Perillene
PubChem CID: 68316
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| Compound Synonyms | Perillene, Perillen, 539-52-6, 3-(4-methylpent-3-en-1-yl)furan, 3-(4-Methyl-3-pentenyl)furan, 3-(4-methylpent-3-enyl)furan, Furan, 3-(4-methyl-3-pentenyl)-, AM4D4646ZW, Perillen, >90%, CHEBI:74039, 3-(4-methyl-3-pentenyl)-furan, DTXSID40202167, 3-(4-METHYL-3-PENTEN-1-YL)FURAN, FURAN, 3-(4-METHYL-3-PENTEN-1-YL)-, Perillene?, 3-(4-Methyl-3-penten-1-yl)furan, 3-(4-Methyl-3-pentenyl)furan, Perillene, MFCD28387433, UNII-AM4D4646ZW, SCHEMBL310752, DTXCID40124658, 3-(4-Methyl-3-pentenyl)furan #, 3-(4-Methyl-pent-3-enyl)-furan, HY-N0827, AKOS028108563, AS-82915, DA-56697, CS-0009859, NS00126669, Q15634089 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CC=CCCccocc5))))))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Perillene, also known as 3-(4-methyl-3-pentenyl)furan, is a member of the class of compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Perillene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Perillene is a woody tasting compound found in common oregano and ginger, which makes perillene a potential biomarker for the consumption of these food products. Perillene is a natural monoterpene that consists of a furan ring with a six-carbon homoprenyl side chain. Perillene is a component of the essential oil obtained by extraction of the leaves of Perilla frutescens. Perillene has also been obtained by steam distillation of the leaves of Perilla frutescens. Perillene has been found to elicit distinct electrophysiological responses in the antennae of the apple blossom weevil. It has been suggested that perillene is one several terpene hydrocarbons in the emanation bouquet of apple tree buds which may be used by adult weevils as chemical cues to discrimination during host-searching behavior . |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-methylpent-3-enyl)furan |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNGKCOFXDHYSGR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-(4-Methyl-3-pentenyl)-furan (perillene), 3-(4-Methyl-3-pentenyl)furan, Furan, 3-(4-methyl-3-pentenyl)-, Perillen, perillen, perillene, perillene+ |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, coc |
| Compound Name | Perillene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9320338363636367 |
| Inchi | InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3 |
| Smiles | CC(=CCCC1=COC=C1)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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