NP-MRD: Showing NP-Card for (2s,3r,4s,5r)-2-{[(4e)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1h-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol (NP0247216)

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Record Information

Version

2.0

Created at

2022-09-07 08:58:33 UTC

Updated at

2022-09-07 08:58:33 UTC

NP-MRD ID

NP0247216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r)-2-{[(4e)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1h-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol

Description

4-(Chloromethylene)-1,2,3,4-tetrahydro-8-methylquinoline-6-yl 2-O,4-O-dimethyl-beta-D-xylopyranoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 4-(Chloromethylene)-1,2,3,4-tetrahydro-8-methylquinoline-6-yl 2-O,4-O-dimethyl-beta-D-xylopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210582D          

 25 27  0  0  1  0            999 V2000
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -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  2  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
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    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  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
    0.0000   -2.4750    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
    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 Cl  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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    6.3823   -0.0424   -1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.0064   -1.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -0.4113   -0.4933 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6393   -1.6453   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.4222   -0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -0.4821   -0.2331 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4385   -0.9280    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -0.4095   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    0.6726   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    1.1681   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    2.3443   -2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    0.5616   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954   -0.5415    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -1.0255    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702   -1.1965    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685   -2.4417    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -3.1916    1.9759 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   -0.3637    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411    0.2185   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    1.0259   -0.7884 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534    0.0279    0.9084 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8137    0.9390    1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    0.4615    2.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    0.6799    0.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5536    1.3452    1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    0.6048   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680    0.2869   -2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271   -1.1012   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -0.6810    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -2.2887   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -2.2851    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    0.3951   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    1.2001   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    2.7055   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    3.1209   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    1.9733   -2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -1.8885    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745   -3.0405    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450    0.5128    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4621   -0.9293    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7424    0.8769   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0039   -0.6212   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    1.9768   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -0.8661    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    0.3199    3.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -0.4854    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    1.2444    3.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    1.3739   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    2.2462    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 20  1  0
 20 19  1  0
 19 18  1  0
 18 15  1  0
 15 16  2  0
 16 17  1  0
 15 13  1  0
 13 14  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24  3  1  0
 14  8  1  0
 13 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  1
  4 30  1  0
  4 31  1  0
  6 32  1  6
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 20 43  1  0
 19 41  1  0
 19 42  1  0
 18 39  1  0
 18 40  1  0
 16 38  1  0
 14 37  1  0
 21 44  1  1
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  6
 25 49  1  0
M  END


  Mrv1652309072210582D          

 25 27  0  0  1  0            999 V2000
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -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  2  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
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    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  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
    0.0000   -2.4750    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
    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 Cl  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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0247216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CO[C@@H](OC2=CC(C)=C3NCC\C(=C/Cl)C3=C2)[C@H](OC)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24ClNO5/c1-10-6-12(7-13-11(8-19)4-5-20-15(10)13)25-18-17(23-3)16(21)14(22-2)9-24-18/h6-8,14,16-18,20-21H,4-5,9H2,1-3H3/b11-8+/t14-,16+,17-,18+/m1/s1

> <INCHI_KEY>
YDKCHRURWAZULR-KECAABKUSA-N

> <FORMULA>
C18H24ClNO5

> <MOLECULAR_WEIGHT>
369.84

> <EXACT_MASS>
369.1343006

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.573765249569746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(4E)-4-(chloromethylidene)-8-methyl-1,2,3,4-tetrahydroquinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol

> <JCHEM_LOGP>
2.1841611839999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.98346077091243

> <JCHEM_PKA_STRONGEST_BASIC>
5.181516566244016

> <JCHEM_POLAR_SURFACE_AREA>
69.18

> <JCHEM_REFRACTIVITY>
95.99649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(4E)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1H-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   12                                                       
CONECT   21    6   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21    3   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
4-(Chloromethylene)-1,2,3,4-tetrahydro-8-methylquinoline-6-yl 2-O,4-O-dimethyl-b-D-xylopyranoside	Generator
4-(Chloromethylene)-1,2,3,4-tetrahydro-8-methylquinoline-6-yl 2-O,4-O-dimethyl-β-D-xylopyranoside	Generator

Chemical Formula

C₁₈H₂₄ClNO₅

Average Mass

369.8400 Da

Monoisotopic Mass

369.13430 Da

IUPAC Name

(2S,3R,4S,5R)-2-{[(4E)-4-(chloromethylidene)-8-methyl-1,2,3,4-tetrahydroquinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol

Traditional Name

(2S,3R,4S,5R)-2-{[(4E)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1H-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CO[C@@H](OC2=CC(C)=C3NCC\C(=C/Cl)C3=C2)[C@H](OC)[C@H]1O

InChI Identifier

InChI=1S/C18H24ClNO5/c1-10-6-12(7-13-11(8-19)4-5-20-15(10)13)25-18-17(23-3)16(21)14(22-2)9-24-18/h6-8,14,16-18,20-21H,4-5,9H2,1-3H3/b11-8+/t14-,16+,17-,18+/m1/s1

InChI Key

YDKCHRURWAZULR-KECAABKUSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
Tetrahydroquinoline
Secondary aliphatic/aromatic amine
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Oxacycle
Azacycle
Chloroalkene
Dialkyl ether
Ether
Acetal
Haloalkene
Secondary amine
Vinyl chloride
Organoheterocyclic compound
Vinyl halide
Organonitrogen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organohalogen compound
Amine
Organochloride
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	2.18	ChemAxon
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	5.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.18 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96 m³·mol⁻¹	ChemAxon
Polarizability	38.57 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	No	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

9211207

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11036033

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r)-2-{[(4e)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1h-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol (NP0247216)

MOL for NP0247216 ((2s,3r,4s,5r)-2-{[(4e)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1h-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol)

3D MOL for NP0247216 ((2s,3r,4s,5r)-2-{[(4e)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1h-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol)

3D SDF for NP0247216 ((2s,3r,4s,5r)-2-{[(4e)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1h-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol)

3D-SDF for NP0247216 ((2s,3r,4s,5r)-2-{[(4e)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1h-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol)

PDB for NP0247216 ((2s,3r,4s,5r)-2-{[(4e)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1h-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol)

3D PDB for NP0247216 ((2s,3r,4s,5r)-2-{[(4e)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1h-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol)

SMILES for NP0247216 ((2s,3r,4s,5r)-2-{[(4e)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1h-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol)

INCHI for NP0247216 ((2s,3r,4s,5r)-2-{[(4e)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1h-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol)

Structure for NP0247216 ((2s,3r,4s,5r)-2-{[(4e)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1h-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol)

3D Structure for NP0247216 ((2s,3r,4s,5r)-2-{[(4e)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1h-quinolin-6-yl]oxy}-3,5-dimethoxyoxan-4-ol)