ID Molecule name Structure OB (%) DL CR1 Poriferasta-7,22E-dien-3beta-ol 42.98 0.76 CR2 2-methoxyfuranodiene 53.58 0.13 CR5 EIC 41.9 0.14 CR14 Methyl linoleate 41.93 0.17 CR16 (+/−)-Isoborneol 86.98 0.05 CR21 Perlolyrine 65.95 0.27 CR28 DIOP 43.59 0.39 CR32 ZINC03978781 43.83 0.76 CR37 Stigmasterol 43.83 0.76 CR38 Syringin 14.64 0.32 CR43 Tectorigenin 28.41 0.27 CR45 7-Methoxy-2-methyl isoflavone 42.56 0.2 CR48 Spinasterol 42.98 0.76 CR49 Atractylenolide II 47.5 0.15 CR52 Atractylenolide III 68.11 0.17 CR61 Frutinone A 65.9 0.34 CR63 Luteolin 36.16 0.25 CR67 Taraxerol 38.4 0.77 CR69 Stigmast-7-enol 37.42 0.75 CR70 Norharman 18.88 0.08 CR73 3-Beta-hydroxymethyllenetanshiquinone 32.16 0.41 CR75 HMF 45.07 0.02 CR76 Methyl icosa-11,14-dienoate 39.67 0.23 CR77 Apigenin 23.06 0.21 CR81 (1R)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate 52.9 0.13 CR97 5-Alpha-stigmastan-3,6-dione 33.12 0.79 CR99 7-(Beta-xylosyl)cephalomannine_qt 38.33 0.29 CR101 Codonopsine 45.83 0.13 CR103 Daturilin 50.37 0.77 CR106 Glycitein 50.48 0.24 CR112 Spinoside A 39.97 0.4 CR113 (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 45.4 0.76 CR117 11-Hydroxyrankinidine 40 0.66 CR123 Ethyl-β -D-fructofuranoside 33.84 0.15 CR130 Furanodiene 45.11 0.1 CR132 (+)-Beta-pinene 44.77 0.05 ATR3 Vanillic acid 35.47 0.04 ATR6 (−)-Alloaromadendrene 54.04 0.1 ATR12 Calarene 52.16 0.11 ATR15 p-MCA 31 0.05 ATR19 Marmesin 50.28 0.18 ATR20 Majudin 42.21 0.13 ATR23 (−)-Caryophyllene oxide 32.67 0.13 ATR28 beta-Asarone 35.61 0.06 ATR30 beta-Gurjunene 51.36 0.1 ATR35 beta-Cubebene 32.81 0.11 ATR40 2′-0.1Methylisoliquiritigenin 75.86 0.17 ATR50 (+)-Ledene 51.84 0.1 ATR53 (+)-alpha-Longipinene 57.47 0.12 ATR54 8-Isopentenyl-kaempferol 38.04 0.39 ATR55 Aminacrine 35 0.12 ATR57 Aristolene 52.2 0.11 ATR58 Aristolone 45.31 0.13 ATR59 Azaron 38.39 0.06 ATR63 Bisasarcin 18.55 0.5 ATR65 Calamendiol 61.13 0.11 ATR73 Isocalamendiol 57.63 0.11 ATR78 Longicyclene 46.07 0.15 ATR79 Murolan-3,9(11)-diene-10-peroxy 36.72 0.11 ATR81 Patchoulene 49.06 0.11 ATR84 Spathulenol 81.61 0.12 ATR87 α -Gurjunene52.57 0.1 ATR88 α -Panasinsene56.77 0.12 ATR89 (1R,3aS,4R,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan 52.35 0.62 ATR91 Cycloartenol 38.69 0.78 ATR93 Kaempferol 41.88 0.24 ATR98 (−)-alpha-Cedrene 55.56 0.1 ATR102 p-Coumaric acid 43.29 0.04