NPASS Compound

Natural Product: NPC600940

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 243249 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 10.5991 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 7.2212 5.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5524 6.6396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3374 4.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4537 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8329 4.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3284 4.6853 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 -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 -1.6386 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -3.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 -6.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -5.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5949 -6.9553 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 10.2956 6.9010 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 9.8228 15.6404 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 9.1007 16.0926 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 10.8527 14.9743 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 5.8420 4.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5699 1.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 2.8411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9522 2.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1306 3.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2605 6.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8076 4.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4447 3.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7560 6.1231 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 -7.4538 -1.3565 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 -7.4299 -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 0.0991 -4.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -8.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 -7.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3803 -6.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 -4.0437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 -5.9991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 -7.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -4.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 -8.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 -7.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -8.3133 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 67 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 60 73 1 0 73 74 1 0 74 75 1 0 75 76 2 0 75 77 1 0 77 78 1 0 77 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 92 93 1 0 93 94 2 0 93 95 1 0 95 96 1 0 95 97 1 0 97 98 1 0 97 99 1 0 20100 1 0 100101 1 0 101102 1 0 102103 1 0 101104 1 0 104105 1 0 105106 1 0 106107 2 0 106108 1 0 108109 1 0 108110 1 0 110111 1 0 104112 1 0 112113 1 0 38 6 1 0 73 48 1 0 112 19 1 0 91 23 1 0 46 27 1 0 71 62 1 0 44 36 1 0 1114 1 0 1115 1 0 1116 1 0 2117 1 0 2118 1 0 3119 1 0 3120 1 0 4121 1 0 4122 1 0 5123 1 0 5124 1 0 6125 1 1 7126 1 0 7127 1 0 8128 1 0 8129 1 0 9130 1 0 9131 1 0 10132 1 0 10133 1 0 11134 1 0 11135 1 0 12136 1 0 12137 1 0 13138 1 0 13139 1 0 14140 1 0 14141 1 0 15142 1 0 15143 1 0 19144 1 1 20145 1 6 22146 1 0 22147 1 0 23148 1 1 25149 1 1 27150 1 6 28151 1 1 29152 1 0 30153 1 6 31154 1 0 31155 1 0 32156 1 0 34157 1 6 36158 1 1 37159 1 6 40160 1 6 41161 1 0 41162 1 0 41163 1 0 42164 1 1 43165 1 0 44166 1 6 45167 1 0 46168 1 6 48169 1 1 50170 1 6 51171 1 0 51172 1 0 51173 1 0 52174 1 1 56175 1 1 57176 1 0 57177 1 0 57178 1 0 58179 1 0 58180 1 0 59181 1 0 59182 1 0 59183 1 0 60184 1 6 62185 1 1 64186 1 1 65187 1 0 65188 1 0 66189 1 0 67190 1 6 68191 1 0 69192 1 1 70193 1 0 71194 1 6 72195 1 0 73196 1 6 77197 1 1 78198 1 0 78199 1 0 78200 1 0 79201 1 0 79202 1 0 80203 1 0 80204 1 0 80205 1 0 81206 1 6 82207 1 0 83208 1 1 87209 1 6 88210 1 0 88211 1 0 88212 1 0 89213 1 0 89214 1 0 90215 1 0 90216 1 0 90217 1 0 91218 1 6 95219 1 6 96220 1 0 96221 1 0 96222 1 0 97223 1 6 98224 1 0 98225 1 0 98226 1 0 99227 1 0 101228 1 6 102229 1 0 102230 1 0 103231 1 0 104232 1 1 108233 1 6 109234 1 0 109235 1 0 109236 1 0 110237 1 0 110238 1 0 111239 1 0 111240 1 0 111241 1 0 112242 1 6 113243 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 NPC600940 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	26893
0.1-0.2	19866
0.2-0.3	2746
0.3-0.4	229
0.4-0.5	18
0.5-0.6	64
0.6-0.7	27
0.7-0.8	0
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8641	High Similarity	NPC600721
0.8641	High Similarity	NPC605872
0.8447	Intermediate Similarity	NPC610996
0.7664	Intermediate Similarity	NPC611287
0.7636	Intermediate Similarity	NPC610997
0.7228	Intermediate Similarity	NPC238056
0.7117	Intermediate Similarity	NPC600672
0.6832	Remote Similarity	NPC146992
0.6832	Remote Similarity	NPC85759
0.6699	Remote Similarity	NPC294748
0.6667	Remote Similarity	NPC224953
0.6635	Remote Similarity	NPC478726
0.6381	Remote Similarity	NPC472204
0.6355	Remote Similarity	NPC126685
0.633	Remote Similarity	NPC478728
0.6306	Remote Similarity	NPC475241
0.6286	Remote Similarity	NPC297768
0.6273	Remote Similarity	NPC478727
0.6214	Remote Similarity	NPC89843
0.6214	Remote Similarity	NPC477331
0.6214	Remote Similarity	NPC477332
0.6204	Remote Similarity	NPC183888
0.6204	Remote Similarity	NPC184915
0.619	Remote Similarity	NPC478722
0.619	Remote Similarity	NPC478725
0.6176	Remote Similarity	NPC22742
0.6176	Remote Similarity	NPC477346
0.6132	Remote Similarity	NPC478723
0.6132	Remote Similarity	NPC478724
0.6091	Remote Similarity	NPC269318
0.6091	Remote Similarity	NPC44782
0.6075	Remote Similarity	NPC119583
0.6019	Remote Similarity	NPC483170
0.6	Remote Similarity	NPC472200
0.5981	Remote Similarity	NPC173328
0.5963	Remote Similarity	NPC115013
0.5926	Remote Similarity	NPC186992
0.5905	Remote Similarity	NPC478734
0.5849	Remote Similarity	NPC158302
0.5818	Remote Similarity	NPC169345
0.5818	Remote Similarity	NPC478732
0.5814	Remote Similarity	NPC147032
0.5794	Remote Similarity	NPC109887
0.5794	Remote Similarity	NPC478733
0.578	Remote Similarity	NPC143421
0.5766	Remote Similarity	NPC259294
0.5766	Remote Similarity	NPC475270
0.5766	Remote Similarity	NPC475327
0.575	Remote Similarity	NPC290276
0.5727	Remote Similarity	NPC476087
0.5727	Remote Similarity	NPC475667
0.5701	Remote Similarity	NPC477344
0.5688	Remote Similarity	NPC472205
0.5688	Remote Similarity	NPC477319
0.5676	Remote Similarity	NPC290012
0.566	Remote Similarity	NPC604005
0.566	Remote Similarity	NPC605014
0.5644	Remote Similarity	NPC478729
0.5636	Remote Similarity	NPC307400
0.5636	Remote Similarity	NPC27289
0.56	Remote Similarity	NPC472352
0.5586	Remote Similarity	NPC238264
0.5586	Remote Similarity	NPC477345
0.5556	Remote Similarity	NPC477326
0.5512	Remote Similarity	NPC471024
0.55	Remote Similarity	NPC77651
0.5492	Remote Similarity	NPC10883
0.5455	Remote Similarity	NPC60849
0.5439	Remote Similarity	NPC123204
0.5429	Remote Similarity	NPC477328
0.5429	Remote Similarity	NPC477330
0.5398	Remote Similarity	NPC477317
0.5398	Remote Similarity	NPC477318
0.5385	Remote Similarity	NPC477350
0.5377	Remote Similarity	NPC477329
0.5357	Remote Similarity	NPC478730
0.5345	Remote Similarity	NPC475164
0.5315	Remote Similarity	NPC479061
0.5299	Remote Similarity	NPC473605
0.5299	Remote Similarity	NPC475375
0.5278	Remote Similarity	NPC477349
0.5268	Remote Similarity	NPC479060
0.5242	Remote Similarity	NPC10121
0.5242	Remote Similarity	NPC198918
0.5189	Remote Similarity	NPC146380
0.5179	Remote Similarity	NPC267592
0.5164	Remote Similarity	NPC63404
0.5135	Remote Similarity	NPC600446
0.5135	Remote Similarity	NPC605013
0.513	Remote Similarity	NPC478731
0.5128	Remote Similarity	NPC477347
0.5122	Remote Similarity	NPC28069
0.5086	Remote Similarity	NPC479057
0.5043	Remote Similarity	NPC163409
0.5041	Remote Similarity	NPC35338
0.5041	Remote Similarity	NPC204214
0.5041	Remote Similarity	NPC92283
0.5039	Remote Similarity	NPC471025

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC600940 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7693
0.1-0.2	1398
0.2-0.3	57
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