NP-MRD: Showing NP-Card for Epimedin K (NP0140610)

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Record Information

Version

2.0

Created at

2022-06-29 21:42:59 UTC

Updated at

2022-06-29 21:42:59 UTC

NP-MRD ID

NP0140610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epimedin K

Description

Epimedin k, also known as korepimedoside b, 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. Thus, epimedin K is considered to be a flavonoid. Based on a literature review a small amount of articles have been published on Epimedin k.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223432D          

 68 73  0  0  1  0            999 V2000
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  2  1  1  6  0  0  0
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  3 65  1  1  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306292223432D          

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  3 65  1  1  0  0  0
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 66 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)[C@H]2O)C(=O)C2=C(O1)C(CC=C(C)C)=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-35(56)33(54)30(51)27(15-46)64-43)14-25(50)29-32(53)40(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-44-36(57)41(37(18(3)60-44)61-20(5)48)68-45-42(62-21(6)49)34(55)31(52)28(65-45)16-59-19(4)47/h8-12,14,18,27-28,30-31,33-37,41-46,50-52,54-57H,13,15-16H2,1-7H3/t18-,27+,28+,30+,31+,33-,34-,35+,36+,37-,41-,42+,43+,44-,45-/m0/s1

> <INCHI_KEY>
AHIXHBMUHIBLGS-ODUQWYRWSA-N

> <FORMULA>
C45H56O23

> <MOLECULAR_WEIGHT>
964.92

> <EXACT_MASS>
964.321238063

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
95.90553059316079

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-5-(acetyloxy)-6-{[(2S,3S,4S,5R,6S)-3-(acetyloxy)-5-hydroxy-6-{[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
0.3645735396666653

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.890867833769574

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.068546422095344

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344940455

> <JCHEM_POLAR_SURFACE_AREA>
331.65

> <JCHEM_REFRACTIVITY>
226.48819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-5-(acetyloxy)-6-{[(2S,3S,4S,5R,6S)-3-(acetyloxy)-5-hydroxy-6-{[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   65                                                  
CONECT    4    3    5   47                                                  
CONECT    5    4    6   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29                                                            
CONECT   35   28                                                            
CONECT   36   27                                                            
CONECT   37   16                                                            
CONECT   38   10   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   41   45                                                       
CONECT   45   44                                                            
CONECT   46    5                                                            
CONECT   47    4   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   61                                                  
CONECT   50   49   51   60                                                  
CONECT   51   50   52   59                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52   48                                                       
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   51                                                            
CONECT   60   50                                                            
CONECT   61   49   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65    3   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  146    0
END

View in JSmol

Synonyms

Value	Source
Korepimedoside b	MeSH

Chemical Formula

C₄₅H₅₆O₂₃

Average Mass

964.9200 Da

Monoisotopic Mass

964.32124 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)[C@H]2O)C(=O)C2=C(O1)C(CC=C(C)C)=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2O

InChI Identifier

InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-35(56)33(54)30(51)27(15-46)64-43)14-25(50)29-32(53)40(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-44-36(57)41(37(18(3)60-44)61-20(5)48)68-45-42(62-21(6)49)34(55)31(52)28(65-45)16-59-19(4)47/h8-12,14,18,27-28,30-31,33-37,41-46,50-52,54-57H,13,15-16H2,1-7H3/t18-,27+,28+,30+,31+,33-,34-,35+,36+,37-,41-,42+,43+,44-,45-/m0/s1

InChI Key

AHIXHBMUHIBLGS-ODUQWYRWSA-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-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

8-prenylated flavone
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Tricarboxylic acid or derivatives
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Primary alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014004

Chemspider ID

4477299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318837

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Epimedin K (NP0140610)

MOL for NP0140610 (Epimedin K)

3D MOL for NP0140610 (Epimedin K)

3D SDF for NP0140610 (Epimedin K)

3D-SDF for NP0140610 (Epimedin K)

PDB for NP0140610 (Epimedin K)

3D PDB for NP0140610 (Epimedin K)

SMILES for NP0140610 (Epimedin K)

INCHI for NP0140610 (Epimedin K)

Structure for NP0140610 (Epimedin K)

3D Structure for NP0140610 (Epimedin K)