NP-MRD: Showing NP-Card for (3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one (NP0163675)

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Record Information

Version

2.0

Created at

2022-09-02 22:23:20 UTC

Updated at

2022-09-02 22:23:20 UTC

NP-MRD ID

NP0163675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one

Description

(3E)-4-[(3S,4R)-3-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one is found in Sonchus asper. Based on a literature review very few articles have been published on (3E)-4-[(3S,4R)-3-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200232D          

 36 38  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652309032200232D          

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   -1.3222    3.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0367    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
  9 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)\C=C\C1=C(C)[C@H](O[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O12/c1-11(27)5-6-13-12(2)17(14(28)7-23(13,3)4)34-21-19(16(30)18(35-21)15(29)8-25)36-22-20(31)24(32,9-26)10-33-22/h5-6,14-22,25-26,28-32H,7-10H2,1-4H3/b6-5+/t14-,15-,16+,17+,18-,19-,20+,21+,22+,24-/m1/s1

> <INCHI_KEY>
OGEJHRVWARVEDO-XLQTULRKSA-N

> <FORMULA>
C24H38O12

> <MOLECULAR_WEIGHT>
518.556

> <EXACT_MASS>
518.236326664

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.99794500516217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4-[(3S,4R)-3-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-2.0774257093333337

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.693831120256103

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.816189094425944

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974507076533892

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
123.7826

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-[(3S,4R)-3-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       5.534   4.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.200   3.735   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.200   2.195   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.867   4.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.533   3.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.199   4.505   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.134   3.735   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.134   2.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.468   4.505   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.802   3.735   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.802   2.195   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.556   1.290   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.032  -0.175   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.127  -1.421   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.753  -2.828   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.595  -1.260   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.310  -2.506   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.572  -0.175   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.477  -1.421   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.048   1.290   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.512   1.766   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.657   0.735   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.496  -0.796   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.903  -1.423   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.933  -0.278   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.964  -1.423   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -11.179   0.627   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.586   0.001   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.163   1.055   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.790   2.462   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.468   6.045   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.802   6.815   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.134   6.815   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.199   6.045   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.015   7.351   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.738   6.099   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   29                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   25   22   30                                                  
CONECT   30   29                                                            
CONECT   31    9   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33    6   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈O₁₂

Average Mass

518.5560 Da

Monoisotopic Mass

518.23633 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)\C=C\C1=C(C)[C@H](O[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)CC1(C)C

InChI Identifier

InChI=1S/C24H38O12/c1-11(27)5-6-13-12(2)17(14(28)7-23(13,3)4)34-21-19(16(30)18(35-21)15(29)8-25)36-22-20(31)24(32,9-26)10-33-22/h5-6,14-22,25-26,28-32H,7-10H2,1-4H3/b6-5+/t14-,15-,16+,17+,18-,19-,20+,21+,22+,24-/m1/s1

InChI Key

OGEJHRVWARVEDO-XLQTULRKSA-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
Sonchus asper	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Sesquiterpenoid
Megastigmane sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Ionone derivative
Disaccharide
Glycosyl compound
O-glycosyl compound
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-1.1	ALOGPS
logP	-2.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	123.78 m³·mol⁻¹	ChemAxon
Polarizability	53 Å³	ChemAxon
Number of Rings	3	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

Not Available

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

163016494

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one (NP0163675)

MOL for NP0163675 ((3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one)

3D MOL for NP0163675 ((3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one)

3D SDF for NP0163675 ((3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one)

3D-SDF for NP0163675 ((3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one)

PDB for NP0163675 ((3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one)

3D PDB for NP0163675 ((3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one)

SMILES for NP0163675 ((3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one)

INCHI for NP0163675 ((3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one)

Structure for NP0163675 ((3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one)

3D Structure for NP0163675 ((3e)-4-[(3s,4r)-3-{[(2s,3r,4s,5r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-[(1r)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-yl]oxy}-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one)