2',6'-Dihydroxy-4'-methoxyacetophenone
PubChem CID: 24135
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| Compound Synonyms | 7507-89-3, 2',6'-Dihydroxy-4'-methoxyacetophenone, 1-(2,6-DIHYDROXY-4-METHOXYPHENYL)ETHANONE, 4-O-Methylphloracetophenone, 2,6-Dihydroxy-4-methoxyacetophenone, Ethanone, 1-(2,6-dihydroxy-4-methoxyphenyl)-, Acetophenone, 2',6'-dihydroxy-4'-methoxy-, 4-O-Methylphloroacetophenone, 1-(2,6-dihydroxy-4-methoxyphenyl)ethan-1-one, 82H3LB8M6Q, MFCD00017518, NSC 401443, NSC-401443, UNII-82H3LB8M6Q, CHEMBL490514, DTXSID80226044, Acetophenone, 2',6'-dihydroxy-4'-methoxy- (8CI), NSC401443, Ethanone, 1-(2,6-hydroxy-4-methoxyphenyl), Desaspidinol-A, 2',6'-Dihydroxy-4'methoxyacetophenone, 2-acetyl-5-methoxyresorcinol, SCHEMBL2811810, CHEBI:28758, DTXCID80148535, HY-N9695, BDBM50071808, AKOS006230320, Acetophenone,6'-dihydroxy-4'-methoxy-, CCG-214359, Ethanone,6-dihydroxy-4-methoxyphenyl)-, 2 inverted exclamation mark ,6 inverted exclamation mark -Dihydroxy-4 inverted exclamation mark -methoxyacetophenone, FD158044, NCI60_003771, PD000918, SY288282, DB-020212, 1-(2,6-dihydroxy-4-methoxy-phenyl)ethanone, CS-0203540, Acetophenone, 2',6'-dihydroxy-4'-methoxy-(8CI), SR-05000002418, SR-05000002418-1, Ethanone, 1-(2,6-dihydroxy-4-methoxyphenyl)- (9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | COcccO)ccc6)O))C=O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from the bark of Prunus domestica (plum). 2',6'-Dihydroxy-4'-methoxyacetophenone is found in sweet orange, fruits, and european plum. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q13118 |
| Iupac Name | 1-(2,6-dihydroxy-4-methoxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT4441 |
| Xlogp | 1.4 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKSGTWUNURZTKD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.957 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.684 |
| Synonyms | 1-(2,6-Dihydroxy-4-methoxyphenyl)ethanone, 2,6-Dihydroxy-4-methoxyacetophenone, 2',6'-Dihydroxy-4'-methoxyacetophenone, 4-O-Methylphloracetophenone, Acetophenone, 2',6'-dihydroxy-4'-methoxy- (8CI), Ethanone, 1-(2,6-dihydroxy-4-methoxyphenyl)- (9CI), Acetophenone, 2',6'-dihydroxy-4'-methoxy- (8ci), Ethanone, 1-(2,6-dihydroxy-4-methoxyphenyl)- (9ci), 2,6-dihydroxy-4-methoxyacetophenone, 4-me ether-2,4,6-trihydroxyacetophenone |
| Substituent Name | Acylphloroglucinol derivative, Methoxyphenol, Acetophenone, Methoxybenzene, Aryl alkyl ketone, Aryl ketone, Resorcinol, Phenol ether, Benzoyl, Anisole, Alkyl aryl ether, Vinylogous acid, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 2',6'-Dihydroxy-4'-methoxyacetophenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 182.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.073623461538461 |
| Inchi | InChI=1S/C9H10O4/c1-5(10)9-7(11)3-6(13-2)4-8(9)12/h3-4,11-12H,1-2H3 |
| Smiles | CC(=O)C1=C(C=C(C=C1O)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Kalmia Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phlegmariurus Fordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Reference:ISBN:9788185042114