NP-MRD: Showing NP-Card for (S,E)-1-((5-(3-hydroxy-2-(hydroxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol (NP0352115)

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Record Information

Version

2.0

Created at

2026-01-14 03:45:10 UTC

Updated at

2026-01-16 01:01:01 UTC

NP-MRD ID

NP0352115

Natural Product DOI

https://doi.org/10.57994/5198

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S,E)-1-((5-(3-hydroxy-2-(hydroxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02122301012D          

 30 33  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    5.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    6.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    6.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    7.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    8.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    8.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    6.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509    5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    5.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    7.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 14  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 12 29  1  0  0  0  0
  3 30  1  0  0  0  0
M  END


  Mrv2104 02122301012D          

 30 33  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    5.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    6.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    6.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    7.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    8.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    8.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    6.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509    5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    5.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    7.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 14  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 12 29  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352115

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=NC(C[C@@H]2OCC3=C(O)C=CC=C23)=C(C)N=C1C=CC1=CC=CC(O)=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N2O4/c1-14-20(10-9-16-5-3-7-22(28)18(16)12-27)25-15(2)21(26-14)11-24-17-6-4-8-23(29)19(17)13-30-24/h3-10,24,27-29H,11-13H2,1-2H3/t24-/m0/s1

> <INCHI_KEY>
PAAHFQIPEMRTRQ-DEOSSOPVSA-N

> <FORMULA>
C24H24N2O4

> <MOLECULAR_WEIGHT>
404.466

> <EXACT_MASS>
404.173607261

$$$$

HEADER    PROTEIN                                 12-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-FEB-23         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.680   6.698   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.204   8.162   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.235   9.307   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.741   8.987   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.217   7.522   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.187   6.378   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.723   7.202   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.772  10.131   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.296  11.596   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.326  12.740   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.850  14.205   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.881  15.349   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.387  15.029   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.863  13.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.832  12.420   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.308  10.955   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.278   9.811   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.369  13.244   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.698   8.483   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   24                                                            
CONECT   29   12                                                            
CONECT   30    3                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₄N₂O₄

Average Mass

404.4660 Da

Monoisotopic Mass

404.17361 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=NC(C[C@@H]2OCC3=C(O)C=CC=C23)=C(C)N=C1C=CC1=CC=CC(O)=C1CO

InChI Identifier

InChI=1S/C24H24N2O4/c1-14-20(10-9-16-5-3-7-22(28)18(16)12-27)25-15(2)21(26-14)11-24-17-6-4-8-23(29)19(17)13-30-24/h3-10,24,27-29H,11-13H2,1-2H3/t24-/m0/s1

InChI Key

PAAHFQIPEMRTRQ-DEOSSOPVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Dalian University	Dongliang Xiao	2026-01-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Dalian University	Dongliang Xiao	2026-01-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	[email protected]	Dalian University	Dongliang Xiao	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	[email protected]	Dalian University	Dongliang Xiao	2026-01-15	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Dalian University	Dongliang Xiao	2026-01-15	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Dalian University	Dongliang Xiao	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	[email protected]	Dalian University	Dongliang Xiao	2026-01-15	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alternaria		Not Available
Alternaria		Not Available
Alternaria		Not Available
Alternaria		Not Available

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

Showing NP-Card for (S,E)-1-((5-(3-hydroxy-2-(hydroxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol (NP0352115)

MOL for NP0352115 ((S,E)-1-((5-(3-hydroxy-2-(hydroxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

3D MOL for NP0352115 ((S,E)-1-((5-(3-hydroxy-2-(hydroxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

3D SDF for NP0352115 ((S,E)-1-((5-(3-hydroxy-2-(hydroxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

3D-SDF for NP0352115 ((S,E)-1-((5-(3-hydroxy-2-(hydroxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

PDB for NP0352115 ((S,E)-1-((5-(3-hydroxy-2-(hydroxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

3D PDB for NP0352115 ((S,E)-1-((5-(3-hydroxy-2-(hydroxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

SMILES for NP0352115 ((S,E)-1-((5-(3-hydroxy-2-(hydroxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

INCHI for NP0352115 ((S,E)-1-((5-(3-hydroxy-2-(hydroxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

Structure for NP0352115 ((S,E)-1-((5-(3-hydroxy-2-(hydroxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

3D Structure for NP0352115 ((S,E)-1-((5-(3-hydroxy-2-(hydroxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)