NP-MRD: Showing NP-Card for (+)-Eupteleasaponin VI (NP0072888)

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Record Information

Version

2.0

Created at

2022-04-28 18:10:13 UTC

Updated at

2022-04-28 18:10:13 UTC

NP-MRD ID

NP0072888

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Eupteleasaponin VI

Description

Eupteleasaponin VI belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. (+)-Eupteleasaponin VI is found in Euptelea polyandra and Euptelea polyandra SIEB.et ZUCC. Based on a literature review very few articles have been published on Eupteleasaponin VI.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220102D          

 65 74  0  0  1  0            999 V2000
    3.7835    1.9856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3821    2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 11  1  6  0  0  0
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  2 65  1  1  0  0  0
M  END

     RDKit          3D

137146  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282220102D          

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  2 65  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0072888

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4[C@@H]4O[C@@H]4[C@]46OC(=O)[C@@]7(CCC(=C)C[C@@H]47)CC[C@@]56C)C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O18/c1-19-8-13-46-15-14-45(7)44(6)12-9-23-42(3,4)25(10-11-43(23,5)36(44)35-37(62-35)47(45,24(46)16-19)65-41(46)57)61-40-34(64-38-31(55)29(53)26(50)20(2)58-38)33(28(52)22(18-49)60-40)63-39-32(56)30(54)27(51)21(17-48)59-39/h20-40,48-56H,1,8-18H2,2-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28+,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40-,43-,44+,45-,46-,47+/m0/s1

> <INCHI_KEY>
IWZZBOZUFJOAFX-CPADQWHSSA-N

> <FORMULA>
C47H72O18

> <MOLECULAR_WEIGHT>
925.075

> <EXACT_MASS>
924.471865478

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
99.22605961435364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosan-25-one

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.7600981913333358

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.375797225504826

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.884673820065062

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981090993614149

> <JCHEM_POLAR_SURFACE_AREA>
276.28

> <JCHEM_REFRACTIVITY>
220.86790000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosan-25-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.063   3.706   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.272   2.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.732   2.408   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.983   3.754   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.773   5.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.313   5.052   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.406   3.816   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.555   2.395   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.408   1.071   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.948   1.069   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.176  -0.264   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.486   3.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.882   3.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.035   5.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.641   5.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.149   2.268   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.919   0.934   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.039   1.267   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.179   3.069   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.108   1.530   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.740   0.823   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.669  -0.716   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.557   1.653   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.227   5.118   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.186   5.280   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.021   1.039   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.561   1.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.352   2.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.602   3.683   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.921   4.479   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.680   5.221   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.892   2.314   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.641   0.968   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.850  -0.353   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.600  -1.699   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.140  -1.723   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.930  -0.401   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.181   0.944   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.971   2.266   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.511   2.242   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.301   3.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.841   3.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.591   2.195   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.800   0.873   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.260   0.897   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.550  -0.472   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      20.130   2.171   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      18.632   4.862   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      15.552   4.909   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.470  -0.425   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      16.219  -1.770   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.429  -3.092   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.178  -4.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.718  -4.461   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.509  -3.139   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.759  -1.794   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      19.175  -1.189   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      20.048  -3.163   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      18.467  -5.806   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      15.388  -5.759   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      16.137  -7.104   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      13.889  -3.068   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      10.809  -3.021   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      11.559  -4.366   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       5.482   1.063   0.000  0.00  0.00           C+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3   26   65                                             
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7   25                                             
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   15   24                                             
CONECT    8    7    9   12   18                                             
CONECT    9    8   10   11                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10    9                                                       
CONECT   12    8   13   23                                                  
CONECT   13   12   14   16   19                                             
CONECT   14   13   15                                                       
CONECT   15   14    7                                                       
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    8                                                       
CONECT   19   13   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   12                                                       
CONECT   24    7                                                            
CONECT   25    4                                                            
CONECT   26    2   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28    1   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   63                                                  
CONECT   36   35   37   62                                                  
CONECT   37   36   38   50                                                  
CONECT   38   37   33   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   49                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   40                                                       
CONECT   46   44                                                            
CONECT   47   43                                                            
CONECT   48   42                                                            
CONECT   49   41                                                            
CONECT   50   37   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   60                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56   58                                                  
CONECT   56   55   51   57                                                  
CONECT   57   56                                                            
CONECT   58   55                                                            
CONECT   59   54                                                            
CONECT   60   53   61                                                       
CONECT   61   60                                                            
CONECT   62   36                                                            
CONECT   63   35   64                                                       
CONECT   64   63                                                            
CONECT   65    2                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₂O₁₈

Average Mass

925.0750 Da

Monoisotopic Mass

924.47187 Da

IUPAC Name

(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosan-25-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4[C@@H]4O[C@@H]4[C@]46OC(=O)[C@@]7(CCC(=C)C[C@@H]47)CC[C@@]56C)C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C47H72O18/c1-19-8-13-46-15-14-45(7)44(6)12-9-23-42(3,4)25(10-11-43(23,5)36(44)35-37(62-35)47(45,24(46)16-19)65-41(46)57)61-40-34(64-38-31(55)29(53)26(50)20(2)58-38)33(28(52)22(18-49)60-40)63-39-32(56)30(54)27(51)21(17-48)59-39/h20-40,48-56H,1,8-18H2,2-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28+,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40-,43-,44+,45-,46-,47+/m0/s1

InChI Key

IWZZBOZUFJOAFX-CPADQWHSSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Euptelea polyandra	LOTUS Database	35616633
Euptelea polyandra SIEB.et ZUCC	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Glycosyl compound
O-glycosyl compound
Caprolactone
Oxepane
Gamma butyrolactone
Oxane
Oxolane
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Primary alcohol
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
logP	1.03	ALOGPS
logP	0.76	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	276.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	220.87 m³·mol⁻¹	ChemAxon
Polarizability	99.23 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00032964

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101720627

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Eupteleasaponin VI (NP0072888)

MOL for NP0072888 ((+)-Eupteleasaponin VI)

3D MOL for NP0072888 ((+)-Eupteleasaponin VI)

3D SDF for NP0072888 ((+)-Eupteleasaponin VI)

3D-SDF for NP0072888 ((+)-Eupteleasaponin VI)

PDB for NP0072888 ((+)-Eupteleasaponin VI)

3D PDB for NP0072888 ((+)-Eupteleasaponin VI)

SMILES for NP0072888 ((+)-Eupteleasaponin VI)

INCHI for NP0072888 ((+)-Eupteleasaponin VI)

Structure for NP0072888 ((+)-Eupteleasaponin VI)

3D Structure for NP0072888 ((+)-Eupteleasaponin VI)