NP-MRD: Showing NP-Card for (1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (NP0312338)

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Record Information

Version

2.0

Created at

2022-09-11 09:03:06 UTC

Updated at

2022-09-11 09:03:06 UTC

NP-MRD ID

NP0312338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

Description

Kickxioside 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. (1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is found in Kickxia commutata and Kickxia spuria. (1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate was first documented in 1987 (PMID: 17269028). Based on a literature review very few articles have been published on Kickxioside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112211032D          

 37 40  0  0  1  0            999 V2000
    5.2887    6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    6.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6807    4.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    3.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112211032D          

 37 40  0  0  1  0            999 V2000
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    0.1186   -0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1989    1.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  6  7  1  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 14 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0312338

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C/CC[C@@](C)(O)C=C)C(=O)O[C@H]1[C@H]2O[C@@]2(C)[C@@H]2[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3/b12-7+/t13-,14-,15+,16-,17-,18+,19-,21+,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
PRWWZXHOHQRKDQ-KOGXEPQGSA-N

> <FORMULA>
C25H36O12

> <MOLECULAR_WEIGHT>
528.551

> <EXACT_MASS>
528.220676599

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.50548274594014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,5S,6R,10R)-6-hydroxy-2-methyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

> <JCHEM_LOGP>
-1.0931274593333353

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.744593870982474

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.104960577579114

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2848560457147382

> <JCHEM_POLAR_SURFACE_AREA>
187.89999999999998

> <JCHEM_REFRACTIVITY>
125.22250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,5S,6R,10R)-6-hydroxy-2-methyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       9.872  13.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.485  12.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.371  10.797   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.836  10.911   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.907  10.683   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.258   9.261   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.871   8.592   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.757   7.056   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.370   6.387   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.097   7.253   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.256   4.851   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.529   3.984   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.869   4.182   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.755   2.646   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.931   1.651   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.874   0.433   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.348   0.226   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.395  -1.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.812   0.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.700  -0.726   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.066  -2.222   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.954  -3.287   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.320  -4.783   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.208  -5.848   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.575  -7.343   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.053  -7.774   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.270  -5.417   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.383  -6.482   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.637  -3.921   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.115  -3.491   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.524  -2.856   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.891  -1.360   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.221  -0.295   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.145   1.201   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.967   2.266   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.446   1.835   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.238   3.361   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   17                                                       
CONECT   17   16   15   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   36                                                  
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31                                                            
CONECT   33   20   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   14   19   37                                             
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₁₂

Average Mass

528.5510 Da

Monoisotopic Mass

528.22068 Da

IUPAC Name

(1R,2S,4R,5S,6R,10R)-6-hydroxy-2-methyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(=C/CC[C@@](C)(O)C=C)C(=O)O[C@H]1[C@H]2O[C@@]2(C)[C@@H]2[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@]12O

InChI Identifier

InChI=1S/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3/b12-7+/t13-,14-,15+,16-,17-,18+,19-,21+,22+,23-,24-,25+/m0/s1

InChI Key

PRWWZXHOHQRKDQ-KOGXEPQGSA-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
Kickxia commutata	LOTUS Database	35616633
Kickxia spuria	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
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Monoterpenoid
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	-1.1	ChemAxon
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	187.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	125.22 m³·mol⁻¹	ChemAxon
Polarizability	53.51 Å³	ChemAxon
Number of Rings	4	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

C00010588

Chemspider ID

113600567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133556261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nicoletti M, Serafini M, Tomassini L, Bianco A, Passacantilli P: Iridoids in the Flora of Italy; Part 111. Kickxioside, A New Iridoid Glucoside from Kickxia spuria. Planta Med. 1987 Jun;53(3):295-7. doi: 10.1055/s-2006-962713. [PubMed:17269028 ]
LOTUS database [Link]

Showing NP-Card for (1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (NP0312338)

MOL for NP0312338 ((1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D MOL for NP0312338 ((1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D SDF for NP0312338 ((1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D-SDF for NP0312338 ((1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

PDB for NP0312338 ((1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D PDB for NP0312338 ((1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

SMILES for NP0312338 ((1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

INCHI for NP0312338 ((1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

Structure for NP0312338 ((1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D Structure for NP0312338 ((1r,2s,4r,5s,6r,10r)-6-hydroxy-2-methyl-10-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e,6r)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)