Compounds IL1R1 (1ITB) DS MM-GBSA NHA LE Methylcyclohexane −3.416 −8.53477 7 1.22 Phenol −4.567 −20.6083 7 2.94 Sulcatone −3.319 −22.5701 9 2.51 Butanoic acid, 2,3-dimethyl-, ethyl ester −3.695 −22.6538 10 2.27 1,2-Cyclohexanedione −3.772 −15.6443 8 1.96 4-Methyl-1,5-heptadiene −0.264 −15.0204 8 1.88 Catechol −4.755 −24.1451 8 3.02 Coumaran −4.368 −18.8456 9 2.09 Hydroquinone −4.703 −21.6152 8 2.70 p-Vinylguaiacol −3.965 −17.0656 11 1.55 Gamma-pyronene — — — — 4-Ethylresorcinol −4.791 −19.4157 10 1.94 2-(2-Hydroxy-2-phenylethyl)-3,5,6-trimethylpyrazine −3.768 −18.6465 18 1.04 Ethanone, 1-(3,4-dimethoxyphenyl)- −5.147 −24.0973 13 1.85 Spathulenol — — — — Caryophyllene oxide — — — — Cyclopentanecarboxaldehyde, 2-methyl-3-methylene- −3.819 −14.8427 9 1.65 Epiglobulol — — — — 4(1H)-Pyrimidinone, 6-hydroxy- −5.289 −22.2826 8 2.79 Cyclododecanone, 2-methylene- −3.031 −15.4537 14 1.10 2,3-Dehydro-4-oxo-7,8-dihydro-beta-ionone — — — — Diepicedrene-1-oxide −3.253 −20.532 16 1.28 Coniferol −4.551 −25.8365 13 1.99 Methyl 6,9,12-hexadecatrienoate −0.024 −27.9609 19 1.47 Phytol −0.765 −31.806 21 1.51 1,3,6,10-Cyclotetradecatetraene, 3,7,11-trimethyl-14-(1-methylethyl)-, [S-(E,Z,E,E)]- — — — — (Z,E)-Farnesol −1.134 −28.241 16 1.77 Geranyl acetate −3.607 −33.7371 24 1.41 Farnesol, acetate −1.636 −37.7206 24 1.57 3-Furaldehyde −4.663 −17.5816 7 2.51 trans-13-Docosenamide −3.73 −41.2676 24 1.72 Squalene −3.241 −26.5894 30 0.89 Chola-5,22-dien-3-ol, (3.beta.,22Z)- −3.62 −23.7437 25 0.95 Curan-17-oic acid, 2,16-didehydro-20-hydroxy-19-oxo-, methyl ester — — — — Geranylgeraniol −1.699 −26.6476 21 1.27 2-Hydrazino-8-hydroxy-4-phenylquinoline −5.348 −26.1207 19 1.37 Cycloartenol −2.877 −17.9477 31 0.58 Ursa-9(11),12-dien-3-ol — — — — Urs-12-ene −2.712 −25.2104 30 0.84 Stigmast-4-en-3-one −2.78 −23.2611 30 0.78 Ursa-9(11),12-dien-3-one — — — — C(14a)-Homo-27-nor-14-beta-gammaceran-3-alpha-ol — — — — Friedelin — — — — Longipinane, (E)- — — — — Lanosterol −3.249 −26.5783 31 0.86 Aspirin −4.26 −21.1433 13 1.63
