NP-MRD: Showing NP-Card for 7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate (NP0307422)

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Record Information

Version

2.0

Created at

2022-09-11 00:31:52 UTC

Updated at

2022-09-11 00:31:52 UTC

NP-MRD ID

NP0307422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate

Description

7-(Acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6,7,8-hexahydro-1H-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center. 7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate is found in Talaromyces wortmannii. Based on a literature review very few articles have been published on 7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6,7,8-hexahydro-1H-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112202312D          

 32 34  0  0  0  0            999 V2000
   -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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    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
   -0.7145   -0.4125    0.0000 O   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
    1.4289    0.8250    0.0000 O   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
    2.4256    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.0670    0.0000 O   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
    2.8579   -1.6500    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   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
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 18 32  1  0  0  0  0
  6 32  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
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   -6.1737   -1.5558    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485   -0.2764    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813    0.4829    1.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6842   -0.4220    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    0.4156    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1833    2.3476   -1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    3.6427   -1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    4.0020   -3.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    4.5488   -1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    0.4064   -0.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0932   -0.0401    0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -0.7542   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -1.0153   -1.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -1.1755   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -1.8934   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -2.2058   -2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -2.3405   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -2.0531    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715   -2.4913    1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8135   -3.2130    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0286   -0.2058    2.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3113    3.1846   -3.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    0.0250   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6483   -2.8647   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112202312D          

 32 34  0  0  0  0            999 V2000
   -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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0307422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C(C(=O)OC2CC3=C(COC(C3)C=CC)C(=O)C2(C)OC(C)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O8/c1-6-7-16-9-15-10-20(24(4,32-14(3)25)22(27)18(15)12-30-16)31-23(28)21-13(2)8-17(29-5)11-19(21)26/h6-8,11,16,20,26H,9-10,12H2,1-5H3

> <INCHI_KEY>
KZUVIZCYFSYMDK-UHFFFAOYSA-N

> <FORMULA>
C24H28O8

> <MOLECULAR_WEIGHT>
444.48

> <EXACT_MASS>
444.178417862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.16802253675718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6,7,8-hexahydro-1H-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate

> <JCHEM_LOGP>
4.316810286666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.762834273652905

> <JCHEM_PKA_STRONGEST_BASIC>
-4.054182642448221

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
117.3063

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.528   0.677   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.518  -1.037   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.508   0.142   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.981   1.589   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.024  -0.125   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668  -5.390   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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   22   31                                                  
CONECT   31   30                                                            
CONECT   32   18    6                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Value	Source
7-(Acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6,7,8-hexahydro-1H-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoic acid	Generator

Chemical Formula

C₂₄H₂₈O₈

Average Mass

444.4800 Da

Monoisotopic Mass

444.17842 Da

IUPAC Name

7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6,7,8-hexahydro-1H-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate

Traditional Name

7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(C(=O)OC2CC3=C(COC(C3)C=CC)C(=O)C2(C)OC(C)=O)C(O)=C1

InChI Identifier

InChI=1S/C24H28O8/c1-6-7-16-9-15-10-20(24(4,32-14(3)25)22(27)18(15)12-30-16)31-23(28)21-13(2)8-17(29-5)11-19(21)26/h6-8,11,16,20,26H,9-10,12H2,1-5H3

InChI Key

KZUVIZCYFSYMDK-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
Talaromyces wortmannii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaphilones

Sub Class

Not Available

Direct Parent

Azaphilones

Alternative Parents

Substituents

Azaphilone
O-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Salicylic acid or derivatives
Methoxyphenol
Benzopyran
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
M-cresol
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Alpha-acyloxy ketone
Toluene
Phenol
Alkyl aryl ether
Benzenoid
Pyran
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Ketone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	4.32	ChemAxon
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.31 m³·mol⁻¹	ChemAxon
Polarizability	47.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

163064242

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate (NP0307422)

MOL for NP0307422 (7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate)

3D MOL for NP0307422 (7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate)

3D SDF for NP0307422 (7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate)

3D-SDF for NP0307422 (7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate)

PDB for NP0307422 (7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate)

3D PDB for NP0307422 (7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate)

SMILES for NP0307422 (7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate)

INCHI for NP0307422 (7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate)

Structure for NP0307422 (7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate)

3D Structure for NP0307422 (7-(acetyloxy)-7-methyl-8-oxo-3-(prop-1-en-1-yl)-3,4,5,6-tetrahydro-1h-2-benzopyran-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate)