NP-MRD: Showing NP-Card for Coniferyl ferulate (NP0137221)

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Record Information

Version

2.0

Created at

2022-05-30 16:45:39 UTC

Updated at

2022-05-30 16:45:39 UTC

NP-MRD ID

NP0137221

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coniferyl ferulate

Description

3-(4-Hydroxy-3-methoxyphenyl)prop-2-en-1-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Coniferyl ferulate is found in Angelica sinensis, Cnidium officinale, Coreopsis venusta, Levisticum officinale, Ligusticum chuanxiong, Ligusticum porteri, Ligusticum sinense and Hansenia forbesii. 3-(4-Hydroxy-3-methoxyphenyl)prop-2-en-1-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515282D          

 26 27  0  0  0  0            999 V2000
    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 O   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
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    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
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 14 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    6.7706    2.7010    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    1.3204    1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    0.4281    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.8941    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    0.0592   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    0.6569   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -0.0703   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    0.5361   -2.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    0.1657   -2.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -1.1476   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.0351   -2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -1.4971   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -0.5078   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208   -0.7680   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366   -2.0315   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -2.2205    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6412   -1.1736    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8670   -1.3469    1.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286    0.0904    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8761    1.1942    1.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3467    2.4950    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    0.2865    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -1.2809   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -1.7760    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403   -0.9416    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3325   -1.4218    1.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5436    3.3342    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775    2.9799    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    2.8486   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    1.9642   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    1.7414   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -1.1407   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    0.2503   -3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    1.6341   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -2.5412   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    0.5178   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860   -2.8994   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752   -3.2307    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3064   -2.2209    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0691    3.2811    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0202    2.6255    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4068    2.5746    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    1.2841    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -1.9867   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122   -2.8408    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949   -0.7844    1.9633 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END


  Mrv1533004171515282D          

 26 27  0  0  0  0            999 V2000
    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 O   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
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    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
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 14 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CCOC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3

> <INCHI_KEY>
PGLIMMMHQDNVRS-UHFFFAOYSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.374

> <EXACT_MASS>
356.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.996781889993095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.9272292653333327

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.226679107150074

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.61780213410274

> <JCHEM_PKA_STRONGEST_BASIC>
-4.590286378419126

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
99.64840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   14                                                       
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

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Synonyms

Value	Source
3-(4-Hydroxy-3-methoxyphenyl)prop-2-en-1-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₂₀H₂₀O₆

Average Mass

356.3740 Da

Monoisotopic Mass

356.12599 Da

IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CCOC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3

InChI Key

PGLIMMMHQDNVRS-UHFFFAOYSA-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

Species Name	Source	Reference
Angelica sinensis	LOTUS Database	35616633
Cnidium officinale	LOTUS Database	35616633
Coreopsis venusta	LOTUS Database	35616633
Levisticum officinale	LOTUS Database	35616633
Ligusticum chuanxiong	LOTUS Database	35616633
Ligusticum porteri	LOTUS Database	35616633
Ligusticum sinense	LOTUS Database	35616633
Notopterygium franchetii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	3.47	ALOGPS
logP	3.93	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.62	ChemAxon
pKa (Strongest Basic)	-4.6	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	8	ChemAxon
Refractivity	99.65 m³·mol⁻¹	ChemAxon
Polarizability	38 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

173954

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Coniferyl ferulate (NP0137221)

MOL for NP0137221 (Coniferyl ferulate)

3D MOL for NP0137221 (Coniferyl ferulate)

3D SDF for NP0137221 (Coniferyl ferulate)

3D-SDF for NP0137221 (Coniferyl ferulate)

PDB for NP0137221 (Coniferyl ferulate)

3D PDB for NP0137221 (Coniferyl ferulate)

SMILES for NP0137221 (Coniferyl ferulate)

INCHI for NP0137221 (Coniferyl ferulate)

Structure for NP0137221 (Coniferyl ferulate)

3D Structure for NP0137221 (Coniferyl ferulate)