Perilla ketone
PubChem CID: 68381
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| Compound Synonyms | Perilla ketone, 553-84-4, 1-(furan-3-yl)-4-methylpentan-1-one, perillaketone, beta-Furyl isoamyl ketone, 1-Pentanone, 1-(3-furanyl)-4-methyl-, 1-(3-Furyl)-4-methyl-1-pentanone, 1-(3-Furanyl)-4-methyl-1-pentanone, NSC 348407, BRN 0114624, CV69S6Y94V, 1-Pentanone, 1-(3-furyl)-4-methyl-, NSC348407, Purple Mint Plant Isolate, NSC-348407, PERILLA KETONE [MI], CHEMBL469753, DTXSID10203828, .BETA.-FURYL ISOAMYL KETONE, 5-17-09-00480 (Beilstein Handbook Reference), 1-furan-3-yl-4-methylpentan-1-one, UNII-CV69S6Y94V, 1-(3-Furanyl)-4-methyl-1-pentanone, 1-(3-Furyl)-4-methyl-1-pentanone, 3-(4-Methylpentanoyl)furan, NSC 348407, , SCHEMBL4627614, WLN: T5OJ CV2Y1&1, DTXCID40126319, CHEBI:195771, HY-N9508, BDBM50276352, 1-(3-furyl)-4-methyl-pentan-1-one, AKOS012403470, 1-(uran-3-yl)-4-methylpentan-1-one, MS-22906, NCI60_003097, 1ST180092, DB-328913, CS-0182031, EN300-175722, G13090, Q7168519, Z1179940260, 107-772-9 |
|---|---|
| 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 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CCCCC=O)ccocc5))))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from the essential oil of Perilla frutescens (perilla). Perilla ketone 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 | 152.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q6RI86, Q8R455, O75762 |
| Iupac Name | 1-(furan-3-yl)-4-methylpentan-1-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT346 |
| Xlogp | 2.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVHLZMUFIYAEQB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -3.577 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.438 |
| Synonyms | 1-(3-Furanyl)-4-methyl-1-pentanone, 1-(3-Furyl)-4-methyl-1-pentanone, 1-furan-3-yl-4-methylpentan-1-one, 1-Pentanone, 1-(3-furanyl)-4-methyl-, 1-Pentanone, 1-(3-furyl)-4-methyl-, Beta-furyl isoamyl ketone, Perilla ketone, Purple mint plant extract, Purple mint plant isolate, 1-Furan-3-yl-4-methylpentan-1-one, beta-Furyl isoamyl ketone, 1-(3-furanyl)-4-methyl-1-pentanone, perilla ketone, perillaketone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, coc |
| Compound Name | Perilla ketone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6536973333333336 |
| Inchi | InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3 |
| Smiles | CC(C)CCC(=O)C1=COC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl alkyl ketones |
| Np Classifier Superclass | Monoterpenoids |
- 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 Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701031 - 9. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1053 - 10. Outgoing r'ship
FOUND_INto/from Dipterocarpus Dyeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Kopsia Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Lasianthus Fordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Ledebouria Socialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Lycopus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Persea Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all