Xanthoxylin
PubChem CID: 66654
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Xanthoxylin, 90-24-4, 2'-Hydroxy-4',6'-dimethoxyacetophenone, Xanthoxyline, 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone, Brevifolin, 2-Hydroxy-4,6-dimethoxyacetophenone, 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one, Brevifolin (Zanthoxylum), Brevifolin (VAN), 2,4-Di-O-methylphloroacetophenone, 4',6'-dimethoxy-2'-hydroxyacetophenone, Acetophenone der., Phloracetophenone dimethyl ether, Phloroacetophenone 2,4-dimethyl ether, 4,6-Dimethoxy-2-hydroxyacetophenone, UNII-Z8RSY5TZPA, Z8RSY5TZPA, Ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-, 1-Acetyl-2-hydroxy-4,6-dimethoxybenzene, 6-Methoxypaeonol, MFCD00017243, XANTHOXYLIN [MI], EINECS 201-978-3, NSC 17392, NSC-17392, 2-Hydroxyl-4,6-dimethoxy-acetophenone, XANTHOXYLINE [WHO-DD], 2-Acetyl-3,5-dimethoxyphenol, AI3-26010, 1-(2-hydroxy-4,6-dimethoxy-phenyl)ethanone, Acetophenone, 2'-hydroxy-4',6'-dimethoxy-, CHEBI:10070, DTXSID10237981, 2-Hydroxy-4, 6-dimethoxyacetophenone, 4, 6-Dimethoxy-2-hydroxyacetophenone, PHLOROACETOPHENONE DIMETHYL ETHER, 2'-Hydroxy-4',6'-dimethoxy-Acetophenone, 1-(2-Hydroxy-4,6-dimethylphenyl)-ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-ethanone, Ethanone,1-(2-hydroxy-4,6-dimethoxyphenyl)-, 2',4'-DIMETHOXY-6'-HYDROXYACETOPHENONE, Spectrum_000577, SpecPlus_000713, Spectrum2_000463, Spectrum3_000181, Spectrum4_001499, Spectrum5_000237, Acetophenone,6'-dimethoxy-, SCHEMBL44708, BSPBio_001701, KBioGR_002137, KBioSS_001057, SPECTRUM200441, MLS002207182, DivK1c_006809, SPBio_000566, CHEMBL450288, KBio1_001753, KBio2_001057, KBio2_003625, KBio2_006193, KBio3_001201, DTXCID60160472, HY-N1063, NSC17392, CCG-38702, s4781, AKOS015856339, FH54275, SDCCGMLS-0066937.P001, 2'-hyroxy-4',6'-dimethoxyacetophenone, NCGC00095824-01, NCGC00095824-02, AC-35124, AS-40799, SMR001306755, SY048579, (2-hydroxy-4,6-dimethoxy-phenyl)-ethanone, CS-0016347, D2683, NS00039355, 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone #, 2'-Hydroxy-4',6'-dimethoxyacetophenone, 97%, EN300-6477862, AQ-358/42007313, SR-05000002434, Acetophenone, 2'-hydroxy-4',6'-dimethoxy- (8CI), SR-05000002434-1, BRD-K12260308-001-02-6, BRD-K12260308-001-04-2, Q18210424, Z1255434817, 2 inverted exclamation mark -Hydroxy-4 inverted exclamation mark ,6 inverted exclamation mark -dimethoxyacetophenone, 477-94-1 |
|---|---|
| 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 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | COcccOC))ccc6C=O)C)))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Description | obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree). Xanthoxylin is found in many foods, some of which are herbs and spices, german camomile, fats and oils, and pomegranate. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| 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., Q16637, P28482, O75604, P08684, O94782, O75496, Q9NUW8, Q9NPD5, Q9Y6L6, P53350 |
| Iupac Name | 1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT93, NPT282, NPT45, NPT109 |
| Xlogp | 1.7 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FBUBVLUPUDBFME-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.022 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 1.711 |
| Synonyms | 1-(2-Hydroxy-4,6-dimethoxyphenyl)-ethanone, 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one, 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone, 1-Acetyl-2-hydroxy-4,6-dimethoxybenzene, 2-Hydroxy-4, 6-dimethoxyacetophenone, 2-Hydroxy-4,6-dimethoxyacetophenone, 2-Hydroxyl-4,6-dimethoxy-acetophenone, 2,4-Di-O-methylphloroacetophenone, 2'-Hydroxy-4',6'-dimethoxy-acetophenone, 2'-Hydroxy-4',6'-dimethoxyacetophenone, 2',4,-Dimethylpholoroacetophenone, 4, 6-Dimethoxy-2-hydroxyacetophenone, 4,6-Dimethoxy-2-hydroxyacetophenone, 6-Methoxypaeonol, Acetophenone der., Acetophenone, 2'-hydroxy-4',6'-dimethoxy-, Acetophenone, 2'-hydroxy-4',6'-dimethoxy- (8ci), Brevifolin, Brevifolin (zanthoxylum), Ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-, Phloracetophenone dimethyl ether, Phloroacetophenone 2,4-dimethyl ether, Xanthoxylin, Xanthoxyline, brevifolin, phloracetophenone dimethylether, xanthoxylin, xanthoxylin(2-hydroxy-4,6-dimethoxyacetophenone), xanthoxyline |
| Substituent Name | Acylphloroglucinol derivative, M-dimethoxybenzene, Dimethoxybenzene, Methoxyphenol, Acetophenone, Methoxybenzene, Aryl alkyl ketone, Aryl ketone, 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 | Xanthoxylin |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2717952571428572 |
| Inchi | InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 |
| Smiles | CC(=O)C1=C(C=C(C=C1OC)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 Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Beaucarnea Recurvata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Blumea Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Centaurea Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Centipeda Minima (Plant) Rel Props:Reference:ISBN:9788172361792 - 7. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cotylelobium Scabriusculum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cratystylis Conocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Diospyros Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Diospyros Elliptifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Diospyros Peregrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Duchesnea Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 15. Outgoing r'ship
FOUND_INto/from Erodium Cicutarium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11837680 - 16. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Euphorbia Maculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Geranium Sibiricum (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138 - 19. Outgoing r'ship
FOUND_INto/from Gutenbergia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Hippomane Mancinella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172361792; ISBN:9788185042114 - 22. Outgoing r'ship
FOUND_INto/from Mikania Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Phyllodium Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all - 25. Outgoing r'ship
FOUND_INto/from Scorzonera Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Trapa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:ISBN:9788171360536 - 29. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:ISBN:9788172360818