NP-MRD: Showing NP-Card for 2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate (NP0283110)

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Record Information

Version

2.0

Created at

2022-09-09 10:13:34 UTC

Updated at

2022-09-09 10:13:34 UTC

NP-MRD ID

NP0283110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate

Description

2-[4A,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-octahydro-1H-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate is found in Astrotrichilia asterotricha. Based on a literature review very few articles have been published on 2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-octahydro-1H-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092212132D          

 62 67  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2822   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0340    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7444    2.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569    2.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.6532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.1339    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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  6 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
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 60 62  2  0  0  0  0
M  END

     RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0283110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C(C)(C)C(O)C(OC(=O)C=CC2=CC=CC=C2)C(OC(=O)C2=CC=CN=C2)C1(C)C1C(=O)C(OC(C)=O)C2(C)C(OC(=O)CC2(OC(C)=O)C1=C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H49NO15/c1-25-35(36(53)40(58-26(2)48)45(7)39(30-18-20-57-24-30)60-34(52)22-46(25,45)62-27(3)49)44(6)31(21-33(51)56-8)43(4,5)38(54)37(41(44)61-42(55)29-15-12-19-47-23-29)59-32(50)17-16-28-13-10-9-11-14-28/h9-20,23-24,31,35,37-41,54H,1,21-22H2,2-8H3

> <INCHI_KEY>
FZFRPAHHXCUXKD-UHFFFAOYSA-N

> <FORMULA>
C46H49NO15

> <MOLECULAR_WEIGHT>
855.89

> <EXACT_MASS>
855.310219882

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
86.3203484802669

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-octahydro-1H-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate

> <JCHEM_LOGP>
4.729487792666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.666458860606198

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.875250858833898

> <JCHEM_PKA_STRONGEST_BASIC>
3.2398822364628264

> <JCHEM_POLAR_SURFACE_AREA>
221.13

> <JCHEM_REFRACTIVITY>
214.47730000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.990  -4.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.527  -1.633   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.463  -0.453   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.064   0.994   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.580   1.261   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.716   2.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.400   3.621   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.390   4.801   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.906   4.533   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.433   3.086   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.387   2.117   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.043  -1.365   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.570   0.082   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.087   0.349   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.077  -0.831   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.613   1.796   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.130   2.064   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.120   0.884   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.593  -0.563   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.583  -1.743   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.100  -1.475   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.626  -0.028   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.636   1.151   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.033  -2.545   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.550  -2.278   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.506  -3.992   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.023  -4.260   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.506  -5.532   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.990  -4.260   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.463  -5.707   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.453  -6.887   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.970  -6.619   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.926  -8.334   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.916  -9.513   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.707   0.637   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.565   3.910   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.105   3.910   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.581   2.445   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5    6   33                                             
CONECT    5    4                                                            
CONECT    6    4    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    6   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   16   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30    4   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39    3   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   48   58                                             
CONECT   47   46                                                            
CONECT   48   46   49   54                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   49                                                       
CONECT   54   48   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57    2   46   59                                             
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Value	Source
2-[4a,8-Bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-octahydro-1H-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₆H₄₉NO₁₅

Average Mass

855.8900 Da

Monoisotopic Mass

855.31022 Da

IUPAC Name

2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-octahydro-1H-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C(C)(C)C(O)C(OC(=O)C=CC2=CC=CC=C2)C(OC(=O)C2=CC=CN=C2)C1(C)C1C(=O)C(OC(C)=O)C2(C)C(OC(=O)CC2(OC(C)=O)C1=C)C1=COC=C1

InChI Identifier

InChI=1S/C46H49NO15/c1-25-35(36(53)40(58-26(2)48)45(7)39(30-18-20-57-24-30)60-34(52)22-46(25,45)62-27(3)49)44(6)31(21-33(51)56-8)43(4,5)38(54)37(41(44)61-42(55)29-15-12-19-47-23-29)59-32(50)17-16-28-13-10-9-11-14-28/h9-20,23-24,31,35,37-41,54H,1,21-22H2,2-8H3

InChI Key

FZFRPAHHXCUXKD-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
Astrotrichilia asterotricha	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Benzopyran
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Styrene
Cyclohexanol
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Alpha-acyloxy ketone
Fatty acyl
Benzenoid
Cyclitol or derivatives
Monocyclic benzene moiety
Oxane
Pyridine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Heteroaromatic compound
Cyclic alcohol
Furan
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
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	4.73	ChemAxon
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	221.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	214.48 m³·mol⁻¹	ChemAxon
Polarizability	86.32 Å³	ChemAxon
Number of Rings	6	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

163005618

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate (NP0283110)

MOL for NP0283110 (2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate)

3D MOL for NP0283110 (2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate)

3D SDF for NP0283110 (2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate)

3D-SDF for NP0283110 (2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate)

PDB for NP0283110 (2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate)

3D PDB for NP0283110 (2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate)

SMILES for NP0283110 (2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate)

INCHI for NP0283110 (2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate)

Structure for NP0283110 (2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate)

3D Structure for NP0283110 (2-[4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(3-phenylprop-2-enoyl)oxy]cyclohexyl pyridine-3-carboxylate)