NP-MRD: Showing NP-Card for (1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate (NP0243971)

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Record Information

Version

2.0

Created at

2022-09-07 04:38:29 UTC

Updated at

2022-09-07 04:38:29 UTC

NP-MRD ID

NP0243971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate

Description

Scutebarbatine A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate is found in Scutellaria barbata. (1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate was first documented in 2014 (PMID: 24968330). Based on a literature review a small amount of articles have been published on Scutebarbatine A (PMID: 28805952) (PMID: 33512038) (PMID: 35081887).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206382D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072206382D          

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    2.8579   -2.4750    0.0000 N   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
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -5.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -4.5480    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 29 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 34 35  2  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
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC[C@@H]2[C@@](C)(\C=C\C3=CC(=O)OC3)[C@@](C)(O)[C@@H](OC(=O)C3=CC=CN=C3)[C@H](OC(=O)C3=CC=CN=C3)[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H34N2O7/c1-20-8-5-11-24-30(2,13-12-21-16-25(35)39-19-21)32(4,38)27(41-29(37)23-10-7-15-34-18-23)26(31(20,24)3)40-28(36)22-9-6-14-33-17-22/h6-10,12-18,24,26-27,38H,5,11,19H2,1-4H3/b13-12+/t24-,26+,27+,30-,31+,32+/m1/s1

> <INCHI_KEY>
CFCKNUOZCOKYOO-JUJIBZTHSA-N

> <FORMULA>
C32H34N2O7

> <MOLECULAR_WEIGHT>
558.631

> <EXACT_MASS>
558.236601443

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.71186903173799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
4.0008645529999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.474807033125927

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.596113353302086

> <JCHEM_PKA_STRONGEST_BASIC>
3.5403739494691866

> <JCHEM_POLAR_SURFACE_AREA>
124.91000000000001

> <JCHEM_REFRACTIVITY>
151.89710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   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  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+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       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.335   6.160   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.518  -2.043   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.528  -3.757   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.760  -5.746   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.037  -7.105   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.512  -7.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.245  -8.836   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.139  -9.511   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.605  -9.559   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.713  -8.490   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    9   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   19   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29    6   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   36                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₄N₂O₇

Average Mass

558.6310 Da

Monoisotopic Mass

558.23660 Da

IUPAC Name

(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate

Traditional Name

(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC1=CCC[C@@H]2[C@@](C)(\C=C\C3=CC(=O)OC3)[C@@](C)(O)[C@@H](OC(=O)C3=CC=CN=C3)[C@H](OC(=O)C3=CC=CN=C3)[C@@]12C

InChI Identifier

InChI=1S/C32H34N2O7/c1-20-8-5-11-24-30(2,13-12-21-16-25(35)39-19-21)32(4,38)27(41-29(37)23-10-7-15-34-18-23)26(31(20,24)3)40-28(36)22-9-6-14-33-17-22/h6-10,12-18,24,26-27,38H,5,11,19H2,1-4H3/b13-12+/t24-,26+,27+,30-,31+,32+/m1/s1

InChI Key

CFCKNUOZCOKYOO-JUJIBZTHSA-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
Cyclitol or derivatives
2-furanone
Pyridine
Cyclic alcohol
Dihydrofuran
Heteroaromatic compound
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
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	4	ChemAxon
pKa (Strongest Acidic)	7.6	ChemAxon
pKa (Strongest Basic)	3.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	124.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.9 m³·mol⁻¹	ChemAxon
Polarizability	58.71 Å³	ChemAxon
Number of Rings	5	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

C00028975

Chemspider ID

28424442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45110781

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee SR, Kim MS, Kim S, Hwang KW, Park SY: Constituents from Scutellaria barbata Inhibiting Nitric Oxide Production in LPS-Stimulated Microglial Cells. Chem Biodivers. 2017 Nov;14(11). doi: 10.1002/cbdv.201700231. Epub 2017 Nov 3. [PubMed:28805952 ]
Feng PP, Qi YK, Li N, Fei HR: Scutebarbatine A induces cytotoxicity in hepatocellular carcinoma via activation of the MAPK and ER stress signaling pathways. J Biochem Mol Toxicol. 2021 May;35(5):e22731. doi: 10.1002/jbt.22731. Epub 2021 Jan 29. [PubMed:33512038 ]
Yang XK, Xu MY, Xu GS, Zhang YL, Xu ZX: In vitro and in vivo antitumor activity of scutebarbatine A on human lung carcinoma A549 cell lines. Molecules. 2014 Jun 25;19(7):8740-51. doi: 10.3390/molecules19078740. [PubMed:24968330 ]
Zhao L, Wang H, Yuan N, Yang G, Gao J, Sun L: Identification of the Metabolites of Scutebarbatine A in Rat Plasma, Bile, Urine, and feces by Using Ultra-high-performance Liquid Chromatography Coupled with Q Exactive Hybrid Quadrupole-orbitrap High-resolution Mass Spectrometry. Curr Drug Metab. 2022;23(1):30-37. doi: 10.2174/1389200223666220126121253. [PubMed:35081887 ]
LOTUS database [Link]

Showing NP-Card for (1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate (NP0243971)

MOL for NP0243971 ((1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D MOL for NP0243971 ((1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D SDF for NP0243971 ((1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D-SDF for NP0243971 ((1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

PDB for NP0243971 ((1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D PDB for NP0243971 ((1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

SMILES for NP0243971 ((1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

INCHI for NP0243971 ((1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

Structure for NP0243971 ((1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D Structure for NP0243971 ((1r,2s,3r,4r,4as,8ar)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1e)-2-(5-oxo-2h-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)