NP-MRD: Showing NP-Card for methyl multijuguinate (NP0036585)

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Record Information

Version

2.0

Created at

2021-06-20 19:43:11 UTC

Updated at

2021-06-30 00:08:19 UTC

NP-MRD ID

NP0036585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl multijuguinate

Provided By

JEOL Database JEOL Logo

Description

Methyl multijuguinate belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. methyl multijuguinate is found in Senna multijuga. methyl multijuguinate was first documented in 2012 (PMID: 22970846). Based on a literature review very few articles have been published on methyl multijuguinate (PMID: 22304303).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121433D          

 30 30  0  0  0  0            999 V2000
    1.6630   -2.9611   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -3.4051   -0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -2.8194    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -2.0461    0.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -3.3214   -0.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9579   -2.2906    0.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3352   -1.2857   -0.7426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1877   -0.4289   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    0.6779   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.4112   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.0155   -2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    1.7039   -2.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -0.1020   -2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -0.5706   -4.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.8261   -2.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.8746   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -3.4276   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -3.2729    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -4.2130    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -3.6288   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.7589    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -2.8320    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.6365   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -1.8245   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    0.9578    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    2.2698   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.4310   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -1.4522   -4.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.2146   -4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -0.8434   -3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  8  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
  5  3  1  0  0  0  0
 13 15  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
  3  4  2  0  0  0  0
 11 13  2  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2  1  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.6630   -2.9611   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -3.4051   -0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -2.8194    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -2.0461    0.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -3.3214   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -2.2906    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -1.2857   -0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -0.4289   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    0.6779   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.4112   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.0155   -2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    1.7039   -2.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -0.1020   -2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -0.5706   -4.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.8261   -2.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.8746   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -3.4276   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -3.2729    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -4.2130    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -3.6288   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.7589    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -2.8320    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.6365   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -1.8245   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    0.9578    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    2.2698   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.4310   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -1.4522   -4.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.2146   -4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -0.8434   -3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  8  2  0
  7  6  1  0
  6  5  1  0
  8  9  1  0
  5  3  1  0
 13 15  1  0
 11 12  1  0
  9 10  2  0
 13 14  1  0
 10 11  1  0
  3  4  2  0
 11 13  2  0
  3  2  1  0
  8  7  1  0
  2  1  1  0
  9 25  1  0
 10 26  1  0
  7 23  1  0
  7 24  1  0
  6 21  1  0
  6 22  1  0
  5 19  1  0
  5 20  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  END


  Mrv1652306202121433D          

 30 30  0  0  0  0            999 V2000
    1.6630   -2.9611   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -3.4051   -0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -2.8194    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -2.0461    0.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -3.3214   -0.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9579   -2.2906    0.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3352   -1.2857   -0.7426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1877   -0.4289   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    0.6779   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.4112   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.0155   -2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    1.7039   -2.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -0.1020   -2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -0.5706   -4.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.8261   -2.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.8746   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -3.4276   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -3.2729    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -4.2130    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -3.6288   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.7589    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -2.8320    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.6365   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -1.8245   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    0.9578    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    2.2698   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.4310   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -1.4522   -4.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.2146   -4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -0.8434   -3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  8  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
  5  3  1  0  0  0  0
 13 15  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
  3  4  2  0  0  0  0
 11 13  2  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2  1  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3/c1-8-10(13)7-6-9(12-8)4-3-5-11(14)15-2/h6-7,13H,3-5H2,1-2H3

> <INCHI_KEY>
GCAMBACYWCGZAG-UHFFFAOYSA-N

> <FORMULA>
C11H15NO3

> <MOLECULAR_WEIGHT>
209.245

> <EXACT_MASS>
209.105193347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.55942405307825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-(5-hydroxy-6-methylpyridin-2-yl)butanoate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.130073873333333

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.137785004995733

> <JCHEM_PKA_STRONGEST_BASIC>
5.5886893008049

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
55.3284

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-(5-hydroxy-6-methylpyridin-2-yl)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.6630   -2.9611   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -3.4051   -0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -2.8194    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -2.0461    0.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -3.3214   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -2.2906    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -1.2857   -0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -0.4289   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    0.6779   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.4112   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.0155   -2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    1.7039   -2.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -0.1020   -2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -0.5706   -4.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.8261   -2.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.8746   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -3.4276   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -3.2729    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -4.2130    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -3.6288   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.7589    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -2.8320    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.6365   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -1.8245   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    0.9578    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    2.2698   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.4310   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -1.4522   -4.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.2146   -4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -0.8434   -3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  8  2  0
  7  6  1  0
  6  5  1  0
  8  9  1  0
  5  3  1  0
 13 15  1  0
 11 12  1  0
  9 10  2  0
 13 14  1  0
 10 11  1  0
  3  4  2  0
 11 13  2  0
  3  2  1  0
  8  7  1  0
  2  1  1  0
  9 25  1  0
 10 26  1  0
  7 23  1  0
  7 24  1  0
  6 21  1  0
  6 22  1  0
  5 19  1  0
  5 20  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.663  -2.961  -0.831  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.308  -3.405  -0.872  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.493  -2.819   0.062  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.112  -2.046   0.932  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.912  -3.321  -0.084  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.958  -2.291   0.353  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.335  -1.286  -0.743  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.188  -0.429  -1.205  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.781   0.678  -0.467  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.681   1.411  -0.904  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.023   1.016  -2.062  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.064   1.704  -2.515  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.484  -0.102  -2.753  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.202  -0.571  -4.002  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.554  -0.826  -2.334  0.00  0.00           N+0
HETATM   16  H   UNK     0       1.720  -1.875  -0.951  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.198  -3.428  -1.663  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.137  -3.273   0.105  0.00  0.00           H+0
HETATM   19  H   UNK     0      -1.992  -4.213   0.549  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.096  -3.629  -1.119  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.629  -1.759   1.254  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.872  -2.832   0.628  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.141  -0.637  -0.378  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.750  -1.825  -1.604  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.297   0.958   0.446  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.352   2.270  -0.329  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.251   2.431  -1.899  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.300  -1.452  -4.413  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.185   0.215  -4.764  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.240  -0.843  -3.785  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3   19   20                                             
CONECT    6    7    5   21   22                                             
CONECT    7    6    8   23   24                                             
CONECT    8   15    9    7                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11   26                                                  
CONECT   11   12   10   13                                                  
CONECT   12   11   27                                                       
CONECT   13   15   14   11                                                  
CONECT   14   13   28   29   30                                             
CONECT   15    8   13                                                       
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   12                                                            
CONECT   28   14                                                            
CONECT   29   14                                                            
CONECT   30   14                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

RDKit          3D

30 30  0  0  0  0  0  0  0  0999 V2000
    1.6630   -2.9611   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -3.4051   -0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -2.8194    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -2.0461    0.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -3.3214   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -2.2906    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -1.2857   -0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -0.4289   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    0.6779   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.4112   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.0155   -2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    1.7039   -2.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -0.1020   -2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -0.5706   -4.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.8261   -2.3343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.8746   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -3.4276   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -3.2729    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -4.2130    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -3.6288   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.7589    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -2.8320    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.6365   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -1.8245   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    0.9578    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    2.2698   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.4310   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -1.4522   -4.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.2146   -4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -0.8434   -3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  8  2  0
  7  6  1  0
  6  5  1  0
  8  9  1  0
  5  3  1  0
 13 15  1  0
 11 12  1  0
  9 10  2  0
 13 14  1  0
 10 11  1  0
  3  4  2  0
 11 13  2  0
  3  2  1  0
  8  7  1  0
  2  1  1  0
  9 25  1  0
 10 26  1  0
  7 23  1  0
  7 24  1  0
  6 21  1  0
  6 22  1  0
  5 19  1  0
  5 20  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl multijuguinic acid	Generator

Chemical Formula

C₁₁H₁₅NO₃

Average Mass

209.2450 Da

Monoisotopic Mass

209.10519 Da

IUPAC Name

methyl 4-(5-hydroxy-6-methylpyridin-2-yl)butanoate

Traditional Name

methyl 4-(5-hydroxy-6-methylpyridin-2-yl)butanoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(N=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C11H15NO3/c1-8-10(13)7-6-9(12-8)4-3-5-11(14)15-2/h6-7,13H,3-5H2,1-2H3

InChI Key

GCAMBACYWCGZAG-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Senna multijuga	JEOL database	Francisco, W., et al, J. Nat. Prod. 75, 408 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Methylpyridines

Direct Parent

Methylpyridines

Alternative Parents

Substituents

Fatty acid ester
Fatty acid methyl ester
Hydroxypyridine
Methylpyridine
Fatty acyl
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
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	1.87	ALOGPS
logP	1.13	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	5.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.33 m³·mol⁻¹	ChemAxon
Polarizability	21.56 Å³	ChemAxon
Number of Rings	1	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

28530194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57379201

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jouanno LA, Sabot C, Renard PY: Expeditious microwave-assisted synthesis of 5-alkoxyoxazoles from alpha-triflyloxy esters and nitriles. J Org Chem. 2012 Oct 5;77(19):8549-55. doi: 10.1021/jo301527t. Epub 2012 Sep 25. [PubMed:22970846 ]
Francisco W, Pivatto M, Danuello A, Regasini LO, Baccini LR, Young MC, Lopes NP, Lopes JL, Bolzani VS: Pyridine alkaloids from Senna multijuga as acetylcholinesterase inhibitors. J Nat Prod. 2012 Mar 23;75(3):408-13. doi: 10.1021/np200814j. Epub 2012 Feb 3. [PubMed:22304303 ]
Francisco, W., et al. (2012). Francisco, W., et al, J. Nat. Prod. 75, 408 (2012). J. Nat. Prod..

Showing NP-Card for methyl multijuguinate (NP0036585)

MOL for NP0036585 (methyl multijuguinate)

3D MOL for NP0036585 (methyl multijuguinate)

3D SDF for NP0036585 (methyl multijuguinate)

3D-SDF for NP0036585 (methyl multijuguinate)

PDB for NP0036585 (methyl multijuguinate)

3D PDB for NP0036585 (methyl multijuguinate)

SMILES for NP0036585 (methyl multijuguinate)

INCHI for NP0036585 (methyl multijuguinate)

Structure for NP0036585 (methyl multijuguinate)

3D Structure for NP0036585 (methyl multijuguinate)