NP-MRD: Showing NP-Card for 5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one (NP0229520)

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Record Information

Version

1.0

Created at

2022-09-06 09:36:53 UTC

Updated at

2022-09-06 09:36:53 UTC

NP-MRD ID

NP0229520

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one

Description

Isohericerin belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. 5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one is found in Hericium erinaceus. It was first documented in 2014 (PMID: 25288148). Based on a literature review a significant number of articles have been published on Isohericerin (PMID: 25676326) (PMID: 25306354) (PMID: 34543031) (PMID: 33246107) (PMID: 28557446).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211362D          

 31 33  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3984    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6 20  1  0  0  0  0
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  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
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   -8.0599   -0.7745   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2919   -1.9880    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.3114    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    0.1781   -0.4280 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    0.1630   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   -0.1992    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748   -0.2439    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.8845    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6167    0.7737    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2187   -0.4124    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4429   -1.5252   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918   -1.4261    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -0.9140   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -2.1119   -0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9522   -0.0003   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125   -0.9402   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4875   -1.2326   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1231   -1.0705   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9977   -1.7609    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1405   -3.0940    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3444   -1.6859    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    1.6088    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    2.1693   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680    1.1114   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819   -0.6943   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  3  1  0
 30  5  1  0
 29 24  1  0
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 19 53  1  0
M  END


  Mrv1652309062211362D          

 31 33  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0229520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(CN(CCC3=CC=CC=C3)C2=O)C(O)=C1CC=C(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO3/c1-19(2)9-8-10-20(3)13-14-22-25(31-4)17-23-24(26(22)29)18-28(27(23)30)16-15-21-11-6-5-7-12-21/h5-7,9,11-13,17,29H,8,10,14-16,18H2,1-4H3

> <INCHI_KEY>
AYUFSIRZXDWSDR-UHFFFAOYSA-N

> <FORMULA>
C27H33NO3

> <MOLECULAR_WEIGHT>
419.565

> <EXACT_MASS>
419.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.793480313096076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-2,3-dihydro-1H-isoindol-1-one

> <JCHEM_LOGP>
5.962644552333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.313807046436608

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.293964194756262

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6186995931572383

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
129.34149999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.199   6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.199   8.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.533   9.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.533  10.543   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.866   8.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.173   2.843   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.793   0.175   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.103   1.509   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.333   2.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.744   0.132   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    6   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   21    5   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₃NO₃

Average Mass

419.5650 Da

Monoisotopic Mass

419.24604 Da

IUPAC Name

5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-2,3-dihydro-1H-isoindol-1-one

Traditional Name

5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(CN(CCC3=CC=CC=C3)C2=O)C(O)=C1CC=C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C27H33NO3/c1-19(2)9-8-10-20(3)13-14-22-25(31-4)17-23-24(26(22)29)18-28(27(23)30)16-15-21-11-6-5-7-12-21/h5-7,9,11-13,17,29H,8,10,14-16,18H2,1-4H3

InChI Key

AYUFSIRZXDWSDR-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
Hericium erinaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Isoindolone
Monoterpenoid
Isoindole
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Ether
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen 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	5.96	ChemAxon
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	129.34 m³·mol⁻¹	ChemAxon
Polarizability	49.79 Å³	ChemAxon
Number of Rings	3	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

78434794

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76512894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Noh HJ, Yang HH, Kim GS, Lee SE, Lee DY, Choi JH, Kim SY, Lee ES, Ji SH, Kang KS, Park HJ, Kim JR, Kim KH: Chemical constituents of Hericium erinaceum associated with the inhibitory activity against cellular senescence in human umbilical vascular endothelial cells. J Enzyme Inhib Med Chem. 2015 Dec;30(6):934-40. doi: 10.3109/14756366.2014.995181. Epub 2015 Feb 13. [PubMed:25676326 ]
Li W, Zhou W, Kim EJ, Shim SH, Kang HK, Kim YH: Isolation and identification of aromatic compounds in Lion's Mane Mushroom and their anticancer activities. Food Chem. 2015 Mar 1;170:336-42. doi: 10.1016/j.foodchem.2014.08.078. Epub 2014 Aug 23. [PubMed:25306354 ]
Zhu C, Zhang J, Hoye TR: De novo Assembly of the Benzenoid Ring as a Core Strategy for Synthesis of the Isoindolinone Natural Products Isohericerin, Erinacerin A, and Sterenin A. Org Lett. 2021 Oct 1;23(19):7550-7554. doi: 10.1021/acs.orglett.1c02752. Epub 2021 Sep 20. [PubMed:34543031 ]
Ryu SH, Hong SM, Khan Z, Lee SK, Vishwanath M, Turk A, Yeon SW, Jo YH, Lee DH, Lee JK, Hwang BY, Jung JK, Kim SY, Lee MK: Neurotrophic isoindolinones from the fruiting bodies of Hericium erinaceus. Bioorg Med Chem Lett. 2021 Jan 1;31:127714. doi: 10.1016/j.bmcl.2020.127714. Epub 2020 Nov 25. [PubMed:33246107 ]
Mun B, Kim S, Yoon H, Kim KH, Lee Y: Total Synthesis of Isohericerin, Isohericenone, and Erinacerin A: Development of a Copper-Catalyzed Methylboronation of Terminal Alkynes. J Org Chem. 2017 Jun 16;82(12):6349-6357. doi: 10.1021/acs.joc.7b00920. Epub 2017 Jun 6. [PubMed:28557446 ]
Phan CW, Lee GS, Hong SL, Wong YT, Brkljaca R, Urban S, Abd Malek SN, Sabaratnam V: Hericium erinaceus (Bull.: Fr) Pers. cultivated under tropical conditions: isolation of hericenones and demonstration of NGF-mediated neurite outgrowth in PC12 cells via MEK/ERK and PI3K-Akt signaling pathways. Food Funct. 2014 Dec;5(12):3160-9. doi: 10.1039/c4fo00452c. [PubMed:25288148 ]
LOTUS database [Link]

Showing NP-Card for 5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one (NP0229520)

MOL for NP0229520 (5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one)

3D MOL for NP0229520 (5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one)

3D SDF for NP0229520 (5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one)

3D-SDF for NP0229520 (5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one)

PDB for NP0229520 (5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one)

3D PDB for NP0229520 (5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one)

SMILES for NP0229520 (5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one)

INCHI for NP0229520 (5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one)

Structure for NP0229520 (5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one)

3D Structure for NP0229520 (5-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one)