NP-MRD: Showing NP-Card for 6-O-Syringoylajugol (NP0141139)

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Record Information

Version

1.0

Created at

2022-06-29 22:12:56 UTC

Updated at

2022-06-29 22:12:56 UTC

NP-MRD ID

NP0141139

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-O-Syringoylajugol

Description

6-O-Syringoylajugol belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 6-O-Syringoylajugol is found in Verbascum thapsus. Based on a literature review very few articles have been published on 6-O-Syringoylajugol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200122D          

 37 40  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306302200122D          

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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0141139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2[C@H]1C=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O13/c1-24(31)8-14(35-21(30)10-6-12(32-2)17(26)13(7-10)33-3)11-4-5-34-22(16(11)24)37-23-20(29)19(28)18(27)15(9-25)36-23/h4-7,11,14-16,18-20,22-23,25-29,31H,8-9H2,1-3H3/t11-,14+,15+,16+,18+,19-,20+,22-,23-,24-/m0/s1

> <INCHI_KEY>
GVBVLPSUZPTMSB-PTKOVHFESA-N

> <FORMULA>
C24H32O13

> <MOLECULAR_WEIGHT>
528.507

> <EXACT_MASS>
528.18429109

$$$$

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      -0.744  -4.013   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.281  -3.189   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.726  -5.798   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.696  -6.943   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.171  -8.407   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.678  -8.727   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.708  -7.583   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.232  -6.118   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.215  -7.903   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.690  -9.368   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.154 -10.192   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.141  -9.552   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.617 -11.016   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.602   0.713   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   37                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6   10                                                  
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    4   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
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   36                                                       
CONECT   36   35                                                            
CONECT   37    2                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₁₃

Average Mass

528.5070 Da

Monoisotopic Mass

528.18429 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2[C@H]1C=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C24H32O13/c1-24(31)8-14(35-21(30)10-6-12(32-2)17(26)13(7-10)33-3)11-4-5-34-22(16(11)24)37-23-20(29)19(28)18(27)15(9-25)36-23/h4-7,11,14-16,18-20,22-23,25-29,31H,8-9H2,1-3H3/t11-,14+,15+,16+,18+,19-,20+,22-,23-,24-/m0/s1

InChI Key

GVBVLPSUZPTMSB-PTKOVHFESA-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
Verbascum thapsus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Iridoid o-glycoside
Terpene glycoside
Hexose monosaccharide
Gallic acid or derivatives
Glycosyl compound
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Iridoid-skeleton
M-methoxybenzoic acid or derivatives
O-glycosyl compound
Aromatic monoterpenoid
Methoxyphenol
Monoterpenoid
M-dimethoxybenzene
Bicyclic monoterpenoid
Benzoate ester
Dimethoxybenzene
Benzoic acid or derivatives
Phenol ether
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol
Alkyl aryl ether
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen 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

Not Available

Chemspider ID

28425544

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15736667

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6-O-Syringoylajugol (NP0141139)

MOL for NP0141139 (6-O-Syringoylajugol)

3D MOL for NP0141139 (6-O-Syringoylajugol)

3D SDF for NP0141139 (6-O-Syringoylajugol)

3D-SDF for NP0141139 (6-O-Syringoylajugol)

PDB for NP0141139 (6-O-Syringoylajugol)

3D PDB for NP0141139 (6-O-Syringoylajugol)

SMILES for NP0141139 (6-O-Syringoylajugol)

INCHI for NP0141139 (6-O-Syringoylajugol)

Structure for NP0141139 (6-O-Syringoylajugol)

3D Structure for NP0141139 (6-O-Syringoylajugol)