4-Allyl-2,6-dimethoxyphenol
PubChem CID: 226486
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| Compound Synonyms | 4-Allyl-2,6-dimethoxyphenol, 6627-88-9, Methoxyeugenol, 2,6-dimethoxy-4-prop-2-enylphenol, 4-Allylsyringol, 2,6-Dimethoxychavicol, Phenol, 2,6-dimethoxy-4-(2-propenyl)-, Phenol, 4-allyl-2,6-dimethoxy-, 2,6-Dimethoxy-4-allylphenol, 4-Allyl-2,6-dimetoxyphenol, 4-Hydroxy-3,5-dimethoxyallylbenzene, FEMA No. 3655, CHEBI:86562, 6-methoxyeugenol, UNII-8VF00YWP89, 2,6-dimethoxy-4-(2-propenyl)phenol, 8VF00YWP89, EINECS 229-600-2, NSC 16953, NSC 60246, NSC-16953, NSC-60246, Phenol, 4-(2-propenyl)-2,6-dimethoxy, 2,6-dimethoxy-4-(prop-2-en-1-yl)phenol, AI3-23057, Phenol,2,6-dimethoxy-4-(2-propen-1-yl)-, 4-(2-PROPENYL)SYRINGOL, DTXSID30216470, CHAVICOL, 2,6-DIMETHOXY-, Phenol,6-dimethoxy-, 4-ALLYL-2,6-DIMETHOXYPHENOL [FHFI], PHENOL, 2,6-DIMETHOXY-4-(2-PROPEN-1-YL)-, 4-(2-Propenyl)-2,6-dimethoxyphenol (4-allylsyringol), Phenol,6-dimethoxy-4-(2-propenyl)-, MFCD00008655, bmse010054, SCHEMBL293977, 4-allyl-2,6-dimethoxy-phenol, CHEMBL2059292, DTXCID30138961, NSC16953, NSC60246, 4-Allyl-2,6-dimethoxyphenol, 8CI, BDBM50242963, 4-(2-Propenyl)-2,6-dimethoxyphenol, AKOS015888171, 2,6-dimethoxy-4-(2-propenyl)-phenol, 2,6-Dimethoxy-4-(2-propenyl) phenol, 4-Allyl-2,6-dimethoxyphenol, >=95%, Phenol, 4-allyl-2,6-dimethoxy-(8CI), AS-36789, BP-10517, Phenol, 4-allyl-2,6-dimethoxy- (8CI), DB-054902, 2,6-Dimethoxy-4-(2-propenyl)phenol, 9CI, 4-Allyl-2,6-dimethoxyphenol, >=95%, FG, CS-0158007, NS00022639, Phenol, 2,6-dimethoxy-4-(2-propenyl)-(9CI), Phenol, 2,6-dimethoxy-4-(2-propenyl)- (9CI), Q27159248, 229-600-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COcccCC=C)))ccc6O))OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Phenols |
| Description | Found in oil of sassafras (Sassafras albidum) root, nutmeg (Myristica fragrans) and Cinnamomum glanduiferum |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 167.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75874, P62575 |
| Iupac Name | 2,6-dimethoxy-4-prop-2-enylphenol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWMPKHMKIJDEMJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -2.585 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.249 |
| Synonyms | 2,6-Dimethoxy-4-(2-propenyl)-phenol, 2,6-Dimethoxy-4-(2-propenyl)phenol, 9CI, 2,6-Dimethoxy-4-allylphenol, 2,6-Dimethoxychavicol, 4-(2-Propenyl)-2,6-dimethoxyphenol, 4-(2-Propenyl)-2,6-dimethoxyphenol (4-allylsyringol), 4-Allyl-2,6-dimethoxy-phenol, 4-Allyl-2,6-dimethoxyphenol, 4-Allyl-2,6-dimethoxyphenol, 8CI, 4-allyl-2,6-dimetoxyphenol, 4-Allylsyringol, 4-Hydroxy-3,5-dimethoxyallylbenzene, Methoxyeugenol, N-allylcyclohexylamine, Phenol, 2,6-dimethoxy-4-(2-propenyl)-, Phenol, 2,6-dimethoxy-4-(2-propenyl)- (9CI), Phenol, 4-(2-propenyl)-2,6-dimethoxy, Phenol, 4-allyl-2,6-dimethoxy-, Phenol, 4-allyl-2,6-dimethoxy- (8CI), 2,6-Dimethoxy-4-(2-propenyl)phenol, 9ci, 4-Allyl-2,6-dimethoxyphenol, 8ci, 4-Allyl-2,6-dimetoxyphenol, N-Allylcyclohexylamine, Phenol, 2,6-dimethoxy-4-(2-propenyl)- (9ci), Phenol, 4-allyl-2,6-dimethoxy- (8ci), 2,6-Dimethoxy-4-(2-propenyl)phenol, 6-Methoxyeugenol, 4-allyl-2,6-dimethoxyphenol, 4-allyl-2,6-dimethoxyphenol (tent.), 4-allylsyringol, methoxyeugenol, methoxyeugenol (2,6-dimethoxy-4-allylphenol) |
| Substituent Name | M-dimethoxybenzene, Dimethoxybenzene, Methoxyphenol, Phenylpropene, Methoxybenzene, Phenol ether, Anisole, Alkyl aryl ether, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | C=CC, cO, cOC |
| Compound Name | 4-Allyl-2,6-dimethoxyphenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 194.23 |
| 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 | -2.722768857142857 |
| Inchi | InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)CC=C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Bignonioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cephalonoplos Segetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643871 - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Tamala (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700237 - 5. Outgoing r'ship
FOUND_INto/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100603 - 6. Outgoing r'ship
FOUND_INto/from Esenbeckia Nesiotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Helipterum Tenellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Illicium Anisatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19507874 - 11. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ipomoea Cristulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Lens Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Lophozonia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425 - 16. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Pachira Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643337 - 18. Outgoing r'ship
FOUND_INto/from Pancratium Trianthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Pimenta Racemosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698553 - 20. Outgoing r'ship
FOUND_INto/from Piper Pedicellosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:ISBN:9788185042138 - 24. Outgoing r'ship
FOUND_INto/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all