Table 1.
The list of bioactive molecules from H. cordata extract with their physicochemical characteristics. (* indicates the molecules that have favourable drug-like properties).
| Compounds | Name | CID | MW1 | LogP2 | HBA3 | HBD4 | Mutagenic | Tumorigenic | Reproductive Effective | Irritant |
|---|---|---|---|---|---|---|---|---|---|---|
| 1* | Piperolactam D homologue | – | 301.341 | 2.6158 | 5 | 2 | none | none | none | none |
| 2 | Analogue of compound 1 | – | 307.304 | 3.5685 | 5 | 0 | high | high | none | high |
| 3* | 1,2,3,4,5-pentamethoxy-dibenzo-quinolin-7-one | – | 381.383 | 3.4248 | 7 | 0 | none | none | none | none |
| 4* | 4-hydroxy-1,2,3-trimethoxy-7H-dibenzo-quinolin-7-one | – | 337.33 | 2.8677 | 6 | 1 | none | none | none | none |
| 5 | 3-methoxy-6H-benzodioxolo-benzoquinoline-4,5-dione | – | 321.287 | 2.6483 | 6 | 1 | high | high | none | high |
| 6 | 3-methoxy-6-methyl-6H-benzodioxolo- benzoquinoline-4,5-dione | – | 335.314 | 3.0066 | 6 | 0 | high | high | none | high |
| 7 | 1,2,3-trimethoxy-4H,6H-dibenzoquinolin-5-one | – | 323.347 | 2.9477 | 5 | 1 | high | high | none | high |
| 8 | 1,2,3- trimethoxy-6-methyl-4H,6H-dibenzoquinolin-5-one | – | 337.374 | 3.306 | 5 | 0 | high | high | none | high |
| 9 | Piperolactam D | 14,039,008 | 295.293 | 2.6831 | 5 | 2 | high | high | none | high |
| 10 | Sauristolactam | 131,002 | 279.294 | 3.1114 | 4 | 1 | high | high | none | high |
| 11 | Piperolactam C | 10,881,419 | 309.32 | 2.9588 | 5 | 1 | high | high | none | high |
| 12* | Piperolactam B | – | 287.314 | 2.2643 | 5 | 2 | none | none | none | none |
| 13 | Cepharanone B | 162,739 | 279.294 | 3.0288 | 4 | 1 | high | high | none | high |
| 14* | 7-oxodehydroasimilobine | – | 277.278 | 3.0077 | 4 | 1 | none | none | none | none |
| 15* | Lysicamine | 122,691 | 291.305 | 3.2834 | 4 | 0 | none | none | none | none |
| 16* | Atherospermidine | 77,514 | 305.288 | 3.4648 | 5 | 0 | none | none | none | none |
| 17* | Liriodenine | 10,144 | 275.262 | 3.5348 | 4 | 0 | none | none | none | none |
| 18 | Ouregidione | 11,958,181 | 337.33 | 2.3969 | 6 | 1 | high | high | none | high |
| 19 | Cepharadione B | 189,151 | 321.331 | 2.8252 | 5 | 0 | high | high | none | high |
| 20 | Cepharadione A | 94,577 | 305.288 | 3.0766 | 5 | 0 | high | high | none | high |
| 21* | 1,2-dimethoxy-3-hydroxy-5-oxonoraporphine | – | 311.336 | 2.3148 | 5 | 2 | none | none | none | none |
| 22* | 1,2,3-trimethoxy-3-hydroxy-5-oxonoraporphine | – | 325.363 | 2.5905 | 5 | 1 | none | none | none | none |
| 23 | Quercetin | 5,280,343 | 302.237 | 1.4902 | 7 | 5 | high | high | none | none |
| 24 | Rutin | 5,280,805 | 610.519 | −1.2573 | 16 | 10 | none | none | none | none |
| 25 | Hyperin | 90,657,624 | 464.378 | −0.3469 | 12 | 8 | none | none | none | none |
| 26 | Afzelin | 5,316,673 | 432.38 | 0.9255 | 10 | 6 | none | none | none | none |
| 27 | Quercitrin | 5,280,459 | 448.379 | 0.5798 | 11 | 7 | none | none | none | none |
| 28 | Isoquercitrin | 5,280,804 | 464.378 | −0.3469 | 12 | 8 | none | none | none | none |
| 29 | Apigenin | 5,280,443 | 270.239 | 2.3357 | 5 | 3 | high | none | none | none |
| 30 | Kaempferol | 5,280,863 | 286.238 | 1.8359 | 6 | 4 | high | none | none | none |
| 31 | Isorhamnetin | 5,281,654 | 316.264 | 1.7659 | 7 | 4 | high | none | none | none |
| 32 | Phloridzin | 6072 | 436.412 | 0.055 | 10 | 7 | none | none | low | none |
| 33 | Avicularin | 5,490,064 | 434.352 | 0.1632 | 11 | 7 | none | none | none | none |
| 34 | Protocatechuic acid | 72 | 154.121 | 0.4533 | 4 | 3 | high | none | none | none |
| 35 | Chlorogenic acid | 1,794,427 | 354.31 | −0.7685 | 9 | 6 | none | none | none | none |
| 36 | Vanillic acid | 8468 | 168.148 | 0.729 | 4 | 2 | high | none | none | none |
| 37* | p-Hydroxy-benzoic acid methyl ester | 7456 | 152.149 | 1.2269 | 3 | 1 | none | none | none | none |
| 38* | Chlorogenic acid methyl ester | 6,476,139 | 368.337 | −0.3406 | 9 | 5 | none | none | none | none |
| 39 | Cryptochlorogenic acid | 9,798,666 | 354.31 | −0.7685 | 9 | 6 | none | none | none | none |
| 40 | Neochlorogenic acid | 5,280,633 | 354.31 | −0.7685 | 9 | 6 | none | none | none | none |
| 41 | Procyanidin B | 122,738 | 578.524 | 2.3016 | 12 | 10 | none | none | high | none |
| 42* | Catechin | 73,160 | 290.27 | 1.5087 | 6 | 5 | none | none | none | none |
| 43* | Quinic acid | 6508 | 192.166 | −2.3347 | 6 | 5 | none | none | none | none |
| 44 | Caffeic acid | 689,043 | 180.159 | 0.7825 | 4 | 3 | high | high | high | none |
| 45* | cis-Methyl ferulate | 10,176,654 | 208.212 | 1.4861 | 4 | 1 | none | none | none | none |
| 46* | trans-Methyl ferulate | 5,357,283 | 208.212 | 1.4861 | 4 | 1 | none | none | none | none |
| 47* | Methyl vanillate | 19,844 | 182.174 | 1.1569 | 4 | 1 | none | none | none | none |
| 48 | Vanillin | 1183 | 152.149 | 1.1772 | 3 | 1 | high | none | high | high |
| 49* | Houttuynamide A | 44,521,377 | 273.287 | 1.9095 | 5 | 4 | none | none | none | none |
1: Molecular weight in g/mol; 2: Partition coefficient between n-octanol and water; 3: Hydrogen bond acceptor; 4: Hydrogen bond donor