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Showing NP-Card for p-Coumaryl alcohol (NP0002807)

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Record Information
Version1.0
Created at2020-11-23 19:40:56 UTC
Updated at2021-08-19 23:59:25 UTC
NP-MRD IDNP0002807
Secondary Accession NumbersNone
Natural Product Identification
Common Namep-Coumaryl alcohol
Provided ByBMRBBMRB logo
Description4-Coumaryl alcohol belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. 4-Coumaryl alcohol exists in all living organisms, ranging from bacteria to humans. 4-Coumaryl alcohol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. p-Coumaryl alcohol is found in Alpinia galanga, Alpinia officinarum, Cardiocrinum cordatum, Carica papaya , Ocimum sanctum , Rhodiola rosea, Taraxacum platycarpum, Wedelia prostrata and Zea mays . It was first documented in 1981 (PMID: 7284438). Based on a literature review a small amount of articles have been published on 4-Coumaryl alcohol (PMID: 17984079) (PMID: 9766858) (PMID: 12420755) (PMID: 8155695).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002807 (p-Coumaryl alcohol)


     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -5.0970    0.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    0.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841   -1.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -1.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    2.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -1.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    2.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509    2.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063   -0.5241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -2.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -2.8055    0.0000 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  2 13  1  1
  2 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D MOL for NP0002807 (p-Coumaryl alcohol)

NP0002807
     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2823    0.1060   -0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -0.4878    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -0.5170   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    0.0929    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    0.0783    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -0.5634   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -0.5304   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.1305   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    0.1377   -0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.7668    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    0.7556    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    0.8980   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -1.5341    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    0.0722    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -1.0572   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    0.6301    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -1.0976   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -1.0403   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600    0.5913   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    1.2948    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670    1.2736    1.9595 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for NP0002807 (p-Coumaryl alcohol)


     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -5.0970    0.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    0.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841   -1.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -1.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    2.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -1.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    2.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509    2.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063   -0.5241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -2.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -2.8055    0.0000 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  2 13  1  1
  2 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
> <DATABASE_ID>
NP0002807

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+

> <INCHI_KEY>
PTNLHDGQWUGONS-OWOJBTEDSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.349329356202247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.5122464003333331

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.623603279860344

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.510114196257495

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5262025042442593

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
45.1734

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paracoumaryl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002807 (p-Coumaryl alcohol)

NP0002807
     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2823    0.1060   -0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -0.4878    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -0.5170   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    0.0929    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    0.0783    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -0.5634   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -0.5304   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.1305   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    0.1377   -0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.7668    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    0.7556    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    0.8980   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -1.5341    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    0.0722    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -1.0572   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    0.6301    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -1.0976   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -1.0403   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600    0.5913   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    1.2948    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670    1.2736    1.9595 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

PDB for NP0002807 (p-Coumaryl alcohol)

HEADER    PROTEIN                                 23-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUL-20         0                                  
HETATM    1  C   UNK     0      -1.958   3.853   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.291   4.623   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.625   3.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.625   2.313   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.292   1.543   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.958   2.313   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.959   1.543   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.624   4.623   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.709   3.853   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.043   4.624   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.377   3.854   0.000  0.00  0.00           O+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for NP0002807 (p-Coumaryl alcohol)

COMPND    NP0002807
HETATM    1  O1  UNL     1       4.282   0.106  -0.718  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.522  -0.488   0.303  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.083  -0.517  -0.095  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.169   0.093   0.619  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.232   0.078   0.252  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.732  -0.563  -0.858  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.102  -0.530  -1.144  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.008   0.130  -0.350  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.349   0.138  -0.668  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.489   0.767   0.757  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.152   0.756   1.068  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.767   0.898  -1.033  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.850  -1.534   0.397  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.607   0.072   1.254  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.858  -1.057  -0.982  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.478   0.630   1.521  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.051  -1.098  -1.513  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.469  -1.040  -2.019  1.00  0.00           H  
HETATM   19  H8  UNL     1      -5.060   0.591  -0.145  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.205   1.295   1.393  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.767   1.274   1.960  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3   13   14
CONECT    3    4    4   15
CONECT    4    5   16
CONECT    5    6    6   11
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   10
CONECT    9   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for NP0002807 (p-Coumaryl alcohol)

OC\C=C\C1=CC=C(O)C=C1
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INCHI for NP0002807 (p-Coumaryl alcohol)

InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
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Synonyms
ValueSource
(e)-4-Coumaroyl alcoholChEBI
4-Hydroxycinnamyl alcoholChEBI
p-Coumaryl alcoholChEBI
(E)-4-Coumaryl alcoholChEBI, HMDB
3-(4-Hydroxyphenyl)-1-propaneHMDB
3-OHPPHMDB
4-CoumarinolHMDB
4-Hydroxy-2H-1-benzopyran-2-oneHMDB
4-Hydroxy-2H-chromen-2-oneHMDB
4-HydroxycoumarinHMDB
4-HydroxycoumarineHMDB
BenzotetronateHMDB
Benzotetronic acidHMDB
Hydroxy coumarinHMDB
trans-3-(4'-Hydroxyphenyl)-2-propenoic acidMeSH, HMDB
trans-HPPAMeSH, HMDB
p-Hydroxycinnamic acidMeSH, HMDB
Para-coumaric acidMeSH, HMDB
4-Coumaric acid, (E)-isomerMeSH, HMDB
4-Hydroxycinnamic acidMeSH, HMDB
p-Coumaric acidMeSH, HMDB
4-Coumaric acidMeSH, HMDB
(E)-p-Coumaryl alcoholHMDB
3-(p-Hydroxyphenyl)-2-propen-1-olHMDB
4-(3-Hydroxy-1-propen-1-yl)phenolHMDB
4-Coumaryl alcoholHMDB
4-Hydroxycinnamic alcoholHMDB
4-[(1E)-3-Hydroxy-1-propenyl]phenolHMDB
Paracoumaryl alcoholHMDB
p-Coumaric alcoholHMDB
p-Cumaric alcoholHMDB
p-Hydroxycinnamic alcoholHMDB
p-Hydroxycinnamyl alcoholHMDB
trans-p-Coumaryl alcoholHMDB
Chemical FormulaC9H10O2
Average Mass150.1745 Da
Monoisotopic Mass150.06808 Da
IUPAC Name4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol
Traditional Nameparacoumaryl alcohol
CAS Registry NumberNot Available
SMILES
OC\C=C\C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
InChI KeyPTNLHDGQWUGONS-OWOJBTEDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, DMSO, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Alpinia galangaLOTUS Database
Alpinia officinarumLOTUS Database
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Arabidopsis thalianaKNApSAcK Database
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
Cardiocrinum cordatumLOTUS Database
Carica papayaKNApSAcK Database
Carica papaya L.Plant
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Ilex paraguariensisKNApSAcK Database
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Medicago sativaKNApSAcK Database
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
Ocimum basilicumKNApSAcK Database
Ocimum sanctumKNApSAcK Database
Ocimum tenuiflorumPlant
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Pinus spp.KNApSAcK Database
Populus spp.KNApSAcK Database
Populus trichocarpaKNApSAcK Database
Rhodiola roseaLOTUS Database
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Taraxacum platycarpumLOTUS Database
Wedelia prostrataLOTUS Database
Zea maysKNApSAcK Database
Zea mays L.Plant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamyl alcohols
Sub ClassNot Available
Direct ParentCinnamyl alcohols
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility63930 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.55ALOGPS
logP1.51ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.51ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.17 m³·mol⁻¹ChemAxon
Polarizability16.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0003654
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030494
KNApSAcK IDC00000613
Chemspider ID4444166
KEGG Compound IDC02646
BioCyc IDCOUMARYL-ALCOHOL
BiGG ID2299830
Wikipedia LinkParacoumaryl_alcohol
METLIN ID6971
PubChem Compound5280535
PDB IDNot Available
ChEBI ID64555
Good Scents IDNot Available
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Janssen LH, Van Wilgenburg MT, Wilting J: Human serum albumin as an allosteric two-state protein. Evidence from effects of calcium and warfarin on proton binding behaviour. Biochim Biophys Acta. 1981 Jul 28;669(2):244-50. doi: 10.1016/0005-2795(81)90247-6. [PubMed:7284438 ]
  3. Maurer HH, Arlt JW: Detection of 4-hydroxycoumarin anticoagulants and their metabolites in urine as part of a systematic toxicological analysis procedure for acidic drugs and poisons by gas chromatography-mass spectrometry after extractive methylation. J Chromatogr B Biomed Sci Appl. 1998 Sep 4;714(2):181-95. doi: 10.1016/s0378-4347(98)00243-6. [PubMed:9766858 ]
  4. LE Lain R, Barrell KJ, Saeed GS, Nicholls PJ, Simons C, Kirby A, Smith HJ: Some coumarins and triphenylethene derivatives as inhibitors of human testes microsomal 17beta-hydroxysteroid dehydrogenase (17beta-HSD type 3): further studies with tamoxifen on the rat testes microsomal enzyme. J Enzyme Inhib Med Chem. 2002 Apr;17(2):93-100. doi: 10.1080/14756360290026441. [PubMed:12420755 ]
  5. Vorum H, Fisker K, Brodersen R: High-affinity binding of two molecules of warfarin and phenprocoumon to human serum albumin. Biochim Biophys Acta. 1994 Apr 13;1205(2):178-82. doi: 10.1016/0167-4838(94)90231-3. [PubMed:8155695 ]