NPASS Compound

Natural Product: NPC600672

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 228234 0 0 0 0 0 0 0 0999 V2000 18.7325 6.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2799 6.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8273 6.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3747 5.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9221 5.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4696 4.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4337 3.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1069 2.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4529 0.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4529 -0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1069 -2.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4337 -3.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4696 -4.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2664 -5.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8891 -5.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4118 -6.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4991 -7.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9144 -6.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 -5.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 -4.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 -3.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -2.7086 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 1.5000 0.0000 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 1.2630 3.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 4.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 5.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 6.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 7.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 8.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 10.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 7.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 6.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9144 6.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4118 6.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8891 6.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2664 5.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8532 7.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3402 8.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3402 10.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 9.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 9.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8988 8.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 7.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 5.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 6.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2991 7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 8.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6511 10.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 11.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 10.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3407 11.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 12.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 13.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4614 13.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6984 14.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6130 15.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 16.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 9.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5072 8.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7442 9.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6939 10.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0962 12.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 13.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 15.2442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5488 12.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7858 13.4758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6695 14.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4052 15.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9065 15.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1436 16.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0581 17.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2097 18.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 11.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9523 10.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1968 10.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3131 8.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 8.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 6.5954 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 -2.1595 1.8121 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 O 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 -4.1371 1.0468 0.0000 O 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 -6.3567 -2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1719 -0.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1360 0.8828 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 -0.4895 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -5.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -7.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 -8.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -10.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 -7.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -9.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -10.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 -10.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 -11.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5579 -12.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 -12.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 -13.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 -7.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 -6.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1851 7.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3583 8.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1066 5.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9057 7.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6541 4.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2015 4.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4532 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7489 4.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0006 7.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6367 3.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7278 6.7514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5771 6.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9335 3.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3664 4.9156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6007 2.2639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2854 3.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8749 0.4635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7265 1.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7265 -1.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8749 -0.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1635 -3.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6007 -1.8823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2163 -4.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9187 -3.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9359 -5.9339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8657 -5.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -6.8988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4984 -6.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4868 -7.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8906 -7.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -6.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -4.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 -2.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -3.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 -2.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 2.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 4.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 4.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 8.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 7.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 8.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 8.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 10.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 7.5001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 7.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3486 6.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8365 8.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7032 11.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7956 10.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0159 11.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8367 10.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1016 11.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 9.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7826 5.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 6.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 6.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 10.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 13.2236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0393 11.6119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 12.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 12.0378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5840 12.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6934 15.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3498 16.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0284 13.9538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 16.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 14.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 17.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0016 17.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 15.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 11.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0161 8.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 12.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4754 13.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5008 13.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8586 16.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6419 14.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7550 14.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3806 17.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9920 15.4311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4523 17.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1825 18.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5992 16.7081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3613 19.5307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4467 19.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9727 17.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4713 12.7768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1893 11.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6898 9.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6663 7.9689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 8.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3376 6.2950 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 -2.4200 3.2893 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 -4.2435 -2.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5058 -3.3437 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 -7.4538 -1.3565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4299 -1.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1489 0.8308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1002 2.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9870 1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2851 -0.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 -3.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -6.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 -8.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7028 -9.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 -10.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -9.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7428 -10.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5220 -13.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7069 -11.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -13.9450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2615 -13.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 -11.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -14.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 -14.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -12.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9904 -8.6507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7935 -5.7372 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 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 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 28 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 34 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 52 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 64 67 1 0 67 68 1 0 68 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 71 73 1 0 73 74 1 0 67 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 60 79 1 0 79 80 1 0 25 81 1 0 81 82 1 0 81 83 1 0 83 84 1 0 84 85 1 0 85 86 2 0 85 87 1 0 87 88 1 0 87 89 1 0 89 90 1 0 83 91 1 0 91 92 1 0 20 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 94 97 1 0 97 98 1 0 98 99 1 0 99100 2 0 99101 1 0 101102 1 0 101103 1 0 103104 1 0 97105 1 0 105106 1 0 38 6 1 0 79 48 1 0 105 19 1 0 91 23 1 0 46 27 1 0 77 62 1 0 44 36 1 0 1107 1 0 1108 1 0 1109 1 0 2110 1 0 2111 1 0 3112 1 0 3113 1 0 4114 1 0 4115 1 0 5116 1 0 5117 1 0 6118 1 1 7119 1 0 7120 1 0 8121 1 0 8122 1 0 9123 1 0 9124 1 0 10125 1 0 10126 1 0 11127 1 0 11128 1 0 12129 1 0 12130 1 0 13131 1 0 13132 1 0 14133 1 0 14134 1 0 15135 1 0 15136 1 0 19137 1 1 20138 1 6 22139 1 0 22140 1 0 23141 1 1 25142 1 1 27143 1 6 28144 1 1 29145 1 0 30146 1 6 31147 1 0 31148 1 0 32149 1 0 34150 1 6 36151 1 1 37152 1 6 40153 1 6 41154 1 0 41155 1 0 41156 1 0 42157 1 1 43158 1 0 44159 1 6 45160 1 0 46161 1 6 48162 1 1 50163 1 6 51164 1 0 51165 1 0 51166 1 0 52167 1 1 56168 1 1 57169 1 0 57170 1 0 57171 1 0 58172 1 0 58173 1 0 59174 1 0 59175 1 0 59176 1 0 60177 1 6 62178 1 1 64179 1 1 65180 1 0 65181 1 0 66182 1 0 67183 1 6 71184 1 1 72185 1 0 72186 1 0 72187 1 0 73188 1 0 73189 1 0 74190 1 0 74191 1 0 74192 1 0 75193 1 1 76194 1 0 77195 1 6 78196 1 0 79197 1 6 80198 1 0 81199 1 6 82200 1 0 83201 1 1 87202 1 6 88203 1 0 88204 1 0 88205 1 0 89206 1 0 89207 1 0 90208 1 0 90209 1 0 90210 1 0 91211 1 6 92212 1 0 94213 1 6 95214 1 0 95215 1 0 96216 1 0 97217 1 1 101218 1 6 102219 1 0 102220 1 0 102221 1 0 103222 1 0 103223 1 0 104224 1 0 104225 1 0 104226 1 0 105227 1 6 106228 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 NPC600672 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	25719
0.1-0.2	21845
0.2-0.3	1990
0.3-0.4	178
0.4-0.5	43
0.5-0.6	64
0.6-0.7	10
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9072	High Similarity	NPC611287
0.8269	Intermediate Similarity	NPC610997
0.7714	Intermediate Similarity	NPC610996
0.7248	Intermediate Similarity	NPC600721
0.7248	Intermediate Similarity	NPC605872
0.7117	Intermediate Similarity	NPC600940
0.6286	Remote Similarity	NPC224953
0.6139	Remote Similarity	NPC478734
0.6117	Remote Similarity	NPC146992
0.6117	Remote Similarity	NPC85759
0.6095	Remote Similarity	NPC483170
0.6091	Remote Similarity	NPC475241
0.6078	Remote Similarity	NPC477344
0.6019	Remote Similarity	NPC478733
0.6	Remote Similarity	NPC294748
0.6	Remote Similarity	NPC119583
0.5981	Remote Similarity	NPC183888
0.5981	Remote Similarity	NPC184915
0.5981	Remote Similarity	NPC126685
0.5962	Remote Similarity	NPC479061
0.5905	Remote Similarity	NPC297768
0.5905	Remote Similarity	NPC472205
0.5905	Remote Similarity	NPC479060
0.5888	Remote Similarity	NPC169345
0.5888	Remote Similarity	NPC238056
0.5888	Remote Similarity	NPC115013
0.5872	Remote Similarity	NPC44782
0.5794	Remote Similarity	NPC476087
0.5794	Remote Similarity	NPC475667
0.5748	Remote Similarity	NPC147032
0.5741	Remote Similarity	NPC478732
0.5714	Remote Similarity	NPC109887
0.5701	Remote Similarity	NPC143421
0.5701	Remote Similarity	NPC307400
0.5701	Remote Similarity	NPC27289
0.5688	Remote Similarity	NPC259294
0.5688	Remote Similarity	NPC475270
0.5688	Remote Similarity	NPC475327
0.566	Remote Similarity	NPC60849
0.5656	Remote Similarity	NPC472352
0.5648	Remote Similarity	NPC238264
0.5648	Remote Similarity	NPC477345
0.5636	Remote Similarity	NPC472200
0.5636	Remote Similarity	NPC123204
0.5607	Remote Similarity	NPC477319
0.5596	Remote Similarity	NPC290012
0.5586	Remote Similarity	NPC269318
0.5556	Remote Similarity	NPC472204
0.5524	Remote Similarity	NPC89843
0.5524	Remote Similarity	NPC477331
0.5455	Remote Similarity	NPC477317
0.5455	Remote Similarity	NPC477318
0.544	Remote Similarity	NPC471024
0.54	Remote Similarity	NPC606819
0.5398	Remote Similarity	NPC475164
0.5364	Remote Similarity	NPC478726
0.5333	Remote Similarity	NPC22742
0.5333	Remote Similarity	NPC477346
0.5327	Remote Similarity	NPC479059
0.5327	Remote Similarity	NPC477326
0.5315	Remote Similarity	NPC478731
0.5273	Remote Similarity	NPC478730
0.5229	Remote Similarity	NPC267592
0.5217	Remote Similarity	NPC473605
0.5217	Remote Similarity	NPC475375
0.5185	Remote Similarity	NPC158302
0.5182	Remote Similarity	NPC479058
0.5175	Remote Similarity	NPC477347
0.5164	Remote Similarity	NPC10883
0.513	Remote Similarity	NPC478728
0.5091	Remote Similarity	NPC478722
0.5086	Remote Similarity	NPC478727
0.5047	Remote Similarity	NPC113745
0.5047	Remote Similarity	NPC477320
0.5047	Remote Similarity	NPC477323
0.5047	Remote Similarity	NPC477325
0.5047	Remote Similarity	NPC609436
0.5045	Remote Similarity	NPC173328
0.5043	Remote Similarity	NPC477348
0.5041	Remote Similarity	NPC290276

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC600672 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7585
0.1-0.2	1518
0.2-0.3	47
0.3-0.4	0
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