Average Mass

576.5070 Da

Monoisotopic Mass

576.14791 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,5-bis(acetyloxy)-6-{[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-3,5-bis(acetyloxy)-6-{[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C[C@H](OC3=C2O)C2=CC=C(O)C(O)=C2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C27H28O14/c1-11(28)36-10-21-25(37-12(2)29)23(35)26(38-13(3)30)27(41-21)40-19-7-5-15-17(32)9-20(39-24(15)22(19)34)14-4-6-16(31)18(33)8-14/h4-8,20-21,23,25-27,31,33-35H,9-10H2,1-3H3/t20-,21+,23-,25+,26+,27+/m0/s1

InChI Key

XZJFDPWKIXOQLU-YGYABACQSA-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

Species Name	Source	Reference
Bidens pilosa	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavanone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
8-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Chromane
Tricarboxylic acid or derivatives
Catechol
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Carbonyl group
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

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	2.37	ALOGPS
logP	0.94	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.55	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	204.58 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	132.87 m³·mol⁻¹	ChemAxon
Polarizability	54.75 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

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

162944469

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate (NP0146788)

MOL for NP0146788 ([(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate)

3D MOL for NP0146788 ([(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate)

3D SDF for NP0146788 ([(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate)

3D-SDF for NP0146788 ([(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate)

PDB for NP0146788 ([(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate)

3D PDB for NP0146788 ([(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate)

SMILES for NP0146788 ([(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate)

INCHI for NP0146788 ([(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate)

Structure for NP0146788 ([(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate)

3D Structure for NP0146788 ([(2r,3s,4s,5r,6s)-3,5-bis(acetyloxy)-6-{[(2s)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-4-hydroxyoxan-2-yl]methyl acetate)