Acetosyringone
PubChem CID: 17198
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| Compound Synonyms | Acetosyringone, 2478-38-8, 3',5'-Dimethoxy-4'-hydroxyacetophenone, 1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanone, 4'-HYDROXY-3',5'-DIMETHOXYACETOPHENONE, Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)-, Acetosyringenin, 3,5-Dimethoxy-4-hydroxyacetophenone, Acetosyringon, 1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one, Acetophenone, 4'-hydroxy-3',5'-dimethoxy-, MFCD00008748, CCRIS 7286, 4-hydroxy-3,5-dimethoxyacetophenone, EINECS 219-610-5, 4-Hydroksy-3',5'-dwumetoksyacetofenon, BRN 1966119, CHEBI:2404, Acetophenone, 3,5-dimethoxy-4-hydroxy-, 4-Hydroksy-3',5'-dwumetoksyacetofenon [Polish], 866P45Y84S, DTXSID2062454, 4-Hydroxy-3,5-dimethoxyacetophennone, 4-acetylsyringol, UNII-866P45Y84S, Spectrum_001915, SpecPlus_000955, Spectrum2_000429, Spectrum3_001115, Spectrum4_001953, Spectrum5_000695, bmse000576, bmse010032, 1-(4-Hydroxy-3,5-dimethoxy-phenyl)-ethanone, SCHEMBL15511, BSPBio_002850, KBioGR_002389, KBioSS_002457, SPECTRUM300610, MLS002207209, DivK1c_007051, 4-acetyl-2,6-dimethoxyphenol, SPBio_000418, CHEMBL224146, DTXCID1037147, KBio1_001995, KBio2_002450, KBio2_005018, KBio2_007586, KBio3_002070, Phenol, 4-acetyl-2,6-dimethoxy, 4Hydroksy3',5'dwumetoksyacetofenon, 3',5'Dimethoxy4'hydroxyacetophenone, 4'Hydroxy3',5'dimethoxyacetophenone, BBL101364, CCG-39967, s4955, STL555160, 1(4Hydroxy3,5dimethoxyphenyl)ethanone, AKOS005258861, 3',5-Dimethoxy-4'-hydroxyacetophenone, Acetophenone, 4'hydroxy3',5'dimethoxy, CS-W010600, FD16078, HY-W009884, SDCCGMLS-0066948.P001, Ethanone, 1(4hydroxy3,5dimethoxyphenyl), NCGC00095819-01, NCGC00095819-02, 3', 5'-dimethoxy-4'-hydroxyacetophenone, MS-20205, SMR000112388, SY049152, DB-022069, D2666, NS00010763, 1-(3,5-dimethoxy-4-oxidanyl-phenyl)ethanone, 3',5'-Dimethoxy-4'-hydroxyacetophenone, 97%, 4'-Hydroxy-3',5'-dimethoxyacetophenone, 97%, Acetophenone, 4'hydroxy3',5'dimethoxy (8CI), EN300-112111, F20446, 3',5'-DIMETHOXY-4'-HYDROXY-ACETOPHENONE, A817490, Acetophenone, 4'-hydroxy-3',5'-dimethoxy-(8CI), Q906309, SR-05000002436, A1-00327, SR-05000002436-1, Acetosyringone, 4'-Hydroxy-3',5'-dimethoxyacetophenone, BRD-K66643401-001-02-4, BRD-K66643401-001-04-0, Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)-(9CI), Z1255450019, 219-610-5, 3 inverted exclamation marka,5 inverted exclamation marka-Dimethoxy-4 inverted exclamation marka-hydroxyacetophenone, 4 inverted exclamation mark -Hydroxy-3 inverted exclamation mark ,5 inverted exclamation mark -dimethoxyacetophenone, InChI=1/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccccc6O))OC))))C=O)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, O75496, O94925, Q9Y6L6, Q9NPD5 |
| Iupac Name | 1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT483 |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJOBTAOGJIWAGB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.003 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.295 |
| Synonyms | acetosyringone |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Acetosyringone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.307895257142857 |
| Inchi | InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 |
| Smiles | CC(=O)C1=CC(=C(C(=C1)OC)O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Acuminata (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Reference:ISBN:9788172362300 - 4. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Vincetoxicum Pycnostelma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all