NPASS Compound

Natural Product: NPC610996

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 10.6695 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 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 -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 9.6934 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 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 -4.0586 -0.4512 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 -4.5930 -4.2614 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 -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 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 80 81 1 0 81 82 2 0 81 83 1 0 83 84 1 0 83 85 1 0 85 86 1 0 25 87 1 0 87 88 1 0 87 89 1 0 89 90 1 0 89 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 79 48 1 0 112 19 1 0 91 23 1 0 46 27 1 0 77 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 71191 1 1 72192 1 0 72193 1 0 72194 1 0 73195 1 0 73196 1 0 74197 1 0 74198 1 0 74199 1 0 75200 1 1 76201 1 0 77202 1 6 78203 1 0 79204 1 6 83205 1 1 84206 1 0 84207 1 0 84208 1 0 85209 1 0 85210 1 0 86211 1 0 86212 1 0 86213 1 0 87214 1 6 88215 1 0 89216 1 1 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 NPC610996 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	25575
0.1-0.2	22195
0.2-0.3	1898
0.3-0.4	67
0.4-0.5	38
0.5-0.6	55
0.6-0.7	21
0.7-0.8	0
0.8-0.85	2
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8614	High Similarity	NPC600721
0.8614	High Similarity	NPC605872
0.85	High Similarity	NPC611287
0.8447	Intermediate Similarity	NPC600940
0.8447	Intermediate Similarity	NPC610997
0.7714	Intermediate Similarity	NPC600672
0.7172	Intermediate Similarity	NPC238056
0.6857	Remote Similarity	NPC475241
0.6768	Remote Similarity	NPC146992
0.6768	Remote Similarity	NPC85759
0.67	Remote Similarity	NPC297768
0.6634	Remote Similarity	NPC294748
0.6442	Remote Similarity	NPC224953
0.6346	Remote Similarity	NPC478732
0.63	Remote Similarity	NPC478734
0.6286	Remote Similarity	NPC475270
0.6286	Remote Similarity	NPC475327
0.625	Remote Similarity	NPC476087
0.625	Remote Similarity	NPC475667
0.6176	Remote Similarity	NPC478733
0.6154	Remote Similarity	NPC119583
0.6132	Remote Similarity	NPC184915
0.6095	Remote Similarity	NPC483170
0.6095	Remote Similarity	NPC478726
0.6078	Remote Similarity	NPC477344
0.6038	Remote Similarity	NPC115013
0.6019	Remote Similarity	NPC269318
0.6019	Remote Similarity	NPC44782
0.598	Remote Similarity	NPC89843
0.5962	Remote Similarity	NPC479061
0.5962	Remote Similarity	NPC60849
0.5943	Remote Similarity	NPC238264
0.5943	Remote Similarity	NPC477345
0.5905	Remote Similarity	NPC479060
0.5849	Remote Similarity	NPC478730
0.5833	Remote Similarity	NPC126685
0.5818	Remote Similarity	NPC475164
0.5818	Remote Similarity	NPC478728
0.5784	Remote Similarity	NPC22742
0.5784	Remote Similarity	NPC477346
0.578	Remote Similarity	NPC472200
0.5766	Remote Similarity	NPC478727
0.5766	Remote Similarity	NPC473605
0.5766	Remote Similarity	NPC475375
0.5755	Remote Similarity	NPC173328
0.5714	Remote Similarity	NPC109887
0.5701	Remote Similarity	NPC186992
0.5688	Remote Similarity	NPC183888
0.5673	Remote Similarity	NPC477331
0.5673	Remote Similarity	NPC477332
0.566	Remote Similarity	NPC478722
0.566	Remote Similarity	NPC478725
0.5619	Remote Similarity	NPC158302
0.5607	Remote Similarity	NPC478723
0.5607	Remote Similarity	NPC478724
0.5596	Remote Similarity	NPC478731
0.5596	Remote Similarity	NPC477317
0.5596	Remote Similarity	NPC477318
0.5556	Remote Similarity	NPC143421
0.5556	Remote Similarity	NPC472204
0.5504	Remote Similarity	NPC147032
0.5472	Remote Similarity	NPC479059
0.5463	Remote Similarity	NPC477319
0.5455	Remote Similarity	NPC169345
0.5455	Remote Similarity	NPC290012
0.5446	Remote Similarity	NPC476066
0.5446	Remote Similarity	NPC477347
0.5413	Remote Similarity	NPC307400
0.5413	Remote Similarity	NPC27289
0.5405	Remote Similarity	NPC259294
0.54	Remote Similarity	NPC606819
0.5357	Remote Similarity	NPC475525
0.5357	Remote Similarity	NPC475540
0.5321	Remote Similarity	NPC479058
0.5289	Remote Similarity	NPC290276
0.528	Remote Similarity	NPC472352
0.5221	Remote Similarity	NPC123204
0.5197	Remote Similarity	NPC471024
0.5182	Remote Similarity	NPC472205
0.5133	Remote Similarity	NPC479057
0.5098	Remote Similarity	NPC478729
0.5048	Remote Similarity	NPC477330
0.5046	Remote Similarity	NPC477326

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC610996 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7514
0.1-0.2	1593
0.2-0.3	43
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