NPASS Compound

Natural Product: NPC600446

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 2D 190194 0 0 0 0 0 0 0 0999 V2000 16.6983 11.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5493 10.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4002 9.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2511 8.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1021 7.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9530 6.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 5.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6549 4.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5058 3.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3567 2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 -1.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -7.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -8.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -9.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 -10.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 -10.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -11.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -11.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 -11.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 -11.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -10.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6031 -10.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0803 -9.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5575 -9.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0347 -9.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5119 -9.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9891 -8.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4663 -8.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9435 -8.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4207 -8.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9338 -6.5992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3849 -9.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8621 -8.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -10.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -10.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -11.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -8.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -5.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -4.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3882 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7181 5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 4.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 4.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 7.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 9.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 6.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 7.6590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 5.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8474 12.0213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7342 12.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6625 9.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5851 11.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5135 8.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3644 7.9797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4360 10.2779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2870 9.3137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2153 7.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0663 6.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1379 8.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9888 7.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9172 5.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7681 4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8398 6.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6907 5.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6191 3.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5416 4.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4700 2.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 3.5286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3209 1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1719 0.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 2.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -0.8169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -3.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -1.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4402 -2.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8814 -2.5425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8268 -5.6879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 -5.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -6.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 -7.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 -12.0907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -9.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4319 -12.3511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 -9.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 -12.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 -10.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 -12.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -10.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -13.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 -12.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -10.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -13.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3863 -11.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8654 -8.8758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3426 -8.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8635 -11.5697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3407 -11.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8198 -8.3548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2970 -8.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8179 -11.0488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2952 -10.7883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7742 -7.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2514 -7.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7724 -10.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2496 -10.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7286 -7.3129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2058 -7.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7268 -10.0069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6831 -6.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2040 -9.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3393 -8.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1226 -10.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6017 -7.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 -11.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -12.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 -12.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 -10.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -10.8472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -9.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -8.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 -6.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -5.9644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -3.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -5.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -2.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 -1.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 0.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 -2.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 2.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 3.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7286 2.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7977 4.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9012 2.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0508 5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2070 5.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 7.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 7.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 8.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 6.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 5.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 1.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 2.5425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7388 6.3647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 8.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 7.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 9.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 8.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7702 7.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 6.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8672 6.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5481 4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7702 2.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 28 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 26 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 23 54 1 0 54 55 1 0 55 56 1 0 16 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 60 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 76 79 1 0 79 80 1 0 79 81 1 0 81 82 1 0 81 83 1 0 83 84 1 0 72 15 1 0 83 74 1 0 55 18 1 0 70 62 1 0 52 25 1 0 1 85 1 0 1 86 1 0 1 87 1 0 2 88 1 0 2 89 1 0 3 90 1 0 3 91 1 0 4 92 1 0 4 93 1 0 5 94 1 0 5 95 1 0 6 96 1 0 6 97 1 0 7 98 1 0 7 99 1 0 8100 1 0 8101 1 0 9102 1 0 9103 1 0 10104 1 0 10105 1 0 11106 1 0 11107 1 0 15108 1 6 16109 1 1 18110 1 1 19111 1 6 20112 1 0 21113 1 6 22114 1 0 23115 1 1 25116 1 6 26117 1 1 28118 1 1 29119 1 0 29120 1 0 30121 1 0 30122 1 0 31123 1 0 31124 1 0 32125 1 0 32126 1 0 33127 1 0 33128 1 0 33129 1 0 34130 1 0 34131 1 0 35132 1 0 35133 1 0 36134 1 0 36135 1 0 37136 1 0 37137 1 0 38138 1 0 38139 1 0 39140 1 0 39141 1 0 40142 1 0 40143 1 0 41144 1 0 41145 1 0 42146 1 0 42147 1 0 46148 1 0 46149 1 0 46150 1 0 48151 1 1 49152 1 0 49153 1 0 49154 1 0 50155 1 1 51156 1 0 52157 1 1 53158 1 0 55159 1 6 56160 1 0 56161 1 0 56162 1 0 58163 1 6 59164 1 0 59165 1 0 59166 1 0 60167 1 1 62168 1 1 64169 1 6 65170 1 0 65171 1 0 65172 1 0 66173 1 1 67174 1 0 68175 1 6 69176 1 0 70177 1 6 71178 1 0 72179 1 6 74180 1 1 76181 1 1 77182 1 0 77183 1 0 78184 1 0 79185 1 6 80186 1 0 81187 1 1 82188 1 0 83189 1 6 84190 1 0 M END

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC600446 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	22195
0.1-0.2	23290
0.2-0.3	3664
0.3-0.4	547
0.4-0.5	50
0.5-0.6	44
0.6-0.7	37
0.7-0.8	0
0.8-0.85	4
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC605013
0.9296	High Similarity	NPC281563
0.8205	Intermediate Similarity	NPC477326
0.8182	Intermediate Similarity	NPC604005
0.8182	Intermediate Similarity	NPC605014
0.8101	Intermediate Similarity	NPC109887
0.7867	Intermediate Similarity	NPC477350
0.7821	Intermediate Similarity	NPC113745
0.7821	Intermediate Similarity	NPC477320
0.7821	Intermediate Similarity	NPC477323
0.7821	Intermediate Similarity	NPC477325
0.7821	Intermediate Similarity	NPC609436
0.7532	Intermediate Similarity	NPC146380
0.7529	Intermediate Similarity	NPC183888
0.7381	Intermediate Similarity	NPC472204
0.7368	Intermediate Similarity	NPC606819
0.7349	Intermediate Similarity	NPC267592
0.7326	Intermediate Similarity	NPC224953
0.7326	Intermediate Similarity	NPC259294
0.7326	Intermediate Similarity	NPC126685
0.7262	Intermediate Similarity	NPC472205
0.7176	Intermediate Similarity	NPC307400
0.7176	Intermediate Similarity	NPC27289
0.716	Intermediate Similarity	NPC22742
0.716	Intermediate Similarity	NPC477349
0.716	Intermediate Similarity	NPC477346
0.7143	Intermediate Similarity	NPC478729
0.7126	Intermediate Similarity	NPC184915
0.7108	Intermediate Similarity	NPC477344
0.7059	Intermediate Similarity	NPC477319
0.6988	Remote Similarity	NPC478734
0.6977	Remote Similarity	NPC143421
0.6977	Remote Similarity	NPC119583
0.6966	Remote Similarity	NPC44782
0.6914	Remote Similarity	NPC477329
0.6897	Remote Similarity	NPC483170
0.6854	Remote Similarity	NPC123204
0.6824	Remote Similarity	NPC478733
0.6818	Remote Similarity	NPC290012
0.6818	Remote Similarity	NPC115013
0.679	Remote Similarity	NPC477328
0.679	Remote Similarity	NPC477330
0.6786	Remote Similarity	NPC89843
0.6667	Remote Similarity	NPC297768
0.6552	Remote Similarity	NPC146992
0.6552	Remote Similarity	NPC85759
0.6517	Remote Similarity	NPC238264
0.6517	Remote Similarity	NPC477345
0.6495	Remote Similarity	NPC28069
0.6495	Remote Similarity	NPC77651
0.6484	Remote Similarity	NPC472200
0.6444	Remote Similarity	NPC169345
0.6404	Remote Similarity	NPC294748
0.6395	Remote Similarity	NPC477331
0.6395	Remote Similarity	NPC477332
0.6264	Remote Similarity	NPC238056
0.6264	Remote Similarity	NPC477317
0.6264	Remote Similarity	NPC477318
0.6176	Remote Similarity	NPC471025
0.617	Remote Similarity	NPC478728
0.6139	Remote Similarity	NPC290276
0.6111	Remote Similarity	NPC478724
0.6105	Remote Similarity	NPC478727
0.6071	Remote Similarity	NPC475425
0.6036	Remote Similarity	NPC147032
0.6	Remote Similarity	NPC478722
0.6	Remote Similarity	NPC478725
0.596	Remote Similarity	NPC124878
0.596	Remote Similarity	NPC231888
0.5934	Remote Similarity	NPC173328
0.5934	Remote Similarity	NPC478723
0.5914	Remote Similarity	NPC478731
0.59	Remote Similarity	NPC35338
0.59	Remote Similarity	NPC204214
0.59	Remote Similarity	NPC92283
0.587	Remote Similarity	NPC478730
0.587	Remote Similarity	NPC186992
0.5833	Remote Similarity	NPC471024
0.5825	Remote Similarity	NPC10121
0.5825	Remote Similarity	NPC198918
0.5825	Remote Similarity	NPC10883
0.5824	Remote Similarity	NPC479061
0.5806	Remote Similarity	NPC476087
0.5806	Remote Similarity	NPC475667
0.5806	Remote Similarity	NPC478726
0.5794	Remote Similarity	NPC471026
0.5789	Remote Similarity	NPC163409
0.5778	Remote Similarity	NPC158302
0.5761	Remote Similarity	NPC479060
0.5745	Remote Similarity	NPC478732
0.5743	Remote Similarity	NPC63404
0.5684	Remote Similarity	NPC475270
0.5684	Remote Similarity	NPC475327
0.5657	Remote Similarity	NPC475241
0.5625	Remote Similarity	NPC475525
0.5625	Remote Similarity	NPC475540
0.5604	Remote Similarity	NPC479059
0.56	Remote Similarity	NPC206823
0.5567	Remote Similarity	NPC476066
0.551	Remote Similarity	NPC475164
0.5505	Remote Similarity	NPC472352
0.5455	Remote Similarity	NPC473605
0.5455	Remote Similarity	NPC475375
0.5269	Remote Similarity	NPC216883
0.5263	Remote Similarity	NPC479058
0.5263	Remote Similarity	NPC476781
0.5253	Remote Similarity	NPC269318
0.5158	Remote Similarity	NPC60849
0.5135	Remote Similarity	NPC600940
0.5132	Remote Similarity	NPC241265
0.5104	Remote Similarity	NPC44682

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC600446 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7331
0.1-0.2	1723
0.2-0.3	92
0.3-0.4	4
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data