NP-MRD: Showing NP-Card for Dehydroadynerigenin digitaloside (NP0140997)

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Record Information

Version

2.0

Created at

2022-06-29 22:02:22 UTC

Updated at

2022-06-29 22:02:22 UTC

NP-MRD ID

NP0140997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dehydroadynerigenin digitaloside

Description

Dehydroadynerigenin digitaloside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Dehydroadynerigenin digitaloside is found in Nerium oleander. Based on a literature review very few articles have been published on Dehydroadynerigenin digitaloside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200022D          

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M  END

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M  END


  Mrv1652306302200022D          

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    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    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  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 17 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  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
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 21 33  1  1  0  0  0
 12 34  1  1  0  0  0
  5 35  1  1  0  0  0
  4 36  1  6  0  0  0
 36 37  1  0  0  0  0
  3 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]44CC=C(C6=CC(=O)OC6)[C@@]4(C)CC[C@H]35)C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O8/c1-16-23(32)25(34-4)24(33)26(36-16)37-19-6-9-27(2)18(14-19)5-11-29-21(27)8-10-28(3)20(7-12-30(28,29)38-29)17-13-22(31)35-15-17/h7,13,16,18-19,21,23-26,32-33H,5-6,8-12,14-15H2,1-4H3/t16-,18-,19+,21-,23+,24-,25+,26+,27+,28-,29+,30-/m1/s1

> <INCHI_KEY>
VCVUOYGJEFVXDV-YBQUAYIVSA-N

> <FORMULA>
C30H42O8

> <MOLECULAR_WEIGHT>
530.658

> <EXACT_MASS>
530.287968312

$$$$

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      12.619   6.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.509   2.583   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.160   6.199   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   38                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18   34                                             
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22   23                                             
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26   33                                             
CONECT   22   21   17   23   24                                             
CONECT   23   22   17                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   27                                                       
CONECT   33   21                                                            
CONECT   34   12                                                            
CONECT   35    5                                                            
CONECT   36    4   37                                                       
CONECT   37   36                                                            
CONECT   38    3                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₈

Average Mass

530.6580 Da

Monoisotopic Mass

530.28797 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]44CC=C(C6=CC(=O)OC6)[C@@]4(C)CC[C@H]35)C2)[C@@H]1O

InChI Identifier

InChI=1S/C30H42O8/c1-16-23(32)25(34-4)24(33)26(36-16)37-19-6-9-27(2)18(14-19)5-11-29-21(27)8-10-28(3)20(7-12-30(28,29)38-29)17-13-22(31)35-15-17/h7,13,16,18-19,21,23-26,32-33H,5-6,8-12,14-15H2,1-4H3/t16-,18-,19+,21-,23+,24-,25+,26+,27+,28-,29+,30-/m1/s1

InChI Key

VCVUOYGJEFVXDV-YBQUAYIVSA-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
Nerium oleander	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Oxepane
2-furanone
Monosaccharide
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Ether
Oxirane
Dialkyl ether
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

33823558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101633902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dehydroadynerigenin digitaloside (NP0140997)

MOL for NP0140997 (Dehydroadynerigenin digitaloside)

3D MOL for NP0140997 (Dehydroadynerigenin digitaloside)

3D SDF for NP0140997 (Dehydroadynerigenin digitaloside)

3D-SDF for NP0140997 (Dehydroadynerigenin digitaloside)

PDB for NP0140997 (Dehydroadynerigenin digitaloside)

3D PDB for NP0140997 (Dehydroadynerigenin digitaloside)

SMILES for NP0140997 (Dehydroadynerigenin digitaloside)

INCHI for NP0140997 (Dehydroadynerigenin digitaloside)

Structure for NP0140997 (Dehydroadynerigenin digitaloside)

3D Structure for NP0140997 (Dehydroadynerigenin digitaloside)