NP-MRD: Showing NP-Card for 3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate (NP0198420)

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Record Information

Version

2.0

Created at

2022-09-04 16:52:00 UTC

Updated at

2022-09-04 16:52:01 UTC

NP-MRD ID

NP0198420

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate

Description

3-Hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl pyridine-3-carboxylate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate is found in Scutellaria barbata. 3-Hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515282D          

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M  END

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M  END


  Mrv1533004171515282D          

 40 43  0  0  0  0            999 V2000
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    1.6771    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    3.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    4.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    2.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 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  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  9 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198420

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)C(=O)OC1C(OC(=O)C2=CC=CN=C2)C(C)(O)C(C)(C=CC2=CC(=O)OC2)C2CCC=C(C)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H37NO8/c1-18(2)24(34)28(36)39-25-26(40-27(35)21-10-8-14-32-16-21)31(6,37)29(4,13-12-20-15-23(33)38-17-20)22-11-7-9-19(3)30(22,25)5/h8-10,12-16,18,22,25-26,37H,7,11,17H2,1-6H3

> <INCHI_KEY>
HIVFEOLTCPRWLR-UHFFFAOYSA-N

> <FORMULA>
C31H37NO8

> <MOLECULAR_WEIGHT>
551.636

> <EXACT_MASS>
551.251917155

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.214916677305936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.930437668

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.474791173477271

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.596094235261671

> <JCHEM_PKA_STRONGEST_BASIC>
3.2389628328197553

> <JCHEM_POLAR_SURFACE_AREA>
129.09

> <JCHEM_REFRACTIVITY>
147.9309

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.183  -1.037   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.807   0.677   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.657   1.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.131   2.627   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.120   3.807   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.748   5.301   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.054   6.117   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.161   7.653   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.234   5.127   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.657   3.699   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.240  -4.326   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   39                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25   33                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   27                                                       
CONECT   33   23   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    9   33   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₁H₃₇NO₈

Average Mass

551.6360 Da

Monoisotopic Mass

551.25192 Da

IUPAC Name

3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl pyridine-3-carboxylate

Traditional Name

3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C(=O)OC1C(OC(=O)C2=CC=CN=C2)C(C)(O)C(C)(C=CC2=CC(=O)OC2)C2CCC=C(C)C12C

InChI Identifier

InChI=1S/C31H37NO8/c1-18(2)24(34)28(36)39-25-26(40-27(35)21-10-8-14-32-16-21)31(6,37)29(4,13-12-20-15-23(33)38-17-20)22-11-7-9-19(3)30(22,25)5/h8-10,12-16,18,22,25-26,37H,7,11,17H2,1-6H3

InChI Key

HIVFEOLTCPRWLR-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
Scutellaria barbata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Tricarboxylic acid or derivatives
Fatty acid ester
Alpha-keto acid
Cyclitol or derivatives
2-furanone
Keto acid
Pyridine
Fatty acyl
Heteroaromatic compound
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Dihydrofuran
Lactone
Ketone
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	3.94	ALOGPS
logP	4.93	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.6	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	129.09 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.93 m³·mol⁻¹	ChemAxon
Polarizability	57.21 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

75068720

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate (NP0198420)

MOL for NP0198420 (3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate)

3D MOL for NP0198420 (3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate)

3D SDF for NP0198420 (3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate)

3D-SDF for NP0198420 (3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate)

PDB for NP0198420 (3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate)

3D PDB for NP0198420 (3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate)

SMILES for NP0198420 (3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate)

INCHI for NP0198420 (3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate)

Structure for NP0198420 (3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate)

3D Structure for NP0198420 (3-hydroxy-3,4,8,8a-tetramethyl-1-[(3-methyl-2-oxobutanoyl)oxy]-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-2-yl pyridine-3-carboxylate)