NP-MRD: Showing NP-Card for 7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one (NP0203318)

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Record Information

Version

2.0

Created at

2022-09-04 22:44:50 UTC

Updated at

2022-09-04 22:44:50 UTC

NP-MRD ID

NP0203318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one

Description

Kopeoside 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. 7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one is found in Ferula gummosa and Ferula kopetdagensis. Based on a literature review very few articles have been published on Kopeoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200442D          

 40 43  0  0  1  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 O   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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 37 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052200442D          

 40 43  0  0  1  0            999 V2000
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   -3.2902   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6741   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995   -1.7466    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  1  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0203318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC[C@H]1[C@@](C)(O)CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)=C/COC1=CC=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O10/c1-17(12-14-37-19-8-6-18-7-10-24(32)38-20(18)15-19)5-9-22-29(2,3)23(11-13-30(22,4)36)40-28-27(35)26(34)25(33)21(16-31)39-28/h6-8,10,12,15,21-23,25-28,31,33-36H,5,9,11,13-14,16H2,1-4H3/b17-12+/t21-,22-,23-,25-,26+,27-,28+,30+/m1/s1

> <INCHI_KEY>
KAUFDVDLVRIRJS-OTIJZXASSA-N

> <FORMULA>
C30H42O10

> <MOLECULAR_WEIGHT>
562.656

> <EXACT_MASS>
562.277797552

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.280041298984926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2E)-5-[(1R,3R,6S)-6-hydroxy-2,2,6-trimethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one

> <JCHEM_LOGP>
2.0348709979999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.18961438475258

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209337580980957

> <JCHEM_PKA_STRONGEST_BASIC>
-2.901809247425443

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
146.66560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E)-5-[(1R,3R,6S)-6-hydroxy-2,2,6-trimethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.152  -6.663   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.142  -8.377   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.725  -3.260   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.279  -3.260   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15    6                                                       
CONECT   17    2   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   23   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   19   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₁₀

Average Mass

562.6560 Da

Monoisotopic Mass

562.27780 Da

IUPAC Name

7-{[(2E)-5-[(1R,3R,6S)-6-hydroxy-2,2,6-trimethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one

Traditional Name

7-{[(2E)-5-[(1R,3R,6S)-6-hydroxy-2,2,6-trimethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one

CAS Registry Number

Not Available

SMILES

C\C(CC[C@H]1[C@@](C)(O)CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)=C/COC1=CC=C2C=CC(=O)OC2=C1

InChI Identifier

InChI=1S/C30H42O10/c1-17(12-14-37-19-8-6-18-7-10-24(32)38-20(18)15-19)5-9-22-29(2,3)23(11-13-30(22,4)36)40-28-27(35)26(34)25(33)21(16-31)39-28/h6-8,10,12,15,21-23,25-28,31,33-36H,5,9,11,13-14,16H2,1-4H3/b17-12+/t21-,22-,23-,25-,26+,27-,28+,30+/m1/s1

InChI Key

KAUFDVDLVRIRJS-OTIJZXASSA-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
Ferula gummosa	LOTUS Database	35616633
Ferula kopetdagensis	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
Terpene lactone
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Coumarin
1-benzopyran
Benzopyran
Pyranone
Cyclohexanol
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.03	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	146.67 m³·mol⁻¹	ChemAxon
Polarizability	60.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

101608681

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one (NP0203318)

MOL for NP0203318 (7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

3D MOL for NP0203318 (7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

3D SDF for NP0203318 (7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

3D-SDF for NP0203318 (7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

PDB for NP0203318 (7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

3D PDB for NP0203318 (7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

SMILES for NP0203318 (7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

INCHI for NP0203318 (7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

Structure for NP0203318 (7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

3D Structure for NP0203318 (7-{[(2e)-5-[(1r,3r,6s)-6-hydroxy-2,2,6-trimethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one)