NPASS Compound

Natural Product: NPC604070

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 268269 0 0 0 0 0 0 0 0999 V2000 2.2116 18.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 17.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 15.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 16.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 15.0078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 15.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 17.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 15.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 14.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 13.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0826 12.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 13.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0826 11.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 16.3068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 16.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 15.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 17.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9355 18.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4846 16.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7836 16.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 18.3558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 19.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 20.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 20.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 21.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 19.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 21.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 23.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 24.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 23.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 23.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 24.7039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 25.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 24.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 26.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 28.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 26.9539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 28.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 29.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9616 28.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 28.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9616 29.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9616 26.7529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2606 26.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2606 24.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5597 26.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 14.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9616 14.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 13.1597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 11.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 11.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 11.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 9.6106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 8.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 10.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 8.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 7.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 6.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 7.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8635 6.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1023 5.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8635 3.6645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 2.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9126 3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2116 3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5106 4.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9616 2.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 2.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 0.1154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 0.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 -2.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 -1.9336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 -1.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -5.2974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -3.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 -1.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5981 0.0000 N 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 0.5490 -0.5490 0.0000 C 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 -2.0490 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 -1.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -5.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 -6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 -7.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 -8.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -9.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -10.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5442 -8.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -4.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -6.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -7.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -8.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 -8.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -10.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 -11.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -11.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -10.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7606 12.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0597 13.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5106 11.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 19.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 19.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 17.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 17.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 16.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 17.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 17.8885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0527 15.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 13.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 13.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 15.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 12.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 14.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 12.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6807 12.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 14.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 17.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 20.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 19.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 18.3188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3873 18.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0712 15.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0826 15.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5336 17.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8808 14.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 17.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 21.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 20.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 22.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 18.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 20.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 18.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8374 21.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 21.7485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 23.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 21.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 24.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 25.4539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 26.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 29.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 28.4539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 28.8169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 25.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9616 28.2529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6444 29.7418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8246 26.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9616 31.2529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4504 29.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 29.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 25.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2606 23.0029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7606 24.5029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7606 24.5029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 12.9768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 10.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 9.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 11.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 11.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 9.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 9.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 6.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 8.7595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1626 7.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 5.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 3.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 1.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4992 4.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4986 1.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6255 5.2462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8097 5.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4134 3.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7606 5.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 1.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3424 3.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7637 1.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 -0.2979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 1.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 1.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -1.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -0.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -2.6836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9197 0.5657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 0.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0655 -1.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 -4.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0655 -2.5268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9197 -4.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1861 -1.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 -4.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 -4.7828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 -6.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -7.5372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 -8.8732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -8.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9419 -7.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 -5.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 -6.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -4.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -4.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 0.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 0.9028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 -0.5861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 -1.7010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 -1.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 -3.5861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5499 -3.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2337 -6.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -4.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -8.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 -8.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 -6.5682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9882 -7.3182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -9.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5442 -11.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 -11.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 -8.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 -5.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -4.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 -2.3511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -6.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -7.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7990 -10.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -12.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -12.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -10.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 14.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3587 14.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9624 12.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6463 14.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2606 10.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8914 11.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 10.4088 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 1 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 8 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 17 21 1 1 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 2 0 28 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 1 0 35 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 43 44 1 0 44 45 1 0 44 46 2 0 3 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 54 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 2 0 61 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 64 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 72 73 1 0 72 74 1 0 72 75 1 0 75 76 2 0 75 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 2 0 82 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 87 89 1 0 85 90 1 0 90 91 2 0 90 92 1 0 92 93 1 0 93 94 1 0 93 95 1 0 93 96 1 0 96 97 2 0 96 98 1 0 98 99 1 0 99100 1 0 99101 1 0 99102 1 0 102103 2 0 102104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 108110 2 0 105111 1 0 111112 2 0 111113 1 0 113114 1 0 114115 1 0 115116 1 0 114117 1 0 117118 1 0 118119 2 0 119120 1 0 120121 2 0 121122 1 0 122123 2 0 50124 1 0 124125 1 0 124126 1 0 81 77 1 0 123118 1 0 1127 1 0 1128 1 0 1129 1 0 2130 1 0 2131 1 0 4132 1 0 4133 1 0 4134 1 0 5135 1 0 8136 1 1 9137 1 0 9138 1 0 10139 1 0 10140 1 0 12141 1 0 12142 1 0 14143 1 0 18144 1 0 18145 1 0 18146 1 0 19147 1 0 19148 1 0 20149 1 0 20150 1 0 20151 1 0 21152 1 0 25153 1 0 25154 1 0 25155 1 0 26156 1 0 26157 1 0 26158 1 0 27159 1 0 30160 1 6 31161 1 0 31162 1 0 31163 1 0 32164 1 0 35165 1 1 36166 1 0 36167 1 0 36168 1 0 37169 1 0 41170 1 0 41171 1 0 41172 1 0 42173 1 0 42174 1 0 42175 1 0 43176 1 0 45177 1 0 45178 1 0 45179 1 0 49180 1 0 50181 1 6 53182 1 0 55183 1 0 55184 1 0 55185 1 0 56186 1 0 56187 1 0 56188 1 0 59189 1 0 60190 1 0 60191 1 0 63192 1 0 64193 1 6 65194 1 0 65195 1 0 66196 1 0 67197 1 0 67198 1 0 67199 1 0 68200 1 0 68201 1 0 68202 1 0 71203 1 0 73204 1 0 73205 1 0 73206 1 0 74207 1 0 74208 1 0 74209 1 0 78210 1 0 78211 1 0 79212 1 0 79213 1 0 80214 1 0 80215 1 0 81216 1 6 84217 1 0 85218 1 6 86219 1 0 86220 1 0 87221 1 0 88222 1 0 88223 1 0 88224 1 0 89225 1 0 89226 1 0 89227 1 0 92228 1 0 94229 1 0 94230 1 0 94231 1 0 95232 1 0 95233 1 0 95234 1 0 98235 1 0 100236 1 0 100237 1 0 100238 1 0 101239 1 0 101240 1 0 101241 1 0 104242 1 0 105243 1 1 106244 1 0 106245 1 0 107246 1 0 107247 1 0 109248 1 0 109249 1 0 113250 1 0 114251 1 1 115252 1 0 115253 1 0 116254 1 0 117255 1 0 117256 1 0 119257 1 0 120258 1 0 121259 1 0 122260 1 0 123261 1 0 124262 1 0 125263 1 0 125264 1 0 125265 1 0 126266 1 0 126267 1 0 126268 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 NPC604070 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	27981
0.1-0.2	20969
0.2-0.3	678
0.3-0.4	160
0.4-0.5	30
0.5-0.6	17
0.6-0.7	10
0.7-0.8	0
0.8-0.85	0
0.85-0.9	2
0.9-0.95	1
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9898	High Similarity	NPC607051
0.9898	High Similarity	NPC607671
0.9897	High Similarity	NPC602086
0.9412	High Similarity	NPC605521
0.8952	High Similarity	NPC600030
0.8911	High Similarity	NPC611827
0.7778	Intermediate Similarity	NPC604834
0.7778	Intermediate Similarity	NPC605449
0.7542	Intermediate Similarity	NPC600031
0.7273	Intermediate Similarity	NPC601100
0.7273	Intermediate Similarity	NPC601101
0.687	Remote Similarity	NPC608940
0.681	Remote Similarity	NPC601005
0.6768	Remote Similarity	NPC607611
0.6522	Remote Similarity	NPC610887
0.6466	Remote Similarity	NPC602163
0.6396	Remote Similarity	NPC606448
0.6303	Remote Similarity	NPC600509
0.625	Remote Similarity	NPC605605
0.6148	Remote Similarity	NPC605005
0.6029	Remote Similarity	NPC610934
0.5963	Remote Similarity	NPC608010
0.5899	Remote Similarity	NPC606896
0.5786	Remote Similarity	NPC606456
0.578	Remote Similarity	NPC601391
0.5778	Remote Similarity	NPC602884
0.5688	Remote Similarity	NPC601044
0.5612	Remote Similarity	NPC609932
0.5596	Remote Similarity	NPC610465
0.5556	Remote Similarity	NPC599967
0.5556	Remote Similarity	NPC606241
0.5315	Remote Similarity	NPC606504
0.5268	Remote Similarity	NPC600037
0.5221	Remote Similarity	NPC604499
0.5135	Remote Similarity	NPC609933
0.5088	Remote Similarity	NPC600368
0.5082	Remote Similarity	NPC605678
0.5082	Remote Similarity	NPC605724

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC604070 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4060
0.1-0.2	5043
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