NPASS Compound

Natural Product: NPC606896

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 240244 0 0 0 0 0 0 0 0999 V2000 13.9660 -1.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4296 -0.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8931 1.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3197 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4665 1.4864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3518 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4825 -1.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9252 0.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4986 1.4097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1867 2.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3015 3.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7602 3.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 3.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2966 1.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8331 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2237 4.7671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2200 5.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 5.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6835 7.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1470 8.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6106 10.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0741 11.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0704 12.7028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5684 11.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 7.7719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 6.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 7.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4541 5.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 3.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9213 5.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 4.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 2.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 3.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5889 2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 2.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 3.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 2.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 -1.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -1.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 -0.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 4.7179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 5.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 7.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3553 5.6170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3566 2.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2245 3.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8238 2.7613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2873 4.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7139 3.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8608 4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6320 3.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5489 6.1186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1223 6.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6588 5.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6957 7.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5858 8.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0531 8.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5821 9.1235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0457 10.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4723 10.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5092 11.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6191 11.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5044 10.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3072 12.4808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8806 12.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4540 13.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2253 12.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1422 14.8751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7156 15.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1791 16.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6426 18.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1062 19.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1025 20.7331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5734 19.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2521 13.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3842 12.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7848 13.6002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3213 12.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 11.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 10.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 9.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 12.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 14.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 11.6334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 10.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 9.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 8.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 10.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 11.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 12.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 11.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 14.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5846 14.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 13.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 15.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 16.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 16.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 17.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 17.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 18.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 19.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 18.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 19.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 21.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 19.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 21.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 22.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 22.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 20.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 19.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 18.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 17.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 18.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 19.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 20.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5025 -3.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3926 -2.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4936 -1.5441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9332 -0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7890 -1.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7462 0.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0335 -0.9131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1146 1.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9781 2.9047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3887 2.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4617 -0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5145 0.2777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9070 4.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 2.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7971 5.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5687 1.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 2.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3696 -0.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 0.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1925 -0.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6909 5.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1101 6.8449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5736 8.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 9.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1840 10.6251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0371 9.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5339 14.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7222 12.0452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 9.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7135 2.3347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 3.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 3.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3885 5.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4097 4.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9737 7.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 6.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 1.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 4.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 1.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 5.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6624 3.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 0.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 -2.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -2.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 -0.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 5.3519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 8.6879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0143 7.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 6.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6842 1.5326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7509 5.6145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1405 3.2608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1775 5.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4278 2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6636 7.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0248 3.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1863 5.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9308 4.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2691 7.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0618 5.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8003 8.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1149 8.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8988 9.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1062 11.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3677 8.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9727 13.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9816 11.6905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2372 12.7716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4219 13.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5945 11.4719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3442 14.3709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3709 15.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 15.6248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7525 17.2287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6516 16.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3706 18.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0692 17.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5660 22.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7543 20.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 14.7149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1745 11.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4617 10.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5429 12.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 10.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 10.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 7.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 9.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 9.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 10.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 8.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 8.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 7.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 9.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 11.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 13.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 14.9288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 11.9166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 13.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 12.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3253 15.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7275 13.9816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 16.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 15.7557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8234 16.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 18.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 19.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 20.6641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 20.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 18.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 18.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 22.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 23.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 20.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 24.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 19.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 21.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 17.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3216 16.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2454 17.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8824 20.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 22.0158 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 3 5 1 6 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 12 16 1 1 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 19 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 34 45 1 0 45 46 1 0 46 47 1 0 46 48 2 0 3 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 54 55 2 0 54 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 57 60 1 0 60 61 2 0 60 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 63 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 76 78 2 0 73 79 1 0 79 80 2 0 79 81 1 0 82 81 1 6 82 83 1 0 82 84 1 0 84 85 1 0 82 86 1 0 86 87 2 0 86 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 90 92 1 0 92 93 1 0 93 94 1 0 94 95 2 0 94 96 1 0 96 97 1 0 97 98 1 0 97 99 1 0 97100 1 0 100101 2 0 100102 1 0 102103 1 0 103104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 2 0 107109 1 0 109110 1 0 110111 1 0 111112 1 0 110113 1 0 113114 1 0 114115 2 0 115116 1 0 116117 2 0 117118 1 0 118119 2 0 44 36 1 0 93 88 1 0 106102 1 0 119114 1 0 44 39 1 0 1120 1 0 1121 1 0 1122 1 0 2123 1 0 2124 1 0 4125 1 0 4126 1 0 4127 1 0 5128 1 0 8129 1 0 8130 1 0 9131 1 0 13132 1 0 13133 1 0 13134 1 0 14135 1 0 14136 1 0 15137 1 0 15138 1 0 15139 1 0 16140 1 0 19141 1 6 20142 1 0 20143 1 0 21144 1 0 21145 1 0 23146 1 0 23147 1 0 25148 1 0 29149 1 0 29150 1 0 29151 1 0 30152 1 0 30153 1 0 30154 1 0 31155 1 0 34156 1 1 35157 1 0 35158 1 0 37159 1 0 38160 1 0 40161 1 0 41162 1 0 42163 1 0 43164 1 0 45165 1 0 47166 1 0 47167 1 0 47168 1 0 51169 1 0 52170 1 1 53171 1 0 53172 1 0 53173 1 0 56174 1 0 58175 1 0 58176 1 0 58177 1 0 59178 1 0 59179 1 0 59180 1 0 62181 1 0 64182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 65187 1 0 68188 1 0 69189 1 0 69190 1 0 72191 1 0 73192 1 1 74193 1 0 74194 1 0 75195 1 0 75196 1 0 77197 1 0 77198 1 0 81199 1 0 83200 1 0 83201 1 0 83202 1 0 84203 1 0 84204 1 0 85205 1 0 85206 1 0 85207 1 0 89208 1 0 89209 1 0 90210 1 1 91211 1 0 92212 1 0 92213 1 0 93214 1 6 96215 1 0 98216 1 0 98217 1 0 98218 1 0 99219 1 0 99220 1 0 99221 1 0 103222 1 0 103223 1 0 104224 1 0 104225 1 0 105226 1 0 105227 1 0 106228 1 6 109229 1 0 110230 1 1 111231 1 0 111232 1 0 112233 1 0 113234 1 0 113235 1 0 115236 1 0 116237 1 0 117238 1 0 118239 1 0 119240 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 NPC606896 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	31166
0.1-0.2	17743
0.2-0.3	760
0.3-0.4	143
0.4-0.5	25
0.5-0.6	10
0.6-0.7	6
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.984	High Similarity	NPC606456
0.96	High Similarity	NPC605005
0.952	High Similarity	NPC609932
0.9444	High Similarity	NPC610934
0.9048	High Similarity	NPC602884
0.6714	Remote Similarity	NPC600031
0.6493	Remote Similarity	NPC600509
0.6444	Remote Similarity	NPC605605
0.6194	Remote Similarity	NPC610887
0.6148	Remote Similarity	NPC602163
0.6014	Remote Similarity	NPC608940
0.5971	Remote Similarity	NPC601005
0.5899	Remote Similarity	NPC604070
0.5857	Remote Similarity	NPC607051
0.5857	Remote Similarity	NPC607671
0.5827	Remote Similarity	NPC602086
0.5625	Remote Similarity	NPC605521
0.5586	Remote Similarity	NPC600030
0.5571	Remote Similarity	NPC611827
0.5147	Remote Similarity	NPC601650
0.5109	Remote Similarity	NPC605643

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC606896 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4920
0.1-0.2	4130
0.2-0.3	98
0.3-0.4	2
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