NP-MRD: Showing NP-Card for 9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid (NP0311914)

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Record Information

Version

2.0

Created at

2022-09-11 08:14:12 UTC

Updated at

2022-09-11 08:14:12 UTC

NP-MRD ID

NP0311914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid

Description

9-Methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-3-carboxylic acid belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. 9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid is found in Youngia japonica. Based on a literature review very few articles have been published on 9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-3-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210142D          

 38 42  0  0  0  0            999 V2000
    1.8651    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5188    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508    2.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    3.9357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    3.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6 11  1  0  0  0  0
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  2 38  1  0  0  0  0
 21 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112210142D          

 38 42  0  0  0  0            999 V2000
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   -1.8798   -1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -2.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    0.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -0.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.4710    0.0000 C   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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CC2C1C1OC(=O)C(C1C(CC2=C)OC1CCCNC1)C(O)=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H37NO11/c1-10-6-15(35-12-4-3-5-27-8-12)18-19(24(32)33)25(34)38-23(18)17-11(2)14(7-13(10)17)36-26-22(31)21(30)20(29)16(9-28)37-26/h12-13,15-23,26-31H,1,3-9H2,2H3,(H,32,33)

> <INCHI_KEY>
CNKIBFUYXUADJG-UHFFFAOYSA-N

> <FORMULA>
C26H37NO11

> <MOLECULAR_WEIGHT>
539.578

> <EXACT_MASS>
539.236661015

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.75973747483518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-3-carboxylic acid

> <JCHEM_LOGP>
-4.133836771845515

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201783832394845

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.724249702604273

> <JCHEM_PKA_STRONGEST_BASIC>
9.63918187485732

> <JCHEM_POLAR_SURFACE_AREA>
184.23999999999998

> <JCHEM_REFRACTIVITY>
129.6748

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-3-carboxylic acid

> <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       3.482   3.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.686   2.381   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.073   3.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.461   2.381   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.665   3.341   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.435   4.864   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.001   5.426   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.772   6.949   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.976   7.909   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.410   7.347   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.639   5.824   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.803   0.879   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.245   0.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.530   1.186   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.908   0.498   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.438   2.724   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.176  -1.200   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.380  -2.161   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.691  -1.610   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.843  -0.325   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.303  -0.325   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.455  -1.610   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.996  -3.052   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.970  -1.200   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.766  -2.161   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.333  -1.598   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.871  -2.558   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.305  -1.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.509  -2.956   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.279  -4.478   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.534  -0.473   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.968   0.090   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.330   0.488   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.560   2.010   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.103  -0.075   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.307   0.885   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.901   0.338   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.343   0.879   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    4   13   20                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   12   21                                                  
CONECT   21   20   22   38                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   24   38                                                       
CONECT   38   37    2   21                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
9-Methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3ah,4H,5H,6H,6ah,7H,9ah,9BH-azuleno[4,5-b]furan-3-carboxylate	Generator

Chemical Formula

C₂₆H₃₇NO₁₁

Average Mass

539.5780 Da

Monoisotopic Mass

539.23666 Da

IUPAC Name

9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-3-carboxylic acid

Traditional Name

9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(CC2C1C1OC(=O)C(C1C(CC2=C)OC1CCCNC1)C(O)=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H37NO11/c1-10-6-15(35-12-4-3-5-27-8-12)18-19(24(32)33)25(34)38-23(18)17-11(2)14(7-13(10)17)36-26-22(31)21(30)20(29)16(9-28)37-26/h12-13,15-23,26-31H,1,3-9H2,2H3,(H,32,33)

InChI Key

CNKIBFUYXUADJG-UHFFFAOYSA-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
Youngia japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Guaianolides and derivatives

Alternative Parents

Substituents

Guaianolide-skeleton
Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Guaiane sesquiterpenoid
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Oxane
Piperidine
Fatty acyl
1,3-dicarbonyl compound
Tetrahydrofuran
Carboxylic acid ester
Amino acid
Secondary alcohol
Lactone
Amino acid or derivatives
Oxacycle
Secondary amine
Dialkyl ether
Secondary aliphatic amine
Acetal
Ether
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Primary alcohol
Organic nitrogen compound
Organic oxygen compound
Alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organooxygen compound
Amine
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	-4.1	ChemAxon
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.24 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.67 m³·mol⁻¹	ChemAxon
Polarizability	55.76 Å³	ChemAxon
Number of Rings	5	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

74941799

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid (NP0311914)

MOL for NP0311914 (9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid)

3D MOL for NP0311914 (9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid)

3D SDF for NP0311914 (9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid)

3D-SDF for NP0311914 (9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid)

PDB for NP0311914 (9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid)

3D PDB for NP0311914 (9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid)

SMILES for NP0311914 (9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid)

INCHI for NP0311914 (9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid)

Structure for NP0311914 (9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid)

3D Structure for NP0311914 (9-methyl-6-methylidene-2-oxo-4-(piperidin-3-yloxy)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,3ah,4h,5h,6ah,7h,9ah,9bh-azuleno[4,5-b]furan-3-carboxylic acid)