NP-MRD: Showing NP-Card for Astrasieversianin VII (NP0139798)

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Record Information

Version

2.0

Created at

2022-06-29 20:11:09 UTC

Updated at

2022-06-29 20:11:09 UTC

NP-MRD ID

NP0139798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Astrasieversianin VII

Description

Isoastragaloside II belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Astrasieversianin VII is found in Astragalus membranaceus and Astragalus sieversianus. Astrasieversianin VII was first documented in 2013 (PMID: 23529032). Based on a literature review a small amount of articles have been published on Isoastragaloside II (PMID: 35470645) (PMID: 35370646) (PMID: 31901890).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222112D          

 58 65  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 57127  1  1
 58128  1  0
M  END


  Mrv1652306292222112D          

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 34 33  1  1  0  0  0
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 35 36  1  0  0  0  0
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 40 41  1  0  0  0  0
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 25 45  1  6  0  0  0
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 22 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 47 56  1  6  0  0  0
 21 57  1  1  0  0  0
  6 58  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0139798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]33CC[C@]5(C)[C@H]([C@@H](O)C[C@@]5(C)[C@@H]3C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@]2(C)CC[C@H](O2)C(C)(C)O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O15/c1-20(45)54-32-22(47)18-53-35(31(32)51)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-36-30(50)29(49)28(48)24(17-44)56-36/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35-,36+,39+,40-,41+,42-,43+/m0/s1

> <INCHI_KEY>
SMZYCXAYGPGYRS-NGTUZWGPSA-N

> <FORMULA>
C43H70O15

> <MOLECULAR_WEIGHT>
827.018

> <EXACT_MASS>
826.471471554

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.46850681332587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-3,5-dihydroxy-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxan-4-yl acetate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.12958238000000138

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.477898562692761

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.947866904246844

> <JCHEM_PKA_STRONGEST_BASIC>
-2.87594324507326

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
203.7316000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-3,5-dihydroxy-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxan-4-yl 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      -7.891   0.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.375   0.908   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.851   2.356   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.382  -0.270   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.866   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.343   1.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.827   1.721   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.834   0.544   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.357  -0.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.873  -1.176   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.396  -2.624   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.130  -5.343   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.122  -6.520   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.638  -6.249   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.631  -7.427   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.108  -8.875   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.592  -9.146   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.599  -7.969   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.069 -10.594   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.553 -10.866   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.101 -10.052   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.147  -7.156   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.162  -4.801   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.887   2.096   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.413   1.885   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.684   0.369   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.326  -0.357   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.070  -0.303   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.455  -0.974   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.398  -1.688   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      15.741   1.083   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.908   1.523   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.335   2.627   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   10                                                  
CONECT    6    5    7   58                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   29                                             
CONECT   17   16   18                                                       
CONECT   18   17   16   19   26                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25   57                                             
CONECT   22   21   23   47                                                  
CONECT   23   22   24   46                                                  
CONECT   24   23   25                                                       
CONECT   25   24   21   26   45                                             
CONECT   26   25   18   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   16   30                                                  
CONECT   30   29   13   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35                                                            
CONECT   45   25                                                            
CONECT   46   23                                                            
CONECT   47   22   48   51   56                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   47                                                       
CONECT   52   50   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
CONECT   56   47                                                            
CONECT   57   21                                                            
CONECT   58    6                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₇₀O₁₅

Average Mass

827.0180 Da

Monoisotopic Mass

826.47147 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]33CC[C@]5(C)[C@H]([C@@H](O)C[C@@]5(C)[C@@H]3C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@]2(C)CC[C@H](O2)C(C)(C)O)[C@@H]1O

InChI Identifier

InChI=1S/C43H70O15/c1-20(45)54-32-22(47)18-53-35(31(32)51)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-36-30(50)29(49)28(48)24(17-44)56-36/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35-,36+,39+,40-,41+,42-,43+/m0/s1

InChI Key

SMZYCXAYGPGYRS-NGTUZWGPSA-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
Astragalus membranaceus	LOTUS Database	35616633
Astragalus sieversianus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
Triterpenoid
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
16-hydroxysteroid
16-beta-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
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

C00050872

Chemspider ID

30790842

KEGG Compound ID

C17794

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60148655

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Khalid H, Khalid S, Sufyan M, Ashfaq UA: In-silico elucidation reveals potential phytochemicals against angiotensin-converting enzyme 2 (ACE-2) receptor to fight coronavirus disease 2019 (COVID-19). Z Naturforsch C J Biosci. 2022 Apr 25. pii: znc-2021-0325. doi: 10.1515/znc-2021-0325. [PubMed:35470645 ]
Kong S, Ou S, Liu Y, Xie M, Mei T, Zhang Y, Zhang J, Wang Q, Yang B: Surface-Enhanced Raman Spectroscopy Analysis of Astragalus Saponins and Identification of Metabolites After Oral Administration in Rats by Ultrahigh-Performance Liquid Chromatography/Quadrupole Time-of-Flight Mass Spectrometry Analysis. Front Pharmacol. 2022 Mar 9;13:828449. doi: 10.3389/fphar.2022.828449. eCollection 2022. [PubMed:35370646 ]
Wang CJ, He F, Huang YF, Ma HL, Wang YP, Cheng CS, Cheng JL, Lao CC, Chen DA, Zhang ZF, Sang Z, Luo P, Xiao SY, Xie Y, Zhou H: Discovery of chemical markers for identifying species, growth mode and production area of Astragali Radix by using ultra-high-performance liquid chromatography coupled to triple quadrupole mass spectrometry. Phytomedicine. 2020 Feb;67:153155. doi: 10.1016/j.phymed.2019.153155. Epub 2019 Dec 23. [PubMed:31901890 ]
Lee DY, Noh HJ, Choi J, Lee KH, Lee MH, Lee JH, Hong Y, Lee SE, Kim SY, Kim GS: Anti-inflammatory cycloartane-type saponins of Astragalus membranaceus. Molecules. 2013 Mar 25;18(4):3725-32. doi: 10.3390/molecules18043725. [PubMed:23529032 ]

Showing NP-Card for Astrasieversianin VII (NP0139798)

MOL for NP0139798 (Astrasieversianin VII)

3D MOL for NP0139798 (Astrasieversianin VII)

3D SDF for NP0139798 (Astrasieversianin VII)

3D-SDF for NP0139798 (Astrasieversianin VII)

PDB for NP0139798 (Astrasieversianin VII)

3D PDB for NP0139798 (Astrasieversianin VII)

SMILES for NP0139798 (Astrasieversianin VII)

INCHI for NP0139798 (Astrasieversianin VII)

Structure for NP0139798 (Astrasieversianin VII)

3D Structure for NP0139798 (Astrasieversianin VII)