NPASS Compound

Natural Product: NPC603137

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 171179 0 0 0 0 0 0 0 0999 V2000 8.4798 3.5477 4.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7563 3.3989 3.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7751 4.1655 3.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1670 2.4542 2.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 2.4027 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9707 1.3070 0.4044 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8327 0.0616 1.2422 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6535 -0.9850 0.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4350 -0.3163 1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5118 -0.3520 0.3785 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9130 -1.6290 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 0.8770 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 1.6360 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 1.4231 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 -0.1023 -0.3484 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7797 -0.5402 -0.4424 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7783 0.3798 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 -0.5431 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 -1.2102 -2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 -1.9847 -1.2757 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5681 -1.2077 -0.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -1.6166 -1.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4377 -0.6767 -1.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -1.0576 -2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4872 -0.4268 -0.8599 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7454 0.9101 -1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1063 1.1942 -1.1232 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5718 1.6078 -2.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3330 2.9328 -2.6420 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8934 3.0454 -4.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9336 2.5500 -4.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2006 3.4967 -1.8016 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0580 4.8372 -2.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5110 3.4290 -0.3320 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3276 3.2802 0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3829 2.2280 -0.0593 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7384 2.5498 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3901 2.2423 1.0830 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3903 1.3415 0.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5217 1.9256 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2536 3.2545 -0.4034 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5130 3.7534 -0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6717 4.2517 0.5614 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6974 5.0547 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0333 3.4730 1.6948 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0161 3.1058 2.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 -0.5467 0.3258 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8262 0.5828 0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 -1.7757 0.1782 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5322 -2.8661 0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 -3.6028 1.3374 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0522 -4.8926 1.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 -5.7431 2.1408 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3478 -6.9669 1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 -7.6726 0.7823 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6368 -6.1673 2.2391 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9188 -6.7310 3.4881 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4909 -4.9548 1.9603 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1579 -5.0620 0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7599 -3.6513 2.0948 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5359 -3.4351 3.4567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -2.6319 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 -4.0601 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 -2.9421 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -1.9768 -0.0783 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2944 -2.2797 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9847 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 -0.5370 0.7675 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8273 0.1963 2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 1.3465 -0.8194 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6754 0.8609 -2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9690 1.6633 -2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5867 1.2412 -3.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7229 3.1432 -2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8924 1.2246 -1.1729 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2254 1.5984 -1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2790 0.7537 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6791 1.1972 -1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0625 -0.4708 -1.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3971 1.6465 0.1897 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2078 0.9757 1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1539 4.4082 4.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0096 2.6061 5.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7778 3.7416 5.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 2.2149 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5703 3.4014 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 0.3498 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9771 -1.5288 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 -1.3465 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 0.3448 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 -2.3999 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9782 -1.6306 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 -1.8684 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9382 2.5440 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 1.9029 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 1.8611 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -0.4960 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 0.9028 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 1.2354 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -0.0304 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 -1.0290 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 0.4890 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 -1.8662 -3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 -0.4645 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 -2.7880 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 -2.5765 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1909 -0.6485 -2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8562 -2.1499 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4253 -0.9544 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6253 0.2520 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2424 3.5827 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9405 2.5190 -4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8091 4.1347 -4.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9237 1.5607 -4.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2636 2.9948 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3523 4.9571 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9841 4.3558 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 3.5718 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 1.7971 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6864 1.8026 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8692 1.2324 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3595 2.0143 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6580 3.1508 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0291 3.0152 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4282 4.9114 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0551 5.9854 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2980 4.1154 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4385 3.9558 2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 -0.7596 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 1.0117 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 -1.7769 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 -3.1468 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 -5.2699 3.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 -7.6705 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 -6.7392 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 -7.9168 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 -6.9672 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 -6.7144 4.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2859 -4.9413 2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8602 -4.3639 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4654 -2.8586 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 -2.9004 3.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 -4.6523 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 -4.4977 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -3.9593 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -3.7225 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -2.0865 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 -3.4724 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 -2.4704 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 -1.8380 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 -3.3935 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 -2.5421 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -2.4078 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2656 -0.4534 2.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 0.2861 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 1.1923 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 2.4694 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9237 -0.1536 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0069 1.1992 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8354 1.3526 -4.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8503 0.1670 -3.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4858 1.8694 -3.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7140 3.6200 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4689 3.6381 -2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 3.3255 -2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8799 0.1140 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4070 0.6016 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7969 2.2619 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9886 1.1878 -2.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5958 2.7420 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3235 1.5547 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 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 29 30 1 0 30 31 1 0 29 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 25 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 53 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 20 62 1 0 62 63 1 0 62 64 1 0 62 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 1 12 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 72 74 1 0 72 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 77 79 2 0 75 80 1 0 80 81 1 0 70 6 1 0 80 6 1 0 68 10 1 0 68 15 1 0 65 16 1 0 49 22 1 0 60 51 1 0 36 27 1 0 45 38 1 0 1 82 1 0 1 83 1 0 1 84 1 0 5 85 1 0 5 86 1 0 7 87 1 1 8 88 1 0 9 89 1 0 9 90 1 0 11 91 1 0 11 92 1 0 11 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 6 17 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 6 22106 1 6 24107 1 0 24108 1 0 25109 1 1 27110 1 1 29111 1 6 30112 1 0 30113 1 0 31114 1 0 32115 1 1 33116 1 0 34117 1 1 35118 1 0 36119 1 1 38120 1 1 40121 1 0 40122 1 0 41123 1 6 42124 1 0 43125 1 1 44126 1 0 45127 1 1 46128 1 0 47129 1 1 48130 1 0 49131 1 1 51132 1 1 53133 1 1 54134 1 0 54135 1 0 55136 1 0 56137 1 6 57138 1 0 58139 1 1 59140 1 0 60141 1 6 61142 1 0 63143 1 0 63144 1 0 63145 1 0 64146 1 0 64147 1 0 64148 1 0 65149 1 6 66150 1 0 66151 1 0 67152 1 0 67153 1 0 69154 1 0 69155 1 0 69156 1 0 70157 1 6 71158 1 0 71159 1 0 73160 1 0 73161 1 0 73162 1 0 74163 1 0 74164 1 0 74165 1 0 75166 1 1 78167 1 0 78168 1 0 78169 1 0 80170 1 6 81171 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 NPC603137 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	23723
0.1-0.2	21738
0.2-0.3	3173
0.3-0.4	641
0.4-0.5	386
0.5-0.6	156
0.6-0.7	21
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8532	High Similarity	NPC609305
0.7611	Intermediate Similarity	NPC607904
0.7456	Intermediate Similarity	NPC610204
0.7304	Intermediate Similarity	NPC610461
0.7217	Intermediate Similarity	NPC185466
0.7193	Intermediate Similarity	NPC207738
0.6983	Remote Similarity	NPC606553
0.6897	Remote Similarity	NPC609281
0.6754	Remote Similarity	NPC123796
0.6724	Remote Similarity	NPC606145
0.6639	Remote Similarity	NPC475140
0.6562	Remote Similarity	NPC476775
0.6529	Remote Similarity	NPC1314
0.6529	Remote Similarity	NPC273878
0.6462	Remote Similarity	NPC279915
0.6462	Remote Similarity	NPC476778
0.6412	Remote Similarity	NPC476776
0.641	Remote Similarity	NPC471435
0.641	Remote Similarity	NPC471434
0.6379	Remote Similarity	NPC105800
0.626	Remote Similarity	NPC151543
0.619	Remote Similarity	NPC252289
0.619	Remote Similarity	NPC305793
0.6154	Remote Similarity	NPC232237
0.6124	Remote Similarity	NPC470876
0.6098	Remote Similarity	NPC172365
0.6034	Remote Similarity	NPC469946
0.5968	Remote Similarity	NPC51579
0.592	Remote Similarity	NPC473824
0.5887	Remote Similarity	NPC210729
0.5887	Remote Similarity	NPC471375
0.5887	Remote Similarity	NPC82931
0.584	Remote Similarity	NPC475119
0.5806	Remote Similarity	NPC104137
0.5806	Remote Similarity	NPC26626
0.5804	Remote Similarity	NPC329893
0.5798	Remote Similarity	NPC30289
0.5797	Remote Similarity	NPC33012
0.5789	Remote Similarity	NPC1046
0.5772	Remote Similarity	NPC291903
0.5758	Remote Similarity	NPC271610
0.5758	Remote Similarity	NPC312650
0.5753	Remote Similarity	NPC300655
0.5753	Remote Similarity	NPC13989
0.5753	Remote Similarity	NPC196874
0.5748	Remote Similarity	NPC123522
0.5746	Remote Similarity	NPC11577
0.5746	Remote Similarity	NPC141600
0.5745	Remote Similarity	NPC475177
0.5743	Remote Similarity	NPC478559
0.5743	Remote Similarity	NPC478560
0.5725	Remote Similarity	NPC8524
0.5714	Remote Similarity	NPC288205
0.5714	Remote Similarity	NPC51465
0.5691	Remote Similarity	NPC78034
0.5691	Remote Similarity	NPC77717
0.5682	Remote Similarity	NPC488308
0.5682	Remote Similarity	NPC476774
0.568	Remote Similarity	NPC138219
0.568	Remote Similarity	NPC475234
0.5678	Remote Similarity	NPC470512
0.5662	Remote Similarity	NPC482010
0.5656	Remote Similarity	NPC470514
0.5645	Remote Similarity	NPC481079
0.5635	Remote Similarity	NPC470915
0.5625	Remote Similarity	NPC484831
0.5625	Remote Similarity	NPC484830
0.562	Remote Similarity	NPC164389
0.562	Remote Similarity	NPC488526
0.562	Remote Similarity	NPC148603
0.562	Remote Similarity	NPC480475
0.5615	Remote Similarity	NPC283417
0.5615	Remote Similarity	NPC200049
0.56	Remote Similarity	NPC222951
0.5581	Remote Similarity	NPC471384
0.5564	Remote Similarity	NPC265841
0.5538	Remote Similarity	NPC166422
0.5537	Remote Similarity	NPC117714
0.5528	Remote Similarity	NPC470513
0.5528	Remote Similarity	NPC297263
0.5528	Remote Similarity	NPC488517
0.5497	Remote Similarity	NPC488618
0.5496	Remote Similarity	NPC602995
0.5492	Remote Similarity	NPC173859
0.549	Remote Similarity	NPC113620
0.5473	Remote Similarity	NPC233223
0.5473	Remote Similarity	NPC183816
0.5473	Remote Similarity	NPC43589
0.5462	Remote Similarity	NPC470911
0.5461	Remote Similarity	NPC488619
0.5447	Remote Similarity	NPC63159
0.5435	Remote Similarity	NPC488309
0.5433	Remote Similarity	NPC31838
0.5433	Remote Similarity	NPC273189
0.5419	Remote Similarity	NPC100612
0.5417	Remote Similarity	NPC488561
0.5414	Remote Similarity	NPC85154
0.5405	Remote Similarity	NPC484829
0.5396	Remote Similarity	NPC250247
0.5391	Remote Similarity	NPC473688
0.5391	Remote Similarity	NPC471374
0.5385	Remote Similarity	NPC488620
0.5379	Remote Similarity	NPC470517
0.5372	Remote Similarity	NPC213674
0.5369	Remote Similarity	NPC220838
0.5366	Remote Similarity	NPC305267
0.536	Remote Similarity	NPC64715
0.536	Remote Similarity	NPC302887
0.5354	Remote Similarity	NPC160452
0.5354	Remote Similarity	NPC69811
0.5333	Remote Similarity	NPC286457
0.5333	Remote Similarity	NPC476780
0.5329	Remote Similarity	NPC311178
0.5324	Remote Similarity	NPC220160
0.5319	Remote Similarity	NPC489209
0.5317	Remote Similarity	NPC470914
0.5316	Remote Similarity	NPC319719
0.5312	Remote Similarity	NPC481078
0.531	Remote Similarity	NPC489208
0.5308	Remote Similarity	NPC609119
0.5303	Remote Similarity	NPC123199
0.5299	Remote Similarity	NPC4749
0.5287	Remote Similarity	NPC322904
0.5285	Remote Similarity	NPC309714
0.5283	Remote Similarity	NPC265699
0.528	Remote Similarity	NPC257468
0.526	Remote Similarity	NPC475444
0.526	Remote Similarity	NPC473679
0.5259	Remote Similarity	NPC57484
0.5234	Remote Similarity	NPC488564
0.5231	Remote Similarity	NPC472267
0.5231	Remote Similarity	NPC115656
0.5227	Remote Similarity	NPC284449
0.5217	Remote Similarity	NPC136768
0.5217	Remote Similarity	NPC110700
0.5217	Remote Similarity	NPC476777
0.5203	Remote Similarity	NPC112352
0.52	Remote Similarity	NPC329878
0.5197	Remote Similarity	NPC37134
0.5194	Remote Similarity	NPC475630
0.5169	Remote Similarity	NPC90856
0.5159	Remote Similarity	NPC611191
0.5156	Remote Similarity	NPC301449
0.5156	Remote Similarity	NPC601290
0.5152	Remote Similarity	NPC79643
0.5145	Remote Similarity	NPC484059
0.5145	Remote Similarity	NPC484060
0.5143	Remote Similarity	NPC70809
0.5123	Remote Similarity	NPC488201
0.5122	Remote Similarity	NPC263756
0.5122	Remote Similarity	NPC174336
0.5122	Remote Similarity	NPC80843
0.5118	Remote Similarity	NPC253611
0.5118	Remote Similarity	NPC488782
0.5113	Remote Similarity	NPC323341
0.5099	Remote Similarity	NPC45606
0.5079	Remote Similarity	NPC470515
0.5078	Remote Similarity	NPC207693
0.5076	Remote Similarity	NPC252657
0.5076	Remote Similarity	NPC88311
0.5075	Remote Similarity	NPC262567
0.5072	Remote Similarity	NPC471427
0.5071	Remote Similarity	NPC309223
0.5071	Remote Similarity	NPC302543
0.5064	Remote Similarity	NPC23020
0.5062	Remote Similarity	NPC324933
0.5039	Remote Similarity	NPC157571
0.5039	Remote Similarity	NPC222580
0.5039	Remote Similarity	NPC471373
0.5039	Remote Similarity	NPC40716
0.5038	Remote Similarity	NPC11242
0.5038	Remote Similarity	NPC815
0.5037	Remote Similarity	NPC269484
0.5037	Remote Similarity	NPC97918
0.5037	Remote Similarity	NPC191827
0.5036	Remote Similarity	NPC470518
0.5036	Remote Similarity	NPC178264
0.5036	Remote Similarity	NPC43550
0.5036	Remote Similarity	NPC21691
0.5036	Remote Similarity	NPC476779
0.5035	Remote Similarity	NPC102505
0.5035	Remote Similarity	NPC488514
0.5032	Remote Similarity	NPC482013

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC603137 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7598
0.1-0.2	1498
0.2-0.3	49
0.3-0.4	5
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