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Supporting Information Supporting Information © Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2007 How Many Traditional Chinese Medicine Components Have Been Recognized by Modern Western Medicine? A Chemoinformatic Analysis and Implications for Finding Multicomponent Drugs De-Xin Kong, Xue-Juan Li, Guang-Yan Tang and Hong-Yu Zhang Table S1. Common agents in TCMD and CMC database. TCMD TCMD Name CMC number CMC Name number 8793 Serotonine MCMC00000036 SEROTONIN 3033 Dulcitol MCMC00000037 SORBITOL 7311 Noradrenaline MCMC00000052 NOREPINEPHRINE 3016 Dopamine MCMC00000060 DOPAMINE 9994 Tyramine MCMC00000062 TYRAMINE 4072 Glycine MCMC00000134 GLYCINE 4065 Glycerol MCMC00000141 GLYCERIN 813 L-Aspartic acid MCMC00000142 ASPARTIC ACID 380 Allyl isothiocyanate MCMC00000148 ALLYL ISOTHIOCYANATE 9078 Stearic acid MCMC00000151 STEARIC ACID 10032 Urea MCMC00000152 UREA 1237 Caffeine MCMC00000179 CAFFEINE 6687 2-Methyl-1,4-naphthoquinone MCMC00000187 MENADIONE 7615 Papaverine MCMC00000198 PAPAVERINE 7221 Nicotinic acid MCMC00000223 NIACIN 993 Benzyl ethyl alcohol MCMC00000229 PHENYLETHYL ALCOHOL 8204 Pyridoxine MCMC00000287 PYRIDOXINE 965 Benzoic acid MCMC00000292 BENZOIC ACID 7481 Orotic acid MCMC00000293 OROTIC ACID 2591 Dicoumarin MCMC00000296 DICUMAROL 10205 Vitamin A MCMC00000318 RETINOL 6026 D-Mannitol MCMC00000331 MANNITOL 8564 Salicylic acid MCMC00000332 SALICYLIC ACID 1693 Citric acid MCMC00000419 CITRIC ACID 10208 Vitamin B5 MCMC00000432 PANTOTHENIC ACID 5467 Khellin MCMC00000452 KHELLIN 9626 Theobromine MCMC00000463 THEOBROMINE 7843 Phytic acid MCMC00000465 PHYTIC ACID 8282 Quinicine MCMC00000478 VIQUIDIL 1 5614 Lapachol MCMC00000479 LAPACHOL 9664 Thymol MCMC00000517 THYMOL 8995 Sparteine MCMC00000522 SPARTEINE 5775 Lobeline MCMC00000526 LOBELINE 8129 D-Pseudoephedrine MCMC00000527 PSEUDOEPHEDRINE 9188 Synephrine MCMC00000552 SYNEPHRINE 3437 Eugenol MCMC00000582 EUGENOL 359 Allantoin MCMC00000584 ALLANTOIN 8208 Pyroglutamic acid MCMC00000589 PIDOLIC ACID 7219 Nicotinamide MCMC00000590 NIACINAMIDE 989 Benzyl alcohol MCMC00000599 BENZYL ALCOHOL 964 Benzaldehyde MCMC00000600 BENZALDEHYDE 6631 Methyl isobutyl ketone MCMC00000636 METHYL ISOBUTYL KETONE 8356 Resorcinol MCMC00000637 RESORCINOL 10016 10-Undecenoic acid MCMC00000649 UNDECYLENIC ACID 7399 Octadecanol MCMC00000650 STEARYL ALCOHOL 1583 Chrysazin MCMC00000683 DANTHRON 6754 Methyl salicylate MCMC00000695 METHYL SALICYLATE 990 Benzyl benzoate MCMC00000701 BENZYL BENZOATE 10084 Vanillin MCMC00000705 VANILLIN 4581 Hydroquinone MCMC00000720 HYDROQUINONE 1348 Caprylic acid MCMC00000725 OCTANOIC ACID 10043 Ursodeoxycholic acid MCMC00000767 URSODIOL 2985 2,6-Ditertbutyl-4-methyl phenol MCMC00000768 BUTYLATED HYDROXYTOLUENE 3356 Ethanolamine MCMC00000835 MONOETHANOLAMINE 7402 9(Z)-Octadecen-1-ol MCMC00000840 OLEYL ALCOHOL 429 p-Aminobenzoic acid MCMC00000880 AMINOBENZOIC ACID 8504 Rutin MCMC00000892 RUTIN 1441 Catechin MCMC00000898 CIANIDOL 10322 Xanthotoxin MCMC00000915 METHOXSALEN 7363 Novobiocin MCMC00000942 NOVOBIOCIN 1002 Berberine MCMC00000967 BERBERINE SULFATE 3711 Galanthamine MCMC00000998 GALANTAMINE 1349 Capsaicin MCMC00001027 CAPSAICINE 8352 Resibufogenin MCMC00001070 BUFOGENIN 3112 Ellagic acid MCMC00001113 ELLAGIC ACID 10203 Visnadin MCMC00001115 VISNADINE 5668 Leucocyanidin MCMC00001123 LEUCOCIANIDOL 3120 Emetine MCMC00001128 EMETINE 7343 Norpseudoephedrine MCMC00001150 CATHINE 5747 cis-9,cis-12-Linoleic acid MCMC00001184 GAMOLENIC ACID 1320 Cannabinol MCMC00001230 CANNABINOL 4903 Hypericin MCMC00001300 HYPERICIN 2 6746 D-N-Methyl-pseudoephedrine MCMC00001313 METHYLEPHEDRINE 2575 Dicaffeoylquinic acid MCMC00001729 CYNARINE 9508 DELTA9-Tetrahydrocannabinol MCMC00001742 DRONABINOL 7303 Nonoyl vanillylamide MCMC00001836 NONIVAMIDE 9459 Terpin MCMC00001838 TERPIN 4031 Glucosamine MCMC00001959 GLUCOSAMINE 9888 4,5',8-Trimethyl psoralen MCMC00002098 TRIOXSALEN 9585 Thalicarpine MCMC00002257 THALICARPINE 9986 Tylocrebrine MCMC00002446 TYLOCREBIN-(+) 5981 Malic acid MCMC00002450 MALIC ACID 214 Acronycine MCMC00002476 ACRONINE 1394 beta-Carotene MCMC00002511 BETA CAROTENE 10437 Zincpolyanemine MCMC00002705 PYRITHIONE ZINC 7326 Norephedrine MCMC00002809 PHENYLPROPANOLAMINE 3964 Glaziovine MCMC00002985 GLAZIOVINE 10083 Valtratum MCMC00003052 VALTRATE 2605 Didrovaltratum MCMC00003053 DIDROVALTRATE 8861 Silybin MCMC00003236 SILIBININ 196 Acevaltratum MCMC00003342 ACEVALTRATE 3350 Eseridine MCMC00003357 ESERIDINE 8863 Silydianin MCMC00003521 SILIDIANIN 470 Amygdalin MCMC00003522 AMYGDALIN(D) 8862 Silychristin MCMC00003659 SILICRISTIN 1451 D-Cathinone MCMC00004948 CATHINONE 9270 Taurine MCMC00005803 TAURINE 10349 Xylose MCMC00005835 XYLOSE 7325 Nordihyolroguaiaretic acid MCMC00005851 MASOPROCOL 7220 Nicotine MCMC00006141 NICOTINE 691 Arecoline MCMC00006149 ARECOLINE 7808 Phenylpropyl alcohol MCMC00006157 PHENYLPROPANOL 8526 Safrole MCMC00006158 SAFROLE 7932 Piperine MCMC00006159 PIPERINE 7776 Phenol MCMC00006163 PHENOL 891 Azelaic acid MCMC00006166 AZELAIC ACID 1008 Bergenin MCMC00006175 BERGENIN 7583 Palmitin MCMC00006180 TRIPALMITIN 10218 Vitamin U MCMC00006185 METHYLMETHIONINE SULFONIUM CHLORIDE 8590 Sanguinarine MCMC00006197 SANGUINARIUM CHLORIDE 4122 Gomisin A MCMC00006241 BESIGOMSIN 857 Atropine MCMC00006515 ATROPINE 8283 Quinidine MCMC00006519 QUINIDINE 8284 Quinine MCMC00006534 QUININE 3140 Ephedrine MCMC00006542 EPHEDRINE 3 9670 Tigloidine MCMC00006555 TROPIGLINE 2619 m-Digallic acid MCMC00006608 DIGALLOYL TRIOLEATE 432 gamma-Aminobutyric acid MCMC00006694 GAMMA-AMINOBUTYRIC ACID 6004 Maltose MCMC00006696 MALTOSE 1927 o-Cresol MCMC00006701 ORTHOCRESOL 7938 Piperonal MCMC00006706 PIPERONAL 3715 Gallic acid MCMC00006710 GALLIC ACID 7830 Phyllodulcin MCMC00006735 PHYLLODULCIN 7774 Phenethyl caffeate MCMC00006778 CAFFEIC ACID PHENETHYL ESTER 1871 Corticosterone MCMC00006906 CORTICOSTERONE 3354 Estriol MCMC00006909 ESTRIOL 3351 beta-Estradiol MCMC00006910 ESTRADIOL 1746 Cocaine MCMC00006911 COCAINE 784 Ascorbic acid MCMC00006918 ASCORBIC ACID 9661 Thymidine MCMC00006919 THYMIDINE 248 Adrenaline I MCMC00006922 EPINEPHRINE 3355 Estrone MCMC00006930 ESTRONE 6921 Morphine MCMC00006943 MORPHINE 7841 Physostigmine MCMC00006944 PHYSOSTIGMINE 8062 Progesterone MCMC00006945 PROGESTERONE 3281 Ergosterol MCMC00006947 ERGOSTEROL 1571 Cholesterol MCMC00006948 CHOLESTEROL 9482 Testosterone MCMC00006954 TESTOSTERONE 1057 Biotin MCMC00006956 BIOTIN 10212 Vitamin Ealpha MCMC00006959 VITAMIN E 3015 Dopa MCMC00006962 LEVODOPA 7779 Phenylalanine MCMC00006970 PHENYLALANINE 1772 Colchicine MCMC00006971 COLCHICINE 10209 Vitamin B12 MCMC00006978 CYANOCOBALAMINE 1298 Camphor MCMC00006987 CAMPHOR 1758 Codeine MCMC00006992 CODEINE 9272 Taurocholic acid MCMC00006998 TAUROCHOLIC ACID 1573 Cholic acid MCMC00006999 CHOLIC ACID 4898 Hyoscyamine MCMC00007009 HYOSCYAMINE 9620 Thebaine MCMC00007012 THEBAINE 1633 Cinchonine MCMC00007013 CINCHONINE 7074 alpha-Narcotine MCMC00007018 NOSCAPINE 8562 Salicin MCMC00007023 SALICIN 9998 Ubiquinone 10 MCMC00007037 UBIDECARENONE 1636 1,8-Cineole MCMC00007051 EUCALYPTOL 4087 Glycyrrhetinic acid MCMC00007052 ENOXOLONE 1770 Colchamine MCMC00007055 DEMECOLCINE 5422 Kainic acid MCMC00007056 KAINIC ACID 4 7973 Podophyllotoxin MCMC00007060 PODOPHYLLOTOXIN 2960 Diosmin MCMC00007062 DIOSMIN 1808 Conessine MCMC00007069 CONESSINE 8737 Securinine MCMC00007133 SECURININE 9852 3,5,3'-Triiodothyronine MCMC00007140 LIOTHYRONINE 1303 Camptothecin MCMC00007147 CAMPTOTHECIN 9146 Sucrose MCMC00007264 SUCROSE 5754 alpha-Lipoic acid MCMC00007273 THIOCTIC ACID 4429 Hesperidin MCMC00007282 HESPERIDIN 3596 Formaldehyde MCMC00007288 FORMALDEHYDE 4055 Glutathione MCMC00007294 GLUTATHIONE 2614 Diethylphthalate MCMC00007299 DIETHYL PHTHALATE 3662 Fumaric acid MCMC00007303 FUMARIC ACID 4563 Hydrastine MCMC00007308 HYDRASTINE 3373 Ethyl acetate MCMC00007312 ETHYL ACETATE 3851 Gentisic acid MCMC00007313 GENTISIC ACID 3297 Eriodictyol MCMC00007320 ERIODICTYOL 360 Allicin MCMC00007592 ALLICIN 1926 m-Cresol MCMC00007632 METACRESOL 4181 Guaiacol MCMC00007677 GUAIACOL 1546 Chicoric acid MCMC00007713 CICHORIC ACID 7931 Piperidine MCMC00007769 PIPERIDINE 1632 Cinchonidine MCMC00007810 CINCHONIDINE 2843 Diiodotyrosine MCMC00007825 DIOTYROSINE I 125 9491 1-Tetradecanol MCMC00007890 MYRISTYL ALCOHOL 8606 beta-Santonin MCMC00007922 SANTONIN 8436 Robustaflavone MCMC00008022 ROBUSTAFLAVONE 1662 Cinobufagin MCMC00008153 CINOBUFAGIN 1319 Cannabigerol MCMC00008159 (E)-2-(3,7-DIMETHYL-2,6-OCTA DIENYL)-5-PENTYL-1,3-BENZE NEDIOL 661 Arachidonic acid MCMC00008169 5,8,11,14-EICOSATETRAENOIC ACID 4092 Glycyrrhizic acid MCMC00008174 GLYCYRRHIZIN 2419 Demethylcoclaurine MCMC00008199 1-(P-HYDROXYBENZYL)-6,7-DI HYDROXY-1,2,3,4-TETRAHYDR OISOQUINOLINE 2463 Deoxycorticosterone MCMC00008282 DESOXYCORTONE 527 Anemonol MCMC00008516 PROTOANEMONIN 4039 Glucuronic acid MCMC00008637 GLUCURONIC ACID 3696 Galactitol MCMC00008677 ALEXITOL SODIUM 9795 Trigonelline MCMC00008746 CAFFEARINE 995 Benzyl isothio cyanate MCMC00008806 OLEUM TROPAEOLI 5220 Isopelletierine MCMC00008877 ISOPELLETIERINE 5 1819 Coniine MCMC00008886 CICUTINE 7572 Paeonol MCMC00008957 PEONOL 526 Anemonin MCMC00009027 ANEMONIN 9729 Triacanthine MCMC00009083 TRIACANTHINE 491 Anabasine MCMC00009092 ANABASINE NEONICOTINE 3856 Geraniol MCMC00009151 GERANIOL 7963 Plumbagin MCMC00009172 PLUMBAGIN 8703 Scoparone MCMC00009184 SCOPARONE 7661 Peganine MCMC00009197 PEGANINE 3824 Genipin MCMC00009224 GENIPIN 6182 Mescaline MCMC00009250 MESCALINE 729 Armillarisin A MCMC00009273 ARMILLARISIN A 642 Apiol MCMC00009307 APIOL 1899 Cotarnine MCMC00009319 COTARNINE 1155 Bufotenine MCMC00009324 BUFOTENINE
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