NPASS Compound

Natural Product: NPC606553

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 172180 0 0 0 0 0 0 0 0999 V2000 13.1584 0.3922 2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7958 0.6440 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1489 1.6813 2.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1818 -0.3572 1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -0.2253 0.6625 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9386 -0.0352 -0.8102 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7079 1.0604 -1.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8457 0.9704 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6876 2.1139 -2.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2326 -0.1891 -2.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5984 0.0568 -1.5129 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9518 -0.4025 -2.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8728 -0.4063 -3.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1712 1.4651 -1.6248 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8894 2.1960 -0.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 1.8637 -1.7045 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6985 3.1678 -1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8146 0.9464 -0.8688 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2538 1.3256 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2630 -0.3613 -1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 -0.9857 -2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 -0.3961 -2.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 0.0869 -1.4966 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0885 0.1783 -1.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4856 1.0703 -2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 -1.2273 -1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 -1.3241 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -0.6348 -0.5619 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6385 0.2005 -0.9743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 -0.3567 -0.8201 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5033 -0.3890 -2.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7645 -0.9322 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7133 -0.1058 -1.1296 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7886 0.3595 -1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9439 -0.2083 -1.4024 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4552 -1.1627 -2.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6776 -1.6503 -1.8272 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0567 -2.8760 -2.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2787 -3.4169 -2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7595 -0.5875 -2.0790 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.7937 -0.7247 -1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1398 0.7622 -2.0707 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5924 1.1083 -3.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0004 0.7785 -1.0183 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5003 0.6035 0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6384 1.5499 1.1214 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4651 1.3896 2.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1444 2.6527 2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3435 3.2997 3.1405 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6955 4.4652 2.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5474 2.4144 3.2779 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5495 1.6690 4.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8091 1.5548 2.0505 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0148 1.9121 1.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8648 0.9834 -0.5166 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2927 1.7685 -1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7632 0.2775 0.2395 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3482 -0.7980 0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 -0.8157 2.2681 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3750 -1.9906 2.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -3.1396 2.3565 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6395 -3.9283 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 -5.0712 1.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5790 -2.9441 2.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2121 -4.1343 2.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1091 -1.8835 3.1247 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3995 -1.5597 2.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2317 -0.6756 3.1846 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7178 -0.5767 4.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 0.1040 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -0.7122 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 1.4034 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 0.3628 -0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3170 1.6070 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 1.3638 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 1.2334 -0.9477 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0945 2.5803 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5857 -0.9402 -1.0087 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7141 -1.4888 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9617 -1.2836 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7631 -2.5907 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5996 -1.0889 2.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7014 -0.4187 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0456 0.2389 3.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7403 1.3603 2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5483 0.7643 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4998 -0.9303 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7267 2.0015 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6604 2.1871 -3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2287 3.0376 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7030 0.2961 -3.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5036 -1.3650 -2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7308 0.4809 -4.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6472 1.8880 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3873 2.9426 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 1.9092 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4510 3.4412 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3258 1.1818 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1483 2.4595 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 0.8811 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 -1.9526 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4153 0.5058 -3.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 -1.0684 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -0.7346 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 1.3487 -3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 0.5559 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 1.9302 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8863 -1.6407 -2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 -1.8927 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -2.4402 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 -0.9593 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 -1.4922 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 -1.4317 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 -1.9643 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 -0.9577 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0288 -0.7899 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6946 -0.8614 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6405 -1.8915 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2477 -2.5266 -3.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2625 -3.6521 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1309 -3.6425 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1783 -0.7770 -3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3671 -1.4708 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8688 1.5302 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5856 0.3502 -3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6083 1.8284 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4161 2.6299 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7316 3.2997 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3562 2.5078 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0882 3.6570 4.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8440 4.9310 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4261 3.1141 3.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7457 0.7258 4.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9562 0.5047 2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9938 2.1016 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4270 1.6643 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 2.6255 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 0.9799 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3577 0.0695 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8854 -3.8074 3.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -4.2456 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 -3.3798 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1455 -4.9806 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8394 -2.7195 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8815 -4.4080 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2294 -2.3642 4.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8113 -0.9232 3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7985 0.2757 3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9191 -1.4171 4.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -0.1371 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -1.0205 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -1.6318 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 1.7414 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 1.1726 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 2.1869 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 -0.4787 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 2.5488 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 1.5796 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 0.3276 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 2.1613 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 3.3214 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 2.7621 -2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0304 2.8607 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7594 -1.8600 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8416 -1.1349 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 -2.6116 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0765 -3.4125 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 -2.5309 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0888 -2.9065 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9665 -1.9417 2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4910 -0.9537 3.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9287 -0.1892 2.6960 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 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 6 11 1 0 11 12 1 6 12 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 1 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 33 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 61 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 28 70 1 0 70 71 1 0 70 72 1 0 70 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 6 20 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 80 82 1 0 80 5 1 0 78 11 1 0 76 18 1 0 76 23 1 0 73 24 1 0 57 30 1 0 68 59 1 0 44 35 1 0 53 46 1 0 1 83 1 0 1 84 1 0 1 85 1 0 5 86 1 1 6 87 1 6 9 88 1 0 9 89 1 0 9 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 14 94 1 6 15 95 1 0 16 96 1 6 17 97 1 0 19 98 1 0 19 99 1 0 19100 1 0 21101 1 0 22102 1 0 22103 1 0 23104 1 1 25105 1 0 25106 1 0 25107 1 0 26108 1 0 26109 1 0 27110 1 0 27111 1 0 28112 1 1 30113 1 1 32114 1 0 32115 1 0 33116 1 1 35117 1 1 37118 1 1 38119 1 0 38120 1 0 39121 1 0 40122 1 6 41123 1 0 42124 1 1 43125 1 0 44126 1 1 46127 1 6 48128 1 0 48129 1 0 49130 1 1 50131 1 0 51132 1 1 52133 1 0 53134 1 1 54135 1 0 55136 1 1 56137 1 0 57138 1 1 59139 1 6 61140 1 1 62141 1 0 62142 1 0 63143 1 0 64144 1 6 65145 1 0 66146 1 1 67147 1 0 68148 1 6 69149 1 0 71150 1 0 71151 1 0 71152 1 0 72153 1 0 72154 1 0 72155 1 0 73156 1 1 74157 1 0 74158 1 0 75159 1 0 75160 1 0 77161 1 0 77162 1 0 77163 1 0 78164 1 6 79165 1 0 79166 1 0 81167 1 0 81168 1 0 81169 1 0 82170 1 0 82171 1 0 82172 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 NPC606553 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	23248
0.1-0.2	22252
0.2-0.3	3072
0.3-0.4	722
0.4-0.5	392
0.5-0.6	124
0.6-0.7	27
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
0.8725	High Similarity	NPC609281
0.7909	Intermediate Similarity	NPC609305
0.783	Intermediate Similarity	NPC606145
0.7798	Intermediate Similarity	NPC610461
0.7736	Intermediate Similarity	NPC470914
0.7636	Intermediate Similarity	NPC607904
0.7321	Intermediate Similarity	NPC610204
0.7179	Intermediate Similarity	NPC178264
0.7094	Intermediate Similarity	NPC192765
0.7064	Intermediate Similarity	NPC470913
0.6983	Remote Similarity	NPC603137
0.6723	Remote Similarity	NPC46823
0.6491	Remote Similarity	NPC78034
0.6466	Remote Similarity	NPC207738
0.6393	Remote Similarity	NPC71391
0.6356	Remote Similarity	NPC185466
0.632	Remote Similarity	NPC484833
0.6311	Remote Similarity	NPC470912
0.624	Remote Similarity	NPC329993
0.6239	Remote Similarity	NPC477077
0.6239	Remote Similarity	NPC477078
0.6218	Remote Similarity	NPC51579
0.621	Remote Similarity	NPC134914
0.6186	Remote Similarity	NPC329976
0.6174	Remote Similarity	NPC123796
0.6129	Remote Similarity	NPC329923
0.6129	Remote Similarity	NPC475281
0.6111	Remote Similarity	NPC271610
0.6111	Remote Similarity	NPC475513
0.6111	Remote Similarity	NPC312650
0.6098	Remote Similarity	NPC475140
0.6094	Remote Similarity	NPC173435
0.6094	Remote Similarity	NPC172374
0.6094	Remote Similarity	NPC478064
0.6048	Remote Similarity	NPC277212
0.6048	Remote Similarity	NPC30279
0.6032	Remote Similarity	NPC488308
0.5891	Remote Similarity	NPC329657
0.5878	Remote Similarity	NPC482011
0.5877	Remote Similarity	NPC469946
0.5865	Remote Similarity	NPC69425
0.584	Remote Similarity	NPC602995
0.5826	Remote Similarity	NPC478066
0.5758	Remote Similarity	NPC488309
0.5748	Remote Similarity	NPC301639
0.5748	Remote Similarity	NPC475167
0.5748	Remote Similarity	NPC478065
0.5736	Remote Similarity	NPC225791
0.5726	Remote Similarity	NPC151543
0.5703	Remote Similarity	NPC473755
0.568	Remote Similarity	NPC471384
0.5678	Remote Similarity	NPC105800
0.5659	Remote Similarity	NPC476780
0.5645	Remote Similarity	NPC473824
0.5635	Remote Similarity	NPC166422
0.5615	Remote Similarity	NPC262796
0.5615	Remote Similarity	NPC45346
0.561	Remote Similarity	NPC471375
0.5583	Remote Similarity	NPC471435
0.5583	Remote Similarity	NPC471434
0.5537	Remote Similarity	NPC77717
0.553	Remote Similarity	NPC475377
0.553	Remote Similarity	NPC110700
0.553	Remote Similarity	NPC476074
0.553	Remote Similarity	NPC476777
0.5528	Remote Similarity	NPC138219
0.5528	Remote Similarity	NPC273189
0.5528	Remote Similarity	NPC475234
0.5517	Remote Similarity	NPC488561
0.5492	Remote Similarity	NPC481079
0.5484	Remote Similarity	NPC470915
0.547	Remote Similarity	NPC213674
0.5462	Remote Similarity	NPC480475
0.5448	Remote Similarity	NPC220838
0.544	Remote Similarity	NPC475119
0.544	Remote Similarity	NPC172365
0.544	Remote Similarity	NPC288205
0.544	Remote Similarity	NPC51465
0.542	Remote Similarity	NPC265841
0.5407	Remote Similarity	NPC295408
0.5407	Remote Similarity	NPC329960
0.5385	Remote Similarity	NPC470512
0.5379	Remote Similarity	NPC470876
0.5373	Remote Similarity	NPC482012
0.5372	Remote Similarity	NPC470514
0.5372	Remote Similarity	NPC257468
0.5372	Remote Similarity	NPC297263
0.5366	Remote Similarity	NPC291903
0.5366	Remote Similarity	NPC477075
0.5366	Remote Similarity	NPC477076
0.5333	Remote Similarity	NPC232237
0.5333	Remote Similarity	NPC148603
0.5312	Remote Similarity	NPC470911
0.5306	Remote Similarity	NPC300655
0.5302	Remote Similarity	NPC478559
0.5302	Remote Similarity	NPC478560
0.5289	Remote Similarity	NPC63159
0.5255	Remote Similarity	NPC250247
0.525	Remote Similarity	NPC309714
0.525	Remote Similarity	NPC30289
0.5246	Remote Similarity	NPC470513
0.5238	Remote Similarity	NPC473688
0.5238	Remote Similarity	NPC471374
0.5238	Remote Similarity	NPC477197
0.5238	Remote Similarity	NPC605294
0.5231	Remote Similarity	NPC470517
0.5227	Remote Similarity	NPC470518
0.5214	Remote Similarity	NPC150893
0.5214	Remote Similarity	NPC33012
0.521	Remote Similarity	NPC263756
0.5207	Remote Similarity	NPC173859
0.5203	Remote Similarity	NPC13989
0.5203	Remote Similarity	NPC196874
0.52	Remote Similarity	NPC488564
0.5197	Remote Similarity	NPC25998
0.5197	Remote Similarity	NPC478151
0.5194	Remote Similarity	NPC323341
0.5191	Remote Similarity	NPC473918
0.5185	Remote Similarity	NPC136768
0.517	Remote Similarity	NPC45606
0.5166	Remote Similarity	NPC222951
0.5161	Remote Similarity	NPC207693
0.5159	Remote Similarity	NPC475630
0.5159	Remote Similarity	NPC31838
0.5159	Remote Similarity	NPC481078
0.5154	Remote Similarity	NPC123199
0.5143	Remote Similarity	NPC8524
0.5137	Remote Similarity	NPC329893
0.513	Remote Similarity	NPC90856
0.5124	Remote Similarity	NPC480947
0.512	Remote Similarity	NPC157571
0.5118	Remote Similarity	NPC210729
0.5118	Remote Similarity	NPC82931
0.5116	Remote Similarity	NPC123522
0.5115	Remote Similarity	NPC283417
0.5115	Remote Similarity	NPC200049
0.5115	Remote Similarity	NPC191827
0.5113	Remote Similarity	NPC484061
0.5113	Remote Similarity	NPC484062
0.5111	Remote Similarity	NPC484059
0.5111	Remote Similarity	NPC484060
0.5086	Remote Similarity	NPC164194
0.5086	Remote Similarity	NPC1046
0.5081	Remote Similarity	NPC79718
0.5078	Remote Similarity	NPC107536
0.5078	Remote Similarity	NPC280029
0.5078	Remote Similarity	NPC9470
0.5078	Remote Similarity	NPC478152
0.5077	Remote Similarity	NPC205129
0.5075	Remote Similarity	NPC22709
0.5075	Remote Similarity	NPC485123
0.5072	Remote Similarity	NPC482010
0.5069	Remote Similarity	NPC475177
0.5068	Remote Similarity	NPC484831
0.5068	Remote Similarity	NPC484830
0.5042	Remote Similarity	NPC127056
0.5041	Remote Similarity	NPC112352
0.5039	Remote Similarity	NPC104137
0.5039	Remote Similarity	NPC26626
0.5038	Remote Similarity	NPC262567
0.5034	Remote Similarity	NPC43589

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC606553 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7488
0.1-0.2	1611
0.2-0.3	47
0.3-0.4	4
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