NPASS Compound

Natural Product: NPC611170

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 186194 0 0 0 0 0 0 0 0999 V2000 5.5105 17.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 17.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 19.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 16.6611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 16.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 16.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 14.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 13.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 13.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 11.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 10.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 9.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 8.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 7.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 6.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 4.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 4.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 5.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 7.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 8.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 6.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 -3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -1.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 -0.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 -2.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7495 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7532 -3.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2130 -0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 11.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 11.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 12.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 11.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5491 12.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0482 12.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5473 12.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3422 11.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4569 12.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8835 11.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1954 10.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9902 8.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0806 9.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3764 7.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6541 9.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1550 9.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4508 8.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8773 7.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1892 6.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9841 5.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7790 3.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0745 5.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3703 3.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6479 5.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1488 5.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3360 7.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5412 8.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7579 13.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4621 15.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 14.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 15.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 14.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 14.0543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8911 15.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 16.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 15.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 12.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 14.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 17.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 18.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 18.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5101 18.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 19.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 20.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 18.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 19.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0096 17.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5629 19.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 16.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 15.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 15.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 15.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 14.7855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 13.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 14.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 9.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 9.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 7.6749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 9.0715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4094 5.2527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 6.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 4.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 5.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 3.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 3.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 1.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 5.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8354 4.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 5.9014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 9.6266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 7.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 9.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 5.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 7.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 5.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 2.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5047 0.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -1.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -1.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 -2.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 -0.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -2.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 -5.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 -3.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1888 -3.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -0.4238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -3.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 -4.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7569 -4.6258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8679 -2.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6385 -4.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6766 0.4568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6396 -1.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7865 -0.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 -0.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 1.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 -1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 0.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 4.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 3.2733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 9.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 13.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8610 10.7925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9175 10.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1790 13.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0303 10.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3826 11.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0923 13.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5861 10.7272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4893 8.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2627 8.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4555 6.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8109 8.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 9.1718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6381 6.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8184 4.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3436 5.6794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2781 3.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1351 4.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1652 2.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4392 4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 6.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 6.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0421 8.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2303 13.4589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8282 16.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 15.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 17.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 15.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 13.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 17.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 17.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 16.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 12.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 14.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 20.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 20.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 17.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2144 20.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 20.1078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 21.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 17.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 19.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 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 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 19 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 2 3 36 37 1 0 36 38 1 0 29 39 1 0 39 40 1 6 39 41 1 0 41 42 1 0 11 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 61 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 47 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 72 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 76 78 2 0 43 79 1 0 79 80 1 0 6 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 82 85 1 0 85 86 1 0 85 87 1 0 87 88 1 0 87 5 1 0 79 8 1 0 23 13 1 0 39 26 1 0 74 45 1 0 22 16 1 0 57 50 1 0 68 59 1 0 42 18 1 0 1 89 1 0 1 90 1 0 1 91 1 0 4 92 1 0 5 93 1 6 6 94 1 1 8 95 1 1 9 96 1 0 9 97 1 0 11 98 1 6 13 99 1 1 14100 1 0 14101 1 0 15102 1 0 15103 1 0 17104 1 0 17105 1 0 17106 1 0 20107 1 0 20108 1 0 21109 1 0 21110 1 0 22111 1 1 24112 1 0 24113 1 0 24114 1 0 25115 1 0 25116 1 0 25117 1 0 26118 1 0 27119 1 0 27120 1 0 28121 1 0 28122 1 0 29123 1 1 30124 1 1 31125 1 0 31126 1 0 31127 1 0 32128 1 0 32129 1 0 35130 1 0 37131 1 0 37132 1 0 37133 1 0 38134 1 0 38135 1 0 38136 1 0 40137 1 0 40138 1 0 40139 1 0 41140 1 0 41141 1 0 42142 1 0 42143 1 0 43144 1 1 45145 1 1 47146 1 1 48147 1 0 48148 1 0 50149 1 6 52150 1 0 52151 1 0 53152 1 1 54153 1 0 55154 1 6 56155 1 0 57156 1 1 59157 1 6 61158 1 6 62159 1 0 62160 1 0 63161 1 0 64162 1 6 65163 1 0 66164 1 1 67165 1 0 68166 1 1 69167 1 0 70168 1 6 71169 1 0 72170 1 1 73171 1 0 74172 1 6 75173 1 0 77174 1 0 77175 1 0 77176 1 0 79177 1 6 80178 1 0 82179 1 1 83180 1 0 83181 1 0 84182 1 0 85183 1 1 86184 1 0 87185 1 1 88186 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 NPC611170 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	20641
0.1-0.2	25612
0.2-0.3	2833
0.3-0.4	721
0.4-0.5	37
0.5-0.6	6
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8991	High Similarity	NPC605900
0.7083	Intermediate Similarity	NPC302276
0.7	Intermediate Similarity	NPC162910
0.6953	Remote Similarity	NPC600570
0.6614	Remote Similarity	NPC600292
0.6614	Remote Similarity	NPC610185
0.6356	Remote Similarity	NPC180770
0.619	Remote Similarity	NPC265908
0.5606	Remote Similarity	NPC193579
0.5564	Remote Similarity	NPC298469
0.5217	Remote Similarity	NPC244380
0.5217	Remote Similarity	NPC61717
0.5036	Remote Similarity	NPC298067
0.5036	Remote Similarity	NPC214821

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC611170 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6458
0.1-0.2	2620
0.2-0.3	71
0.3-0.4	1
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