NP-MRD: Showing NP-Card for (r)-[(1r,6s,8ar)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl propanoate (NP0295874)

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Record Information

Version

2.0

Created at

2022-09-10 05:07:44 UTC

Updated at

2022-09-10 05:07:44 UTC

NP-MRD ID

NP0295874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Hainangranatumin I belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (r)-[(1r,6s,8ar)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl propanoate is found in Xylocarpus granatum. Based on a literature review very few articles have been published on Hainangranatumin I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102207072D          

 40 43  0  0  1  0            999 V2000
   -2.0232    2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0572    0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8091   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5610   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3734   -2.8815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6556   -3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 34 38  2  0  0  0  0
 28 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102207072D          

 40 43  0  0  1  0            999 V2000
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    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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22  6  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  2  0  0  0  0
 28 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0295874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)O[C@H](C1=CC(C)(C)[C@H](CC(=O)OC)[C@@H](C)C1=O)[C@@]1(O)CC[C@@]2(C)[C@@H](OC(=O)C=C2C1=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O10/c1-7-21(31)39-27(18-14-28(3,4)19(12-22(32)37-6)16(2)24(18)34)30(36)10-9-29(5)20(25(30)35)13-23(33)40-26(29)17-8-11-38-15-17/h8,11,13-16,19,26-27,36H,7,9-10,12H2,1-6H3/t16-,19-,26+,27-,29-,30-/m1/s1

> <INCHI_KEY>
NIOKVQMQOWKZTF-INWIOGQSSA-N

> <FORMULA>
C30H36O10

> <MOLECULAR_WEIGHT>
556.608

> <EXACT_MASS>
556.230847359

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.776450945122185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.0171105439999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37005252194133

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.988508195986697

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8887411839064883

> <JCHEM_POLAR_SURFACE_AREA>
146.41000000000003

> <JCHEM_REFRACTIVITY>
141.63459999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.777   4.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.303   2.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.313   1.589   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.797   1.857   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -3.840   0.142   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.850  -1.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.377  -2.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.387  -3.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.914  -5.111   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.397  -5.379   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.914  -6.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.430  -5.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.957  -6.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.474  -7.093   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.464  -5.914   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.000  -8.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.517  -8.808   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.420  -4.199   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.937  -4.467   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.894  -2.752   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.883  -1.572   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.860   0.677   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.897  -6.990   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.421  -5.525   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   12   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    7   21                                                  
CONECT   21   20                                                            
CONECT   22    6   23   24   39                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   26   34                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34                                                       
CONECT   39   28   22   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₁₀

Average Mass

556.6080 Da

Monoisotopic Mass

556.23085 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@H](C1=CC(C)(C)[C@H](CC(=O)OC)[C@@H](C)C1=O)[C@@]1(O)CC[C@@]2(C)[C@@H](OC(=O)C=C2C1=O)C1=COC=C1

InChI Identifier

InChI=1S/C30H36O10/c1-7-21(31)39-27(18-14-28(3,4)19(12-22(32)37-6)16(2)24(18)34)30(36)10-9-29(5)20(25(30)35)13-23(33)40-26(29)17-8-11-38-15-17/h8,11,13-16,19,26-27,36H,7,9-10,12H2,1-6H3/t16-,19-,26+,27-,29-,30-/m1/s1

InChI Key

NIOKVQMQOWKZTF-INWIOGQSSA-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	4.02	ChemAxon
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	141.63 m³·mol⁻¹	ChemAxon
Polarizability	57.78 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

27025133

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49831345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (r)-[(1r,6s,8ar)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl propanoate (NP0295874)

MOL for NP0295874 ((r)-[(1r,6s,8ar)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl propanoate)

3D MOL for NP0295874 ((r)-[(1r,6s,8ar)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl propanoate)

3D SDF for NP0295874 ((r)-[(1r,6s,8ar)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl propanoate)

3D-SDF for NP0295874 ((r)-[(1r,6s,8ar)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl propanoate)

PDB for NP0295874 ((r)-[(1r,6s,8ar)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl propanoate)

3D PDB for NP0295874 ((r)-[(1r,6s,8ar)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl propanoate)

SMILES for NP0295874 ((r)-[(1r,6s,8ar)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl propanoate)

INCHI for NP0295874 ((r)-[(1r,6s,8ar)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl propanoate)

Structure for NP0295874 ((r)-[(1r,6s,8ar)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl propanoate)

3D Structure for NP0295874 ((r)-[(1r,6s,8ar)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1h-isochromen-6-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl propanoate)