NP-MRD: Showing NP-Card for Compound 2 (NP0332266)

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Record Information

Version

2.0

Created at

2023-12-21 12:00:56 UTC

Updated at

2024-09-03 04:18:39 UTC

NP-MRD ID

NP0332266

Natural Product DOI

https://doi.org/10.57994/1461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Compound 2

Description

Compound 2 belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. Compound 2 was first documented in 2024 (PMID: 39311441). Based on a literature review a significant number of articles have been published on Compound 2 (PMID: 39302043) (PMID: 39303061) (PMID: 39292639) (PMID: 39273546) (PMID: 39292373) (PMID: 39290291).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 12212312002D          

 33 35  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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 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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    3.5724   -1.2375    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
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -2.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  3 12  1  0  0  0  0
 13  2  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 17 24  1  0  0  0  0
 24 15  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 33  1  0  0  0  0
M  END


  Mrv2104 12212312002D          

 33 35  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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 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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    3.5724   -1.2375    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
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -2.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  3 12  1  0  0  0  0
 13  2  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 17 24  1  0  0  0  0
 24 15  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332266

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CO[C@@H](C2=CC(OC)=C(O)C=C2)[C@]1([H])COC(C)=O)[C@H](O)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O8/c1-13(24)30-12-17-16(22(26)14-6-8-19(27-2)21(9-14)29-4)11-31-23(17)15-5-7-18(25)20(10-15)28-3/h5-10,16-17,22-23,25-26H,11-12H2,1-4H3/t16-,17+,22+,23-/m0/s1

> <INCHI_KEY>
CQGOQFKROGFLJV-QOKUDNMUSA-N

> <FORMULA>
C23H28O8

> <MOLECULAR_WEIGHT>
432.469

> <EXACT_MASS>
432.178417862

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.36762231340297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4R)-4-[(S)-(3,4-dimethoxyphenyl)(hydroxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl acetate

> <JCHEM_LOGP>
1.703075441333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.092182586328974

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910717951847417

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1958918463365342

> <JCHEM_POLAR_SURFACE_AREA>
103.68

> <JCHEM_REFRACTIVITY>
112.24409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R)-4-[(S)-(3,4-dimethoxyphenyl)(hydroxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-DEC-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-DEC-23         0                                  
HETATM    1  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      -0.038  -1.611   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.521  -3.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.130  -4.324   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.306  -1.788   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      -1.001  -4.304   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.006  -9.985   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.538 -10.146   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9    3                                                       
CONECT   13    2   14   16   17                                             
CONECT   14   13   15                                                       
CONECT   15   14   24                                                       
CONECT   16   13                                                            
CONECT   17   13   18   23   24                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17                                                            
CONECT   24   17   15   25                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   25                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₈

Average Mass

432.4690 Da

Monoisotopic Mass

432.17842 Da

IUPAC Name

[(2R,3S,4R)-4-[(S)-(3,4-dimethoxyphenyl)(hydroxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl acetate

Traditional Name

[(2R,3S,4R)-4-[(S)-(3,4-dimethoxyphenyl)(hydroxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CO[C@@H](C2=CC(OC)=C(O)C=C2)[C@]1([H])COC(C)=O)[C@H](O)C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C23H28O8/c1-13(24)30-12-17-16(22(26)14-6-8-19(27-2)21(9-14)29-4)11-31-23(17)15-5-7-18(25)20(10-15)28-3/h5-10,16-17,22-23,25-26H,11-12H2,1-4H3/t16-,17+,22+,23-/m0/s1

InChI Key

CQGOQFKROGFLJV-QOKUDNMUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	halkiku@keio.jp	Keio University	Haruhisa Kikuchi	2024-05-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	halkiku@keio.jp	Keio University	Haruhisa Kikuchi	2024-05-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	halkiku@keio.jp	Keio University	Haruhisa Kikuchi	2024-05-14	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	halkiku@keio.jp	Keio University	Haruhisa Kikuchi	2024-05-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	halkiku@keio.jp	Keio University	Haruhisa Kikuchi	2024-05-14	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Peperomia pseudopereskiifolia		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,9'-epoxylignans

Alternative Parents

Substituents

7,9p-epoxylignan
Fatty alcohol ester
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.7	ChemAxon
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	112.24 m³·mol⁻¹	ChemAxon
Polarizability	45.37 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhu T, Li C, Tang J, Chen L, Yu G, Yang Y, Cheng G, Xiao C, Yang H: High-Energy and Thermally Stable Energetic Materials Based on an Azo-Fused Dinitramino Compound. Org Lett. 2024 Sep 23. doi: 10.1021/acs.orglett.4c03345. [PubMed:39311441 ]
Yang JF, Ma YY, Xie N, Tang YT, Du J, Yin XR, Lin ZG, Han ZG: In Situ Ligand-Transformation-Assisted Assembly of a Polyoxometalate and Silver-Phosphine Oxide Cluster for Colorimetric Detection of Phenol Contaminants. Inorg Chem. 2024 Sep 20. doi: 10.1021/acs.inorgchem.4c03067. [PubMed:39302043 ]
Yang YK, Geng XY, Liu T, Ma YJ, Han SD, Xue ZZ, Pan J: Dual-Template-Directed Zero-Dimensional Bismuth Chlorides: Structures, Luminescence, Photoinduced Chromism, and Enhanced Proton Conductivity. Inorg Chem. 2024 Sep 20. doi: 10.1021/acs.inorgchem.4c03047. [PubMed:39303061 ]
Lu X, Lin X, Huang H, Yang J: Polynitro-1,2,4-triazole Energetic Materials with N-Amino Functionalization. J Org Chem. 2024 Sep 18. doi: 10.1021/acs.joc.4c01771. [PubMed:39292639 ]
Dai W, Lei M, Yin Q, Nan H, Qian G: Isolation and Characterization of Novel Pueroside B Isomers and Other Bioactive Compounds from Pueraria lobata Roots: Structure Elucidation, alpha-Glucosidase, and alpha-Amylase Inhibition Studies. Int J Mol Sci. 2024 Sep 4;25(17):9602. doi: 10.3390/ijms25179602. [PubMed:39273546 ]
Gentili V, Beltrami S, Cuffaro D, Cianci G, Maini G, Rizzo R, Macchia M, Rossello A, Bortolotti D, Nuti E: JG26 attenuates ADAM17 metalloproteinase-mediated ACE2 receptor processing and SARS-CoV-2 infection in vitro. Pharmacol Rep. 2024 Sep 18. doi: 10.1007/s43440-024-00650-0. [PubMed:39292373 ]
Korol N, Holovko-Kamoshenkova O, Mariychuk R, Slivka M: Insights into bacterial interactions: Comparing fluorine-containing 1,2,4-triazoles to antibiotics using molecular docking and molecular dynamics approaches. Heliyon. 2024 Sep 6;10(17):e37538. doi: 10.1016/j.heliyon.2024.e37538. eCollection 2024 Sep 15. [PubMed:39290291 ]
Dai H, Zhang Y, Jin X, Yang W, Luo Y, Yang K, Fu Y, Xu W: Reaction Time Induced a Two-Step Dissolution and Recrystallization Structural Transformation with Three Eu Metal-Organic Frameworks: Crystal Structures and Multiresponsive Fluorescence Detection. Inorg Chem. 2024 Sep 30;63(39):18058-18072. doi: 10.1021/acs.inorgchem.4c02643. Epub 2024 Sep 17. [PubMed:39287663 ]
Yin WH, Li PY, Huang HH, Feng L, Liu SH, Liu X, Bai FQ: Porphyrin photosensitizer molecules as effective medicine candidates for photodynamic therapy: electronic structure information aided design. RSC Adv. 2024 Sep 16;14(40):29368-29383. doi: 10.1039/d4ra05585c. eCollection 2024 Sep 12. [PubMed:39285886 ]
Huang R, Ma S, Wu J, Riaz A, Song L, Zhou S, Zhou R, Qiu J, He J: A new tetrahydroxybenzophenone from a marine-associated fungus of penicillium sp. and its potential antibacterial activity. Nat Prod Res. 2024 Sep 16:1-8. doi: 10.1080/14786419.2024.2404651. [PubMed:39282886 ]
Liu G, Gui Y, Shi W, Yang H, Feng S, Liang S, Zhou C, Zhou Q, Li H, Li G, Si H, Ou C: Therapeutic efficacy of compound organic acids administration on methicillin-resistant Staphylococcus aureus-induced arthritis in broilers. Poult Sci. 2024 Sep 1;103(12):104219. doi: 10.1016/j.psj.2024.104219. [PubMed:39278110 ]
Liu YQ, Huang S, Leng JD, Lin WQ: 1D Lead Bromide Hybrids Directed by Complex Cations: Syntheses, Structures, Optical and Photocatalytic Properties. Molecules. 2024 Sep 5;29(17):4217. doi: 10.3390/molecules29174217. [PubMed:39275065 ]
Ong HW, Yang X, Smith JL, Taft-Benz S, Howell S, Dickmander RJ, Havener TM, Sanders MK, Brown JW, Counago RM, Chang E, Kramer A, Moorman NJ, Heise M, Axtman AD, Drewry DH, Willson TM: Strategic Fluorination to Achieve a Potent, Selective, Metabolically Stable, and Orally Bioavailable Inhibitor of CSNK2. Molecules. 2024 Sep 2;29(17):4158. doi: 10.3390/molecules29174158. [PubMed:39275006 ]
Aleksandrova A, Mekhtiev A, Timoshenko O, Kugaevskaya E, Gureeva T, Gisina A, Zavialova M, Scherbakov K, Rudovich A, Zhabinskii V, Khripach V: Effects of Isoxazolyl Steroids on Key Genes of Sonic Hedgehog Cascade Expression in Tumor Cells. Molecules. 2024 Aug 26;29(17):4026. doi: 10.3390/molecules29174026. [PubMed:39274874 ]

Showing NP-Card for Compound 2 (NP0332266)

MOL for NP0332266 (Compound 2)

3D MOL for NP0332266 (Compound 2)

3D SDF for NP0332266 (Compound 2)

3D-SDF for NP0332266 (Compound 2)

PDB for NP0332266 (Compound 2)

3D PDB for NP0332266 (Compound 2)

SMILES for NP0332266 (Compound 2)

INCHI for NP0332266 (Compound 2)

Structure for NP0332266 (Compound 2)

3D Structure for NP0332266 (Compound 2)