Isoegomaketone
PubChem CID: 5318556
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| Compound Synonyms | Isoegomaketone, 34348-59-9, (E)-1-(furan-3-yl)-4-methylpent-2-en-1-one, 2-Penten-1-one, 1-(3-furanyl)-4-methyl-, 2-Penten-1-one, 1-(3-furanyl)-4-methyl-, (2E)-, (2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one, (2E)-1-(3-Furanyl)-4-methyl-2-penten-1-one, 1-(furan-3-yl)-4-methylpent-2-en-1-one, N8LS3K868H, CHEMBL3357563, SCHEMBL11539531, CHEBI:180404, XEYCZVQIOJGCNL-ONEGZZNKSA-N, DTXSID701266498, AKOS006279583, 1-furan-3-yl-4-methylpent-2-en-1-one, 1-(3-Furanyl)-4-methyl-2-Penten-1-one, 1-(furan-3-yl)-4-methyl-pent-2-en-1-one, 1-(3-Furyl)-4-methyl-trans-2-penten-1-one, G79847, (E)-1-(uran-3-yl)-4-methylpent-2-en-1-one, 1-(3-Furanyl)-4-methyl-2-penten-1-one, 9CI, EN300-6488985, 2-Penten-1-one, 1-(3-furyl)-4-methyl-, (E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CC/C=C/C=O)ccocc5))))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of the seeds of Perilla frutescens (perilla). Isoegomaketone is found in fats and oils and herbs and spices. |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 182.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(furan-3-yl)-4-methylpent-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XEYCZVQIOJGCNL-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -3.454 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.623 |
| Synonyms | 1-(3-Furanyl)-4-methyl-2-penten-1-one, 1-(3-Furanyl)-4-methyl-2-penten-1-one, 9CI, 2-Penten-1-one, 1-(3-furanyl)-4-methyl-, 1-(Furan-3-yl)-4-methylpent-2-en-1-one, 1-(3-Furanyl)-4-methyl-2-penten-1-one, 9ci, Isoegomaketone, isoegomaketone |
| Esol Class | Soluble |
| Functional Groups | cC(=O)/C=C/C, coc |
| Compound Name | Isoegomaketone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3921981333333333 |
| Inchi | InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+ |
| Smiles | CC(C)/C=C/C(=O)C1=COC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl ketones |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Apollonias Barbujana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aquilegia Ecalcarata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Hanseniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Blumea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ceanothus Velutinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Chlorophytum Borivilianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dipterocarpus Dyeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Isodon Ternifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Kopsia Grandifolia (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Lasianthus Fordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Ledebouria Socialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Lycopus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Persea Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all