NP-MRD: Showing NP-Card for [1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate (NP0257622)

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Record Information

Version

2.0

Created at

2022-09-07 22:47:52 UTC

Updated at

2022-09-07 22:47:53 UTC

NP-MRD ID

NP0257622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate

Description

[1-(Furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. [1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate is found in Xylocarpus granatum. [1-(Furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503582D          

 41 44  0  0  0  0            999 V2000
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   -1.7229   -0.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004201503582D          

 41 44  0  0  0  0            999 V2000
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   -0.1320    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434    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 O   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
    4.2868   -1.6500    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.3099    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
  3  4  2  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C(C)C(=O)C(=CC1(C)C)C(OC(=O)C(C)C)C1(O)CCC2(C)C(OC(=O)C=C2C1=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O10/c1-16(2)28(36)41-27(19-14-29(4,5)20(12-22(32)38-7)17(3)24(19)34)31(37)10-9-30(6)21(25(31)35)13-23(33)40-26(30)18-8-11-39-15-18/h8,11,13-17,20,26-27,37H,9-10,12H2,1-7H3

> <INCHI_KEY>
JKUPBJJCACXSMM-UHFFFAOYSA-N

> <FORMULA>
C31H38O10

> <MOLECULAR_WEIGHT>
570.635

> <EXACT_MASS>
570.246497424

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.55551415246075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.5600968223333345

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.370055535094686

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.988493579184833

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8887435306738563

> <JCHEM_POLAR_SURFACE_AREA>
146.41000000000003

> <JCHEM_REFRACTIVITY>
146.20909999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1H-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -4.079 -10.835   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.606  -9.388   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.616  -8.209   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.099  -8.476   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.142  -6.761   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.153  -5.582   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.679  -4.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.196  -3.867   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.689  -2.955   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.216  -1.508   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.173  -3.222   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.646  -4.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.636  -5.849   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.492  -6.880   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.850  -7.374   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.183  -2.043   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.710  -0.595   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.280   0.584   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.797   0.317   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.246   2.031   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.763   2.299   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.743   3.211   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.807  -3.757   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.565   3.910   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.105   3.910   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.581   2.445   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    6   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   16   24   25   35                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   34                                             
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   27   35                                                  
CONECT   35   34   23   36                                                  
CONECT   36   35                                                            
CONECT   37   29   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
[1-(Furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₁H₃₈O₁₀

Average Mass

570.6350 Da

Monoisotopic Mass

570.24650 Da

IUPAC Name

[1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate

Traditional Name

[1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1H-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C(C)C(=O)C(=CC1(C)C)C(OC(=O)C(C)C)C1(O)CCC2(C)C(OC(=O)C=C2C1=O)C1=COC=C1

InChI Identifier

InChI=1S/C31H38O10/c1-16(2)28(36)41-27(19-14-29(4,5)20(12-22(32)38-7)17(3)24(19)34)31(37)10-9-30(6)21(25(31)35)13-23(33)40-26(30)18-8-11-39-15-18/h8,11,13-17,20,26-27,37H,9-10,12H2,1-7H3

InChI Key

JKUPBJJCACXSMM-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
Xylocarpus granatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Dihydropyranone
Cyclohexenone
Acyloin
Pyran
Cyclic alcohol
Furan
Tertiary alcohol
Heteroaromatic compound
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Carboxylic acid ester
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
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	3.44	ALOGPS
logP	4.56	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.99	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	146.41 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	146.21 m³·mol⁻¹	ChemAxon
Polarizability	59.56 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

75297913

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate (NP0257622)

MOL for NP0257622 ([1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate)

3D MOL for NP0257622 ([1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate)

3D SDF for NP0257622 ([1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate)

3D-SDF for NP0257622 ([1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate)

PDB for NP0257622 ([1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate)

3D PDB for NP0257622 ([1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate)

SMILES for NP0257622 ([1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate)

INCHI for NP0257622 ([1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate)

Structure for NP0257622 ([1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate)

3D Structure for NP0257622 ([1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl 2-methylpropanoate)