NP-MRD: Showing NP-Card for 6-Epiharpagoside (NP0141143)

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Record Information

Version

1.0

Created at

2022-06-29 22:13:08 UTC

Updated at

2022-06-29 22:13:08 UTC

NP-MRD ID

NP0141143

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-Epiharpagoside

Description

6-Epiharpagoside belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. 6-Epiharpagoside is found in Phlogacanthus curviflorus. Based on a literature review very few articles have been published on 6-Epiharpagoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200132D          

 35 38  0  0  1  0            999 V2000
    0.1921    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701    2.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7845    2.6021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2869    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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  6  5  1  1  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 11  1  6  0  0  0
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 14 15  1  0  0  0  0
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 16 18  1  1  0  0  0
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  5 23  1  6  0  0  0
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M  END

     RDKit          3D

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   -1.4189   -3.2688    1.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5615   -1.4705    3.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -0.5644    3.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    0.3072    2.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -0.2100    1.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1099    1.9673    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2483    3.6517   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35  2  1  0
 13  8  1  0
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M  END


  Mrv1652306302200132D          

 35 38  0  0  1  0            999 V2000
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    2.7845    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0141143

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(C[C@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15+,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1

> <INCHI_KEY>
KVRQGMOSZKPBNS-PIMRTDLFSA-N

> <FORMULA>
C24H30O11

> <MOLECULAR_WEIGHT>
494.493

> <EXACT_MASS>
494.178811786

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       0.358   1.350   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.864  -0.533   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.864   2.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   4.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.198   4.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531   4.087   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.531   2.547   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.198   1.777   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.865   1.777   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.199   2.547   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.865   4.857   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.198   6.397   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.530   4.857   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.036  -3.604   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.744  -4.013   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.602   0.713   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.935  -0.057   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.935  -1.597   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.269   0.713   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.603  -0.057   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.936   0.713   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.270  -0.057   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.604   0.713   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.604   2.253   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.270   3.023   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.936   2.253   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6   10   23                                             
CONECT    6    5    2    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13                                                            
CONECT   23    5                                                            
CONECT   24    4                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₁₁

Average Mass

494.4930 Da

Monoisotopic Mass

494.17881 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]1(C[C@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15+,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1

InChI Key

KVRQGMOSZKPBNS-PIMRTDLFSA-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
Phlogacanthus curviflorus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Cinnamic acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Styrene
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Primary alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
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

Not Available

Chemspider ID

33823825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95224650

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6-Epiharpagoside (NP0141143)

MOL for NP0141143 (6-Epiharpagoside)

3D MOL for NP0141143 (6-Epiharpagoside)

3D SDF for NP0141143 (6-Epiharpagoside)

3D-SDF for NP0141143 (6-Epiharpagoside)

PDB for NP0141143 (6-Epiharpagoside)

3D PDB for NP0141143 (6-Epiharpagoside)

SMILES for NP0141143 (6-Epiharpagoside)

INCHI for NP0141143 (6-Epiharpagoside)

Structure for NP0141143 (6-Epiharpagoside)

3D Structure for NP0141143 (6-Epiharpagoside)