天然产物是先导化合物及候选药物的重要来源,其骨架结构复杂,官能团丰富,结构独特,多具有手性。这些自然形成的优势,为天然产物向药物的转化提供了更加多样的选择, 也是天然产物在药物开发与研究中发挥着重要作用的原因。 TargetMol 应用类药性评价指标“Lipinski 五规则”,基于天然产物结构的多样性和新颖性,优选出符合 RO5原则的 2703 个成药性良好的天然产物单体,涵盖萜类,生物碱类等多种结构类型,兼具生物活性和类药性,是新药发现、药物筛选和创新药物研究的有力工具。
Empty | 1477949-42-0 | 696-04-8 | 90-33-5 | 592-95-0 | 521-78-8 | 481-72-1 | 19685-10-0 | 93551-00-9 | 35337-98-5 | 504-88-1 | Empty |
SantacruzaMate A | 5,6-Dihydro-5-methyluracil | 4-Methylumbelliferone | Sulforaphene | Trimipramine maleate | Aloe emodin | 10-Methoxycamptothecin | 17-Hydroxyisolathyrol | Monocrotaline N-Oxide | 3-Nitropropanoic acid | ||
Empty | 465-39-4 | 89-84-9 | 491-70-3 | 495-02-3 | 50-01-1 | 5142-23-4 | 13657-68-6 | 1394-48-5 | 617-05-0 | 93-51-6 | Empty |
Resibufogenin | 2',4'-Dihydroxyacetophenone | Luteolin | Auraptene | Guanidine hydrochloride | 3-Methyladenine | Curdione | Guanfu base A | Ethyl Vanillate | Creosol | ||
Empty | 1748-81-8 | 1798-09-0 | 86361-55-9 | 18385-59-6 | 4277-43-4 | 21850-12-4 | 81-25-4 | 464-45-9 | 16534-24-0 | 99-06-9 | Empty |
Carabrone | 3-Methoxyphenylacetic acid | Gnetol | Epoxyazadiradione | (+)-Magnoflorine iodide | Octahydroisoindole | Cholic Acid | (-)-borneol | Cinnamoylglycine | 3-Hydroxybenzoic acid | ||
Empty | 3843-74-1 | 486-62-4 | 140-10-3 | 80-59-1 | 104-54-1 | 552-58-9 | 13677-79-7 | 4312-31-6 | 2482-00-0 | 372-75-8 | Empty |
Methyl caffeate | Ononin | trans-Cinnamic acid | Tiglic acid | Cinnamyl alcohol | Eriodictyol | Gallic aldehyde | Chelidonine hydrochloride | Agmatine sulfate | L-Citrulline | ||
Empty | 99-10-5 | 539-15-1 | 86639-52-3 | 19103-54-9 | 6035-49-0 | 80453-44-7 | 2348-82-5 | 69-89-6 | 26241-51-0 | 22139-77-1 | Empty |
3,5-Dihydroxybenzoic acid | Hordenine | SN-38 | Salvigenin | Dimethylfraxetin | Padmatin | Lawsone methyl ether | Xanthine | Azadiradione | Pinosylvin | ||
Empty | 108853-14-1 | 99-24-1 | 3373-53-3 | 118-00-3 | 1114-34-7 | 23800-56-8 | 31431-39-7 | 135-19-3 | 65-82-7 | 59-48-3 | Empty |
Dendrophenol | Methyl gallate | Isoguanine | Guanosine | D-Lyxose | Pogostone | Mebendazole | 2-Naphthol | N-Acetyl-L-methionine | Oxindole | ||
Empty | 83-72-7 | 67-20-9 | 624-49-7 | 5940-00-1 | 28588-75-2 | 92-61-5 | 305-84-0 | 466-26-2 | 6080-58-6 | 37951-13-6 | Empty |
Lawsone | Nitrofurantoin | Dimethyl fumarate | Darutigenol | Bis(2-methyl-3-furyl)disulfide | Scopoletin | L-Carnosine | Neoline | Citric acid trilithium salt tetrahydrate | (E)-Flavokawain A | ||
Empty | 19885-10-0 | 112-38-9 | 124-20-9 | 50333-13-6 | 79-14-1 | 646-01-5 | 58-56-0 | 556-50-3 | 14755-02-3 | 79498-31-0 | Empty |
Alisol A | 10-Undecenoic acid | Spermidine | N-Methylflindersine | Glycolic acid | 3-(Methylthio)propionic acid | Pyridoxine hydrochloride | Glycylglycine | (E)-m-Coumaric acid | Glaucocalyxin A |