NPASS Compound

Natural Product: NPC605521

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 272273 0 0 0 0 0 0 0 0999 V2000 2.6135 24.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 22.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 21.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 21.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 21.3558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 22.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 24.0356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 22.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 22.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 24.1549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 24.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 24.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 26.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 27.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 29.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9355 26.4049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 27.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 28.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1855 27.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6855 27.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1855 29.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1855 26.2039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4846 25.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4846 23.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7836 26.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 19.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 18.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 19.1058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 17.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 17.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 16.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 14.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 17.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 18.9049 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 -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 -4.0826 11.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 13.5078 0.0000 O 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 1.4765 17.2132 0.0000 O 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 3.7116 15.7578 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 5.0106 16.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 17.2578 0.0000 C 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 3.5309 -3.4151 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 3.7691 -2.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -5.3971 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 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.7990 0.0000 C 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 5.7990 -7.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -8.7452 0.0000 N 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 5.5981 -9.2942 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 3.0000 -10.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 -12.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -10.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -10.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -12.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 -11.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 -9.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -9.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -8.1962 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 -5.5442 -8.3971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -10.6471 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 2.1489 -7.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -4.6471 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 O 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 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 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 -0.7500 1.2990 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 -0.7500 -1.2990 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 2.6135 25.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 24.5387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 24.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 23.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 23.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 21.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 22.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 19.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 20.1579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 21.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 22.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 21.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 24.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 24.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 26.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 27.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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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 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0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 -9.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 -9.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 -7.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8433 -9.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5442 -6.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 -4.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -3.4837 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 4.2990 -4.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -3.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 -2.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 2.6798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 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 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 23 25 2 0 3 26 1 0 26 27 2 0 26 28 1 0 29 28 1 6 29 30 1 0 29 31 1 0 31 32 1 0 29 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 2 0 36 42 1 0 42 43 2 0 42 44 1 0 45 44 1 6 45 46 1 0 45 47 1 0 47 48 1 0 45 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 56 59 1 0 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 68 70 1 0 66 71 1 0 71 72 2 0 71 73 1 0 73 74 1 0 74 75 1 0 74 76 1 0 74 77 1 0 77 78 2 0 77 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 2 0 84 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 89 91 1 0 87 92 1 0 92 93 2 0 92 94 1 0 94 95 1 0 95 96 1 0 95 97 1 0 95 98 1 0 98 99 2 0 98100 1 0 100101 1 0 101102 1 0 101103 1 0 101104 1 0 104105 2 0 104106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 110111 1 0 110112 2 0 107113 1 0 113114 2 0 113115 1 0 115116 1 0 116117 1 0 117118 1 0 116119 1 0 119120 1 0 120121 2 0 121122 1 0 122123 2 0 123124 1 0 124125 2 0 52126 1 0 126127 1 0 126128 1 0 83 79 1 0 125120 1 0 1129 1 0 1130 1 0 1131 1 0 2132 1 0 2133 1 0 4134 1 0 4135 1 0 4136 1 0 5137 1 0 8138 1 1 9139 1 0 9140 1 0 9141 1 0 10142 1 0 13143 1 6 14144 1 0 14145 1 0 15146 1 0 16147 1 0 20148 1 0 20149 1 0 20150 1 0 21151 1 0 21152 1 0 21153 1 0 22154 1 0 24155 1 0 24156 1 0 24157 1 0 28158 1 0 30159 1 0 30160 1 0 30161 1 0 31162 1 0 31163 1 0 32164 1 0 32165 1 0 32166 1 0 35167 1 0 36168 1 1 37169 1 0 37170 1 0 38171 1 0 38172 1 0 40173 1 0 40174 1 0 44175 1 0 46176 1 0 46177 1 0 46178 1 0 47179 1 0 47180 1 0 48181 1 0 48182 1 0 48183 1 0 51184 1 0 52185 1 6 55186 1 0 57187 1 0 57188 1 0 57189 1 0 58190 1 0 58191 1 0 58192 1 0 61193 1 0 62194 1 0 62195 1 0 65196 1 0 66197 1 6 67198 1 0 67199 1 0 68200 1 0 69201 1 0 69202 1 0 69203 1 0 70204 1 0 70205 1 0 70206 1 0 73207 1 0 75208 1 0 75209 1 0 75210 1 0 76211 1 0 76212 1 0 76213 1 0 80214 1 0 80215 1 0 81216 1 0 81217 1 0 82218 1 0 82219 1 0 83220 1 6 86221 1 0 87222 1 1 88223 1 0 88224 1 0 89225 1 0 90226 1 0 90227 1 0 90228 1 0 91229 1 0 91230 1 0 91231 1 0 94232 1 0 96233 1 0 96234 1 0 96235 1 0 97236 1 0 97237 1 0 97238 1 0 100239 1 0 102240 1 0 102241 1 0 102242 1 0 103243 1 0 103244 1 0 103245 1 0 106246 1 0 107247 1 6 108248 1 0 108249 1 0 109250 1 0 109251 1 0 111252 1 0 111253 1 0 115254 1 0 116255 1 6 117256 1 0 117257 1 0 118258 1 0 119259 1 0 119260 1 0 121261 1 0 122262 1 0 123263 1 0 124264 1 0 125265 1 0 126266 1 0 127267 1 0 127268 1 0 127269 1 0 128270 1 0 128271 1 0 128272 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 NPC605521 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	29728
0.1-0.2	19312
0.2-0.3	596
0.3-0.4	154
0.4-0.5	32
0.5-0.6	17
0.6-0.7	10
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	2
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9519	High Similarity	NPC600030
0.951	High Similarity	NPC607051
0.951	High Similarity	NPC607671
0.9412	High Similarity	NPC604070
0.9314	High Similarity	NPC602086
0.8396	Intermediate Similarity	NPC611827
0.7308	Intermediate Similarity	NPC604834
0.7308	Intermediate Similarity	NPC605449
0.7154	Intermediate Similarity	NPC600031
0.6827	Remote Similarity	NPC601100
0.6827	Remote Similarity	NPC601101
0.678	Remote Similarity	NPC608940
0.6723	Remote Similarity	NPC601005
0.6441	Remote Similarity	NPC610887
0.6387	Remote Similarity	NPC602163
0.6346	Remote Similarity	NPC607611
0.623	Remote Similarity	NPC600509
0.6179	Remote Similarity	NPC605605
0.6174	Remote Similarity	NPC606448
0.5857	Remote Similarity	NPC605005
0.5752	Remote Similarity	NPC608010
0.5745	Remote Similarity	NPC610934
0.5625	Remote Similarity	NPC606896
0.5575	Remote Similarity	NPC601391
0.5536	Remote Similarity	NPC606504
0.5517	Remote Similarity	NPC606456
0.55	Remote Similarity	NPC602884
0.5487	Remote Similarity	NPC600037
0.5487	Remote Similarity	NPC601044
0.5398	Remote Similarity	NPC610465
0.5372	Remote Similarity	NPC606241
0.5357	Remote Similarity	NPC599967
0.5347	Remote Similarity	NPC609932
0.5304	Remote Similarity	NPC600368
0.5043	Remote Similarity	NPC604499
0.5043	Remote Similarity	NPC608458

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC605521 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4359
0.1-0.2	4762
0.2-0.3	29
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