Np mrd loader

Showing NP-Card for Acetosyringone (NP0002800)

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Record Information
Version1.0
Created at2020-11-23 19:40:45 UTC
Updated at2024-04-19 09:50:48 UTC
NP-MRD IDNP0002800
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcetosyringone
Provided ByBMRBBMRB logo
Description Acetosyringone is found in Justicia adhatoda, Agrobacterium rhizogenes, Atropa belladonna, Hyoscyamus albus and Polyporus umbellatus. It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on Acetosyringone (PMID: 24445177) (PMID: 34607236) (PMID: 34576817) (PMID: 34514230).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002800 (Acetosyringone)


     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.7500   -3.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -4.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -3.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    0.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    2.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.1991    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  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  1
  1 16  1  0
  1 17  1  0
  4 18  1  0
  7 19  1  6
  7 20  1  0
  7 21  1  0
  9 22  1  0
 12 23  1  1
 12 24  1  0
 12 25  1  0
 14 26  1  0
M  END
Download

3D MOL for NP0002800 (Acetosyringone)

NP0002800
     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.2563    3.2120    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    2.9573    0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    1.6669    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    0.6064    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -0.6837    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -1.8129   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -3.2089   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386   -1.5830   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956   -0.8655    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    0.1933    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.0229    0.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -1.2407    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    1.4911    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    2.5588    0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    2.7925   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    2.7295    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    4.3014    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    0.7306    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782   -3.3062   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924   -3.7889   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -3.6705    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -1.8684   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -1.8491    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -1.0823    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.7858   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    3.4833    0.3894 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  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
 12 23  1  0
 12 24  1  0
 12 25  1  0
 14 26  1  0
M  END
Download

3D SDF for NP0002800 (Acetosyringone)


     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.7500   -3.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -4.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -3.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    0.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    2.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.1991    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  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  1
  1 16  1  0
  1 17  1  0
  4 18  1  0
  7 19  1  6
  7 20  1  0
  7 21  1  0
  9 22  1  0
 12 23  1  1
 12 24  1  0
 12 25  1  0
 14 26  1  0
M  END
> <DATABASE_ID>
NP0002800

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3

> <INCHI_KEY>
OJOBTAOGJIWAGB-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.86731506957625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
0.9119854816666666

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.41433805574086

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.712027258898111

> <JCHEM_PKA_STRONGEST_BASIC>
-4.608511486793039

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
51.368100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetosyringone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002800 (Acetosyringone)

NP0002800
     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.2563    3.2120    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    2.9573    0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    1.6669    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    0.6064    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -0.6837    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -1.8129   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -3.2089   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386   -1.5830   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956   -0.8655    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    0.1933    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.0229    0.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -1.2407    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    1.4911    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    2.5588    0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    2.7925   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    2.7295    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    4.3014    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    0.7306    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782   -3.3062   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924   -3.7889   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -3.6705    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -1.8684   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -1.8491    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -1.0823    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.7858   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    3.4833    0.3894 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  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
 12 23  1  0
 12 24  1  0
 12 25  1  0
 14 26  1  0
M  END
Download

PDB for NP0002800 (Acetosyringone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10    3                                                       
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for NP0002800 (Acetosyringone)

COMPND    NP0002800
HETATM    1  C1  UNL     1      -2.256   3.212   0.281  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.848   2.957   0.296  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.362   1.667   0.213  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.249   0.606   0.115  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.771  -0.684   0.033  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.703  -1.813  -0.071  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.245  -3.209  -0.162  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.939  -1.583  -0.084  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.596  -0.866   0.052  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.480   0.193   0.150  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.861   0.023   0.170  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.481  -1.241   0.093  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.009   1.491   0.233  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.902   2.559   0.332  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.687   2.792  -0.656  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.655   2.729   1.195  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.424   4.301   0.382  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.324   0.731   0.099  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.278  -3.306  -0.695  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.992  -3.789  -0.729  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.099  -3.670   0.853  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.997  -1.868  -0.011  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.201  -1.849   0.984  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.574  -1.082   0.148  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.237  -1.786  -0.828  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.494   3.483   0.389  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   18
CONECT    5    6    9    9
CONECT    6    7    8    8
CONECT    7   19   20   21
CONECT    9   10   22
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   23   24   25
CONECT   13   14
CONECT   14   26
END
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SMILES for NP0002800 (Acetosyringone)

COC1=CC(=CC(OC)=C1O)C(C)=O
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INCHI for NP0002800 (Acetosyringone)

InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
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Synonyms
ValueSource
4'-Hydroxy-3',5'-dimethoxyacetophenoneChEBI
4-Hydroxy-3,5-dimethoxyacetophenoneChEBI
AcetosyringeninMeSH
Chemical FormulaC10H12O4
Average Mass196.1999 Da
Monoisotopic Mass196.07356 Da
IUPAC Name1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one
Traditional Nameacetosyringone
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(OC)=C1O)C(C)=O
InChI Identifier
InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
InChI KeyOJOBTAOGJIWAGB-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduNot AvailableNot Available2023-08-14View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduNot AvailableNot Available2023-08-14View Spectrum
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
Adhatoda vasicaLOTUS Database
Agrobacterium rhizogenesLOTUS Database
Atropa belladonnaLOTUS Database
Bulbine narcissifoliaKNApSAcK Database
Hyoscyamus albusLOTUS Database
Nicotiana tabacumKNApSAcK Database
Polyporus umbellatusLOTUS Database
Posidonia oceanicaKNApSAcK Database
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Acetophenone
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Aryl alkyl ketone
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point119.00 to 122.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point370.00 to 371.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility8715 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.699 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP1.67ALOGPS
logP0.91ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)7.71ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.37 m³·mol⁻¹ChemAxon
Polarizability19.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00002686
Chemspider ID16280
KEGG Compound IDC10664
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcetosyringone
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID2404
Good Scents IDrw1181431
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. Negrel J, Javelle F, Wipf D: Detection of an O-methyltransferase synthesising acetosyringone in methyl jasmonate-treated tobacco cell-suspensions cultures. Phytochemistry. 2014 Mar;99:52-60. doi: 10.1016/j.phytochem.2013.12.013. Epub 2014 Jan 17. [PubMed:24445177 ]
  3. Chauhan A, Modgil M, Rajam MV: Establishment of Agrobacterium tumefaciens - mediated genetic transformation of apple pathogen Marssonina coronaria using marker genes under the control of CaMV 35S promoter. Microbiol Res. 2021 Sep 24;253:126878. doi: 10.1016/j.micres.2021.126878. [PubMed:34607236 ]
  4. Ye J, Gao M, Zhou Q, Wang H, Xu N, Guo M: The Only Chemoreceptor Encoded by che Operon Affects the Chemotactic Response of Agrobacterium to Various Chemoeffectors. Microorganisms. 2021 Sep 10;9(9). pii: microorganisms9091923. doi: 10.3390/microorganisms9091923. [PubMed:34576817 ]
  5. Chen X, Ouyang X, Li J, Zhao YL: Natural Syringyl Mediators Accelerate Laccase-Catalyzed beta-O-4 Cleavage and Calpha-Oxidation of a Guaiacyl Model Substrate via an Aggregation Mechanism. ACS Omega. 2021 Aug 4;6(35):22578-22588. doi: 10.1021/acsomega.1c02501. eCollection 2021 Sep 7. [PubMed:34514230 ]