Compound: Xanthoxylin
SMILES: O=C(c1c(OC)cc(OC)cc1O)C
InChIKey: FBUBVLUPUDBFME-UHFFFAOYSA-N
Synonyms: Xanthoxylin, 90-24-4, Xanthoxyline, 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone, 2-Hydroxy-4,6-dimethoxyacetophenone, 2,4-Di-O-methylphloroacetophenone, Phloroacetophenone 2,4-dimethyl ether, Ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-, Z8RSY5TZPA, NSC-17392, DTXSID10237981, RefChem:195188, DTXCID60160472, 201-978-3, 2'-Hydroxy-4',6'-dimethoxyacetophenone, Brevifolin, 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one, Brevifolin (Zanthoxylum), 4',6'-dimethoxy-2'-hydroxyacetophenone, MFCD00017243, Phloracetophenone dimethyl ether, Brevifolin (VAN), 4,6-Dimethoxy-2-hydroxyacetophenone, 1-Acetyl-2-hydroxy-4,6-dimethoxybenzene, Acetophenone der., 2-Acetyl-3,5-dimethoxyphenol, NSC 17392, Acetophenone, 2'-hydroxy-4',6'-dimethoxy-, 2-Hydroxyl-4,6-dimethoxy-acetophenone, 1-(2-Hydroxy-4,6-dimethylphenyl)-ethanone, Ethanone,1-(2-hydroxy-4,6-dimethoxyphenyl)-, UNII-Z8RSY5TZPA, 1-(2-hydroxy-4,6-dimethoxy-phenyl)ethanone, 6-Methoxypaeonol, EINECS 201-978-3, Spectrum_000577, SpecPlus_000713, AI3-26010, XANTHOXYLIN [MI], Spectrum2_000463, Spectrum3_000181, Spectrum4_001499, Spectrum5_000237, Acetophenone,6'-dimethoxy-, SCHEMBL44708, BSPBio_001701, KBioGR_002137, KBioSS_001057, SPECTRUM200441, MLS002207182, DivK1c_006809, XANTHOXYLINE [WHO-DD], SPBio_000566, CHEMBL450288, orb1304775, SCHEMBL29349586, CHEBI:10070, KBio1_001753, KBio2_001057, KBio2_003625, KBio2_006193, KBio3_001201, HY-N1063, NSC17392, CCG-38702, EBC-47302, s4781, SBB071509, 2-Hydroxy-4, 6-dimethoxyacetophenone, 4, 6-Dimethoxy-2-hydroxyacetophenone, AKOS015856339, FH54275, SDCCGMLS-0066937.P001, 2'-hyroxy-4',6'-dimethoxyacetophenone, PHLOROACETOPHENONE DIMETHYL ETHER, NCGC00095824-01, NCGC00095824-02, NCGC00095824-03, AC-35124, AS-40799, SMR001306755, ST098711, SY048579, 2'-Hydroxy-4',6'-dimethoxy-Acetophenone, (2-hydroxy-4,6-dimethoxy-phenyl)-ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-ethanone, CS-0016347, D2683, NS00039355, 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone #, 2'-Hydroxy-4',6'-dimethoxyacetophenone, 97%, 2',4'-DIMETHOXY-6'-HYDROXYACETOPHENONE, EN300-6477862, AQ-358/42007313, F329809, SR-05000002434, Acetophenone, 2'-hydroxy-4',6'-dimethoxy- (8CI), SR-05000002434-1, BRD-K12260308-001-02-6, BRD-K12260308-001-04-2, Q18210424, Z1255434817, 4',6'-Dimethoxy-2'-hydroxyacetophenone (NIST) [Smart Confirmation], 2 inverted exclamation mark -Hydroxy-4 inverted exclamation mark ,6 inverted exclamation mark -dimethoxyacetophenone
Theoretical properties:
molecular_formula: C10H12O4
molecular_weight: 196.20 g/mol
exact_mass: 196.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 55.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 85 - 88 °C
Descriptions:
pubchem: Xanthoxylin is a carboxylic ester. It is functionally related to a phloroglucinol.
chembl: XANTHOXYLIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Brevifolin or xanthoxylin is a bioactive compound found in pomegranate. The pharmacological profile of brevifolin is reported similar to ellagic acid, particularly with regards to absorption, distribution, and elimination rates.