NP-MRD: Showing NP-Card for Schinilenol (NP0063250)

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Record Information

Version

2.0

Created at

2022-04-28 07:42:15 UTC

Updated at

2022-04-28 07:42:15 UTC

NP-MRD ID

NP0063250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Schinilenol

Description

Schinilenol belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Schinilenol is found in Zanthoxylum schinifolium and Zanthoxylum sp. . Schinilenol was first documented in 2011 (PMID: 21656356). Based on a literature review a small amount of articles have been published on Schinilenol (PMID: 34151738) (PMID: 26753624).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    4.6351   -1.6173    2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396   -1.8181    1.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -0.7919    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -0.7972   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -1.7875    0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -2.1128    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -1.0670    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -0.5172    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -0.9158   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    0.5285    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    0.1081    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294    0.7809   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    0.3896   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256    1.5053    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1512   -0.8972    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906    0.2287   -1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    0.2110   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    1.1838   -1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    1.1611   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    2.1328   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262    2.0643   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217    1.0316   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318    0.9463   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    0.1132    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    0.1612   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -1.9991    2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   -0.5317    2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -2.2323    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -2.3789   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -3.0534    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   -0.7299    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -0.1393   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144   -1.8892   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -1.0773   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    1.4809    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    0.6333    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -0.7998    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    1.6893   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4669    1.1354    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0760    2.2209    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2873    2.0274   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801   -0.8559    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816   -1.7474    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2509   -1.0503    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663    1.1216   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.2653   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    1.9771   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    2.9329   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4583    2.7756   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 25  2  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  4  3  1  0
 19 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 21 49  1  0
 20 48  1  0
 18 47  1  0
 17 46  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
M  END


  Mrv1652304282209422D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -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  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
    1.4289   -0.0000    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
    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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 C   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
   -4.2868   -1.6500    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
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0063250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC(=O)C=CC2=CC=C1OC\C=C(/C)C\C=C\C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-14(6-5-12-20(2,3)22)11-13-24-16-9-7-15-8-10-17(21)25-18(15)19(16)23-4/h5,7-12,22H,6,13H2,1-4H3/b12-5+,14-11+

> <INCHI_KEY>
HAXANHARRBCLKV-IVLLVJITSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.407

> <EXACT_MASS>
344.162373873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.3669986566703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}-8-methoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.217428048333333

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.859963024295052

> <JCHEM_PKA_STRONGEST_BASIC>
-1.547510338363303

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
99.34450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}-8-methoxychromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.876  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.796  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
CONECT   12    3   13                                                       
CONECT   13   12                                                            
CONECT   14    2   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   17                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₅

Average Mass

344.4070 Da

Monoisotopic Mass

344.16237 Da

IUPAC Name

7-{[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}-8-methoxy-2H-chromen-2-one

Traditional Name

7-{[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}-8-methoxychromen-2-one

CAS Registry Number

Not Available

SMILES

COC1=C2OC(=O)C=CC2=CC=C1OC\C=C(/C)C\C=C\C(C)(C)O

InChI Identifier

InChI=1S/C20H24O5/c1-14(6-5-12-20(2,3)22)11-13-24-16-9-7-15-8-10-17(21)25-18(15)19(16)23-4/h5,7-12,22H,6,13H2,1-4H3/b12-5+,14-11+

InChI Key

HAXANHARRBCLKV-IVLLVJITSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Zanthoxylum schinifolium	Plant	KNApSAcK
Zanthoxylum sp.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Tertiary alcohol
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	4.08	ALOGPS
logP	3.22	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	17.86	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.34 m³·mol⁻¹	ChemAxon
Polarizability	37.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00020021

Chemspider ID

4479000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321165

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sharma M, Sharma N, Muddassir M, Rahman QI, Dwivedi UN, Akhtar S: Structure-based pharmacophore modeling, virtual screening and simulation studies for the identification of potent anticancerous phytochemical lead targeting cyclin-dependent kinase 2. J Biomol Struct Dyn. 2022;40(20):9815-9832. doi: 10.1080/07391102.2021.1936178. Epub 2021 Jun 21. [PubMed:34151738 ]
Nguyen PH, Zhao BT, Kim O, Lee JH, Choi JS, Min BS, Woo MH: Anti-inflammatory terpenylated coumarins from the leaves of Zanthoxylum schinifolium with alpha-glucosidase inhibitory activity. J Nat Med. 2016 Apr;70(2):276-81. doi: 10.1007/s11418-015-0957-x. Epub 2016 Jan 11. [PubMed:26753624 ]
Min BK, Hyun DG, Jeong SY, Kim YH, Ma ES, Woo MH: A new cytotoxic coumarin, 7-[(E)-3',7'-dimethyl-6'-oxo-2',7'-octadienyl] oxy coumarin, from the leaves of Zanthoxylum schinifolium. Arch Pharm Res. 2011 May;34(5):723-6. doi: 10.1007/s12272-011-0504-6. Epub 2011 Jun 9. [PubMed:21656356 ]

Showing NP-Card for Schinilenol (NP0063250)

MOL for NP0063250 (Schinilenol)

3D MOL for NP0063250 (Schinilenol)

3D SDF for NP0063250 (Schinilenol)

3D-SDF for NP0063250 (Schinilenol)

PDB for NP0063250 (Schinilenol)

3D PDB for NP0063250 (Schinilenol)

SMILES for NP0063250 (Schinilenol)

INCHI for NP0063250 (Schinilenol)

Structure for NP0063250 (Schinilenol)

3D Structure for NP0063250 (Schinilenol)