NP-MRD: Showing NP-Card for Otophylloside B (NP0140971)

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Record Information

Version

2.0

Created at

2022-06-29 22:01:06 UTC

Updated at

2022-06-29 22:01:06 UTC

NP-MRD ID

NP0140971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Otophylloside B

Description

Otophylloside B, also known as ot b, belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Otophylloside B is found in Cynanchum caudatum. Otophylloside B was first documented in 2015 (PMID: 26135914). Based on a literature review a small amount of articles have been published on otophylloside B (PMID: 28194725) (PMID: 28845649) (PMID: 26112394) (PMID: 25579837).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200012D          

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M  END

     RDKit          3D

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M  END


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> <DATABASE_ID>
NP0140971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](OC(=O)\C=C(/C)C(C)C)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)C(C)=O)O[C@H](C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29-,32+,33-,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49-/m1/s1

> <INCHI_KEY>
YLHXSKZGPASTOD-ZMZOTGGVSA-N

> <FORMULA>
C49H78O16

> <MOLECULAR_WEIGHT>
923.147

> <EXACT_MASS>
922.528986432

$$$$

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      -4.515  11.362   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.038   9.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.554   9.643   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.078   8.194   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.085   7.017   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.569   7.288   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.046   8.736   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.576   6.111   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.099   4.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.615   4.391   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.139   2.943   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.146   1.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.630   2.037   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.107   3.485   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.591   3.756   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.068   5.204   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.669   0.317   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.676  -0.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.160  -0.589   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.168  -1.766   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.691  -3.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.207  -3.486   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.200  -2.309   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.716  -2.580   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.708  -1.402   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.351  -5.663   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.985  -5.750   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.357  -2.221   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.552  -0.693   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.583  -3.153   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.163  -1.293   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.928  -0.140   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.935   1.037   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.458   2.486   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.419   0.766   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.427   1.944   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.950   3.392   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.911   1.672   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.918   2.850   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.387   0.224   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.637   0.859   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.608   5.569   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -8.594   7.923   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -9.117   6.475   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -7.547  10.820   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   65                                                  
CONECT    4    3    5   63                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   62                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   61                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   43                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   42   60                                             
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   51                                                  
CONECT   34   33   35   38   50                                             
CONECT   35   34   36   46   49                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34   39   45                                             
CONECT   39   38   31   40   44                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   30   43                                                  
CONECT   43   42   27                                                       
CONECT   44   39                                                            
CONECT   45   38                                                            
CONECT   46   35   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   35                                                            
CONECT   50   34                                                            
CONECT   51   33   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   30                                                            
CONECT   61   19                                                            
CONECT   62   10                                                            
CONECT   63    4   64                                                       
CONECT   64   63                                                            
CONECT   65    3                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
(3beta,12beta,14beta,17alpha)-3-{[2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3,4-dimethylpent-2-enoate	ChEBI
Ot b	ChEBI
(3b,12b,14b,17a)-3-{[2,6-dideoxy-3-O-methyl-b-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3,4-dimethylpent-2-enoate	Generator
(3b,12b,14b,17a)-3-{[2,6-dideoxy-3-O-methyl-b-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3,4-dimethylpent-2-enoic acid	Generator
(3beta,12beta,14beta,17alpha)-3-{[2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3,4-dimethylpent-2-enoic acid	Generator
(3Β,12β,14β,17α)-3-{[2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3,4-dimethylpent-2-enoate	Generator
(3Β,12β,14β,17α)-3-{[2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3,4-dimethylpent-2-enoic acid	Generator

Chemical Formula

C₄₉H₇₈O₁₆

Average Mass

923.1470 Da

Monoisotopic Mass

922.52899 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](OC(=O)\C=C(/C)C(C)C)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)C(C)=O)O[C@H](C)[C@H]1O

InChI Identifier

InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29-,32+,33-,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49-/m1/s1

InChI Key

YLHXSKZGPASTOD-ZMZOTGGVSA-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
Cynanchum caudatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
20-oxosteroid
Steroid ester
Pregnane-skeleton
17-hydroxysteroid
14-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Alpha-hydroxy ketone
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Acetal
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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

8255023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10079485

PDB ID

Not Available

ChEBI ID

139305

Good Scents ID

Not Available

References

General References

Li JL, Zhou J, Chen ZH, Guo SY, Li CQ, Zhao WM: Bioactive C21 Steroidal Glycosides from the Roots of Cynanchum otophyllum That Suppress the Seizure-like Locomotor Activity of Zebrafish Caused by Pentylenetetrazole. J Nat Prod. 2015 Jul 24;78(7):1548-55. doi: 10.1021/np501058b. Epub 2015 Jul 2. [PubMed:26135914 ]
Yang J, Huang XB, Wan QL, Ding AJ, Yang ZL, Qiu MH, Sun HY, Qi SH, Luo HR: Otophylloside B Protects Against Abeta Toxicity in Caenorhabditis elegans Models of Alzheimer's Disease. Nat Prod Bioprospect. 2017 Apr;7(2):207-214. doi: 10.1007/s13659-017-0122-1. Epub 2017 Feb 13. [PubMed:28194725 ]
Zan K, Guo LN, Zheng J, Ma SC: [Chemical constituents of ethnic medicine Cynanchum otophyllum]. Zhongguo Zhong Yao Za Zhi. 2016 Jan;41(1):101-105. doi: 10.4268/cjcmm20160120. [PubMed:28845649 ]
Yang J, Wan QL, Mu QZ, Wu CF, Ding AJ, Yang ZL, Qiu MH, Luo HR: The Lifespan-Promoting Effect of Otophylloside B in Caenorhabditis elegans. Nat Prod Bioprospect. 2015 Aug;5(4):177-183. doi: 10.1007/s13659-015-0064-4. Epub 2015 Jun 26. [PubMed:26112394 ]
Li X, Zhang M, Xiang C, Li BC, Li P: Antiepileptic C21 steroids from the roots of Cynanchum otophyllum. J Asian Nat Prod Res. 2015;17(7):724-32. doi: 10.1080/10286020.2014.1001380. Epub 2015 Jan 12. [PubMed:25579837 ]

Showing NP-Card for Otophylloside B (NP0140971)

MOL for NP0140971 (Otophylloside B)

3D MOL for NP0140971 (Otophylloside B)

3D SDF for NP0140971 (Otophylloside B)

3D-SDF for NP0140971 (Otophylloside B)

PDB for NP0140971 (Otophylloside B)

3D PDB for NP0140971 (Otophylloside B)

SMILES for NP0140971 (Otophylloside B)

INCHI for NP0140971 (Otophylloside B)

Structure for NP0140971 (Otophylloside B)

3D Structure for NP0140971 (Otophylloside B)