Table 1. List of odorants used in the docking analysis.
The odorants have been classified based on their functional groups. Odorants which are known to bind to insect ORs are listed separately. There are two odorants specific to ORs from model organisms C. elegans (odr-10) and M. musculus (mOR-EG). Repellents were chosen for clustering along with the odorants (based on chemical similarity) to understand their similarity to the odorants.
| Odorant | Pubchem ID |
|---|---|
| ALCOHOLS | |
| 1-hexanol | 8103 |
| 2-ethyl 1-hexanol | 7720 |
| 1-heptanol | 8192 |
| 1-octanol | 957 |
| 2-octanol | 20083 |
| 3-octanol | 11527 |
| 4-octanol | 11515 |
| 1-nonanol | 8914 |
| 2-nonanlol | 12367 |
| 1-decanol | 8174 |
| 1-dodecanol | 8193 |
| Geraniol | 637566 |
| Phenyl methanol | 244 |
| Menthol | 16666 |
| Thymol | 6989 |
| Gvaiacol | 460 |
| Maltol | 8369 |
| ACIDS | |
| propionic acid | 1032 |
| isobutyric acid | 6590 |
| butyric acid | 264 |
| hexanoic acid | 8892 |
| heptanoic acid | 8094 |
| octanoic acid | 379 |
| nonanoic acid | 8158 |
| decanoic acid | 2969 |
| dodecanoic acid | 3893 |
| isovaleric acid | 10430 |
| Trans-cinnamic acid | 444539 |
| Pyrazine | 9261 |
| 2-methyl pyrazine | 7976 |
| 2-isobutyl-3-methoxypyrazine | 32594 |
| ALDEHYDES | |
| Hexanal | 6184 |
| Heptanal | 8130 |
| Octanal | 454 |
| Nonanal | 31289 |
| Decanal | 8175 |
| Undecanal | 8186 |
| Dodecanal | 8194 |
| Benzaldehyde | 240 |
| Lyral | 91604 |
| +Citronellal | 75427 |
| -Citronellal | 443157 |
| Citral | 638011 |
| Cinnamaldehyde | 637511 |
| Helional(phenobarbital) | 4763 |
| Para-anisaldehyde | 31244 |
| Vanillin | 1183 |
| Ethyl-vanillin | 8467 |
| KETONES | |
| 2-heptanone | 8051 |
| 2-octanone | 8093 |
| 3-octanone | 246728 |
| 2-nonanone | 13187 |
| 3-nonanone | 61235 |
| 2-decanone | 12741 |
| 2-dodecanone | 22556 |
| 3-hydroxybutan-2-one | 179 |
| 6-methyl-5-hepten-2-one | 9862 |
| piperonyl acetone | 62098 |
| Menthone | 26447 |
| Beta-ionone | 638014 |
| Cyclohexanone | 7967 |
| Acetophenone | 7410 |
| Hedione | 102861 |
| Camphor | 2537 |
| ESTERS | |
| isoamyl acetate | 31276 |
| ethyl butyrate | 7762 |
| ethyl isobutyrate | 7342 |
| butyl butyrate | 7983 |
| ethyl hexanoate | 31265 |
| ethyl heptanoate | 7797 |
| ethyl octanoate | 7799 |
| ethyl nonanoate | 31251 |
| ethyl decanoate | 8048 |
| methyl hexanoate | 7824 |
| methyl heptanoate | 7826 |
| methyl octanoate | 8091 |
| methyl nonanoate | 15606 |
| methyl decanoate | 8050 |
| methyl salicylate | 4133 |
| geranyl acetate | 1549026 |
| SULPHOREOUS | |
| dimethyl disulfide | 12232 |
| 3-methyl thiobutrnoate | 409240 |
| Thiazole | 9256 |
| Benzothiazol | 7222 |
| LACTONES | |
| Cumarin | 323 |
| Gamma-decalactone | 12813 |
| OTHERS | |
| Pyridine | 1049 |
| Quinolin | 7047 |
| Indole | 798 |
| Anisol | 7519 |
| Trans-anethol | 637563 |
| Cineol | 10106 |
| Estragol | 8815 |
| Safrol | 5144 |
| Citralva | 1551246 |
| Limonene | 22311 |
| INSECT ODORS | |
| Γ-hexalactone | 12756 |
| butyric acid | 264 |
| hexanoic acid | 8892 |
| Α-terpineol | 17100 |
| Linalool | 6549 |
| Acetaldehyde | 177 |
| Butanal | 261 |
| Pentanal | 8063 |
| 2-pentanone | 7895 |
| 1-butanol | 263 |
| 1-pentanol | 6276 |
| 2-pentanol | 22386 |
| 3-methyl butanol | 31260 |
| 3-methyl-2-buten-1-ol | 11173 |
| 1-octen-3-ol | 18827 |
| z-2-hexenol | 5363388 |
| propyl acetate | 7997 |
| butyl acetate | 31272 |
| pentyl acetate | 12348 |
| hexyl acetate | 8908 |
| Isobutylacetate | 8038 |
| E-2-hexenyl acetate | 5363374 |
| methyl butyrate | 12180 |
| ethyl-3-hydroxybutyrate | 62572 |
| ethyl propionate | 7749 |
| ethyl-trans-2-butenoate | 429065 |
| diethyl succinate | 31249 |
| Odorants specific to organisms | |
| Diacetyl (C.elegans) | 650 |
| eugenol(M.musculus) | 3314 |
| Repellents | |
| DEET | 4284 |
| Picaridin | 125098 |
| Eucalypton | 10390702 |
| Linalool | 6549 |
| Alpha-thujone | 261491 |
| Beta-thujone | 249286 |
| ethyl anthralite | 6877 |
| methyl N,N,-dimethylanthranilite | 82336 |
| butyl anthralite | 24433 |
| methyl p-tert- butyl phenyl acetate | 605629 |
| ethyl chrysanthemate | 7334 |
| 2-isobutyl 3-methoxy pyrazine | 32594 |
| Allyl-ionoe | 5365976 |
| 2-sec-butyl-3-methoxypyrazine | 520098 |