NP-MRD: Showing NP-Card for Methylmelicopol (NP0073913)

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Record Information

Version

2.0

Created at

2022-04-28 19:07:37 UTC

Updated at

2022-04-28 19:07:37 UTC

NP-MRD ID

NP0073913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methylmelicopol

Description

Methylmelicopol belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Methylmelicopol is found in Melicope broadbentiana. Based on a literature review very few articles have been published on Methylmelicopol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221072D          

 26 26  0  0  0  0            999 V2000
    0.7145    1.2375    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
    1.4289   -0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
    2.1434   -0.4125    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
  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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
    0.2343    3.9051    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    3.1968    0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    1.8066    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    1.2690    0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    1.0765    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    1.7794    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    3.1658    0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    1.0907    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112   -0.2840    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7931   -1.0102    0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049   -0.3029    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.9539    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525   -2.4272    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837   -2.8875    0.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -0.2892    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -0.9530    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.3276   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -2.0431   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -1.6941   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -0.4806   -1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -2.5153   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -1.8243    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928   -0.6636   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217    0.5770   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    0.8937    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    1.6715   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    3.4068   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    4.8756   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    4.1855    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276    3.6750    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557    1.6058    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466    0.4670   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188    0.2679    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8701   -1.0054    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -2.9397    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   -2.8082   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -3.6920    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -2.1166   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -0.5124   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -2.9532   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    0.4368   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -0.5597   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.4073   -2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -3.4551   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -2.8644   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -1.5177    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -2.5809    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371   -0.9103   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    1.9208    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.7073    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    0.2229    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    2.5947   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369    1.2946   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    1.8865   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 15 12  1  0
 12 13  1  0
 13 14  1  0
 12  9  2  0
  9 10  1  0
 10 11  1  0
  9  8  1  0
  8  6  2  0
  6  7  1  0
  6  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
  8 31  1  0
  7 30  1  0
M  END


  Mrv1652304282221072D          

 26 26  0  0  0  0            999 V2000
    0.7145    1.2375    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
    1.4289   -0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
    2.1434   -0.4125    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
  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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(OC\C=C(/C)CCC=C(C)C)C(CO)=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-13(2)7-6-8-14(3)9-10-26-19-15(12-21)17(24-4)11-16(22)18(19)20(23)25-5/h7,9,11,21-22H,6,8,10,12H2,1-5H3/b14-9+

> <INCHI_KEY>
VCIDBPJGNGIQDM-NTEUORMPSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.438

> <EXACT_MASS>
364.188588622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.32953450015733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-hydroxy-3-(hydroxymethyl)-4-methoxybenzoate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
4.261425524333334

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.372291305146238

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.640240092208504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.158990097214847

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
102.72729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-hydroxy-3-(hydroxymethyl)-4-methoxybenzoate

> <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   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
CONECT    1    2    6   25                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15                                                            
CONECT   23    2   24                                                       
CONECT   24   23                                                            
CONECT   25    1   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₆

Average Mass

364.4380 Da

Monoisotopic Mass

364.18859 Da

IUPAC Name

methyl 2-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-hydroxy-3-(hydroxymethyl)-4-methoxybenzoate

Traditional Name

methyl 2-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-hydroxy-3-(hydroxymethyl)-4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(OC\C=C(/C)CCC=C(C)C)C(CO)=C(OC)C=C1O

InChI Identifier

InChI=1S/C20H28O6/c1-13(2)7-6-8-14(3)9-10-26-19-15(12-21)17(24-4)11-16(22)18(19)20(23)25-5/h7,9,11,21-22H,6,8,10,12H2,1-5H3/b14-9+

InChI Key

VCIDBPJGNGIQDM-NTEUORMPSA-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
Melicope broadbentiana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

O-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Aromatic monoterpenoid
Benzoate ester
Methoxyphenol
Monocyclic monoterpenoid
Monoterpenoid
Salicylic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Benzyl alcohol
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Methyl ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.18	ALOGPS
logP	4.26	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.64	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	102.73 m³·mol⁻¹	ChemAxon
Polarizability	40.33 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

C00034603

Chemspider ID

109121577

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90473043

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Methylmelicopol (NP0073913)

MOL for NP0073913 (Methylmelicopol)

3D MOL for NP0073913 (Methylmelicopol)

3D SDF for NP0073913 (Methylmelicopol)

3D-SDF for NP0073913 (Methylmelicopol)

PDB for NP0073913 (Methylmelicopol)

3D PDB for NP0073913 (Methylmelicopol)

SMILES for NP0073913 (Methylmelicopol)

INCHI for NP0073913 (Methylmelicopol)

Structure for NP0073913 (Methylmelicopol)

3D Structure for NP0073913 (Methylmelicopol)