NPASS Compound

Natural Product: NPC609634

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

Chemical Representations

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0 0 0 0 0 0 -6.3539 3.4845 -3.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 3.1191 -3.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8906 4.3350 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7942 4.8689 -4.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1832 4.8511 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0592 8.1142 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3910 6.5165 -3.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7391 7.0806 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1752 6.7698 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9117 4.5844 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0277 4.5196 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8537 5.3736 2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1916 3.9693 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 0.6778 2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -0.0934 4.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1836 1.0562 4.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1084 0.9008 6.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 0.4736 8.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3088 -0.6399 8.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 -1.0962 10.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 -4.3990 10.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 -4.1485 11.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -1.9702 9.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 -2.6009 11.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -1.3477 11.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4902 -2.1083 11.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1039 -2.3959 13.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4377 -4.1600 12.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 -3.8796 13.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -4.9540 12.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 -4.7202 8.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 -6.5085 7.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1006 -8.7901 9.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6381 -6.8842 8.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 -7.2536 6.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 -8.4909 7.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 -9.8092 7.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 -9.5539 7.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -8.4311 6.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7876 -8.1902 10.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -8.6460 9.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -6.9887 10.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 -5.6382 9.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -6.3890 10.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -5.8460 11.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -8.4875 12.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 -8.1561 13.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 -6.7972 7.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3076 -8.6609 5.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 -5.7518 6.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 -6.8895 7.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7711 -5.6713 4.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -6.9603 5.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9451 -0.2139 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9742 -3.1597 2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2103 -2.9757 3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1029 -3.6182 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9848 -2.2488 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8418 -1.6105 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2830 -0.4434 3.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1441 0.2039 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9657 0.6108 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1341 1.4499 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8731 -0.3922 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1322 0.5917 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0704 -0.4215 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 6.5624 2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 6.4074 5.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 8.0225 7.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2498 7.4875 6.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 10.0910 6.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 9.4772 5.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 10.2105 4.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9377 9.2901 3.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 9.6957 4.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 9.7165 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 8.2013 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 7.1508 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 8.4270 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 10.0913 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 11.2088 2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 10.3754 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 10.5360 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 11.9116 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 7.5417 5.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 6.5467 4.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9407 8.9626 4.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 9.2784 5.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 8.0853 5.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 7.2887 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 5.4143 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0258 7.0305 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2463 7.5117 4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6181 8.9025 2.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0810 8.3166 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6786 10.4881 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1563 9.5628 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3970 11.4727 3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1736 8.5900 4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5590 11.4643 5.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4105 11.7787 3.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8558 6.4971 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4887 3.3664 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1798 4.4006 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3186 5.7914 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7753 7.3702 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9767 8.1765 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7471 7.5503 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6787 4.6568 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3614 3.8477 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 3.3213 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 -3.5156 -5.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5086 -5.0633 -7.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1032 -3.1509 -9.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3884 -2.7857 -10.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9067 -3.5195 -8.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7440 -4.5082 -10.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 -5.2636 -10.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8888 -5.0742 -11.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8018 -6.0883 -9.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 -3.8245 -6.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -6.4976 -7.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7384 -3.8603 -6.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 -5.5509 -7.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -6.6241 -9.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6035 -6.4894 -11.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 -4.9687 -13.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 -2.6219 -11.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 -2.7745 -8.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 -7.1347 -5.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 -6.5142 -2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 -9.0932 -3.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 -9.8850 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 -8.1500 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 -9.3836 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 -8.6713 -3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 -10.2113 -3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2325 -9.1594 -5.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -8.3409 -5.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 -10.1533 -5.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -6.5711 -5.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -4.9953 -5.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7618 -5.4720 -6.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -4.1812 -5.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3015 -5.7355 -4.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -7.1244 -5.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 -7.4177 -2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 -6.2728 -0.6697 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 0 5 6 1 0 6 7 1 0 7 8 2 0 7 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 19 21 1 0 18 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 34 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 43 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 61 64 1 0 64 65 1 0 65 66 2 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 67 73 1 0 73 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 77 78 1 0 78 79 2 0 78 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 2 0 87 89 1 0 89 90 1 0 90 91 1 0 91 92 2 0 91 93 1 0 93 94 1 0 94 95 1 0 94 96 1 0 96 97 1 0 93 98 1 0 98 99 1 0 99100 2 0 99101 1 0 101102 1 0 102103 1 0 102104 1 0 101105 1 0 105106 1 0 106107 2 0 106108 1 0 108109 1 0 109110 1 0 110111 1 0 111112 1 0 111113 2 0 108114 1 0 114115 1 0 115116 2 0 115117 1 0 117118 1 0 118119 1 0 117120 1 0 120121 1 0 121122 2 0 85123 1 0 123124 2 0 123125 1 0 125126 1 0 126127 1 0 127128 1 0 128129 1 0 129130 1 0 130131 1 0 126132 1 0 132133 2 0 132134 1 0 80135 1 0 135136 1 0 136137 2 0 136138 1 0 138139 1 0 139140 1 0 140141 1 0 141142 1 0 142143 1 0 143144 2 0 143145 1 0 145146 1 0 146147 1 0 146148 1 0 148149 1 0 145150 1 0 150151 1 0 151152 2 0 151153 1 0 153154 1 0 153155 1 0 155156 1 0 156157 2 0 156158 1 0 158159 1 0 159160 1 0 160161 1 0 161162 1 0 162163 1 0 163164 2 3 163165 1 0 158166 1 0 166167 1 0 167168 2 0 167169 1 0 169170 1 0 170171 1 0 171172 2 0 172173 1 0 173174 2 0 174175 1 0 174176 1 0 176177 2 0 169178 1 0 178179 1 0 179180 2 0 57181 1 0 181182 2 0 181183 1 0 183184 1 0 184185 1 0 185186 1 0 185187 1 0 184188 1 0 188189 2 0 188190 1 0 190191 1 0 191192 1 0 192193 1 0 193194 2 0 194195 1 0 195196 2 0 196197 1 0 196198 1 0 198199 2 0 191200 1 0 200201 2 0 200202 1 0 202203 1 0 203204 1 0 204205 1 0 204206 1 0 206207 1 0 203208 1 0 208209 2 0 208210 1 0 210211 1 0 211212 1 0 212213 1 0 213214 1 0 214215 1 0 215216 2 0 215217 1 0 121 5 1 0 142138 1 0 177171 1 0 199193 1 0 214210 1 0 217 9 1 0 179 14 1 0 134 52 1 0 1218 1 0 1219 1 0 1220 1 0 2221 1 0 2222 1 0 3223 1 6 4224 1 0 4225 1 0 4226 1 0 5227 1 1 6228 1 0 9229 1 6 10230 1 0 10231 1 0 13232 1 0 13233 1 0 14234 1 1 15235 1 0 18236 1 6 19237 1 0 20238 1 0 20239 1 0 20240 1 0 21241 1 0 21242 1 0 21243 1 0 22244 1 0 25245 1 6 26246 1 0 26247 1 0 27248 1 0 27249 1 0 28250 1 0 28251 1 0 29252 1 0 29253 1 0 30254 1 0 30255 1 0 31256 1 0 34257 1 1 35258 1 0 35259 1 0 38260 1 0 39261 1 0 39262 1 0 40263 1 0 43264 1 1 44265 1 0 44266 1 0 45267 1 0 45268 1 0 46269 1 0 46270 1 0 47271 1 0 47272 1 0 48273 1 0 48274 1 0 49275 1 0 52276 1 6 53277 1 0 53278 1 0 56279 1 0 56280 1 0 57281 1 1 58282 1 0 61283 1 6 62284 1 0 62285 1 0 63286 1 0 64287 1 0 67288 1 1 68289 1 0 68290 1 0 69291 1 0 69292 1 0 72293 1 0 73294 1 0 76295 1 0 76296 1 0 77297 1 0 80298 1 6 81299 1 0 81300 1 0 84301 1 0 84302 1 0 85303 1 6 86304 1 0 89305 1 0 89306 1 0 90307 1 0 93308 1 1 94309 1 1 95310 1 0 95311 1 0 95312 1 0 96313 1 0 96314 1 0 97315 1 0 97316 1 0 97317 1 0 98318 1 0 101319 1 6 102320 1 0 103321 1 0 103322 1 0 103323 1 0 104324 1 0 104325 1 0 104326 1 0 105327 1 0 108328 1 1 109329 1 0 109330 1 0 110331 1 0 110332 1 0 112333 1 0 112334 1 0 114335 1 0 117336 1 6 118337 1 0 118338 1 0 119339 1 0 120340 1 0 125341 1 0 126342 1 1 127343 1 0 127344 1 0 128345 1 0 128346 1 0 129347 1 0 129348 1 0 130349 1 0 130350 1 0 131351 1 0 131352 1 0 134353 1 0 135354 1 0 138355 1 1 139356 1 0 139357 1 0 140358 1 0 140359 1 0 141360 1 0 141361 1 0 145362 1 1 146363 1 6 147364 1 0 147365 1 0 147366 1 0 148367 1 0 148368 1 0 149369 1 0 149370 1 0 149371 1 0 150372 1 0 153373 1 1 154374 1 0 154375 1 0 154376 1 0 155377 1 0 158378 1 1 159379 1 0 159380 1 0 160381 1 0 160382 1 0 161383 1 0 161384 1 0 162385 1 0 164386 1 0 165387 1 0 165388 1 0 166389 1 0 169390 1 1 170391 1 0 170392 1 0 172393 1 0 173394 1 0 175395 1 0 176396 1 0 177397 1 0 178398 1 0 183399 1 0 184400 1 1 185401 1 0 186402 1 0 186403 1 0 186404 1 0 187405 1 0 187406 1 0 187407 1 0 190408 1 0 191409 1 6 192410 1 0 192411 1 0 194412 1 0 195413 1 0 197414 1 0 198415 1 0 199416 1 0 202417 1 0 203418 1 1 204419 1 6 205420 1 0 205421 1 0 205422 1 0 206423 1 0 206424 1 0 207425 1 0 207426 1 0 207427 1 0 211428 1 0 211429 1 0 212430 1 0 212431 1 0 213432 1 0 213433 1 0 214434 1 1 217435 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 NPC609634 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	27320
0.1-0.2	21712
0.2-0.3	632
0.3-0.4	124
0.4-0.5	32
0.5-0.6	15
0.6-0.7	7
0.7-0.8	0
0.8-0.85	5
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9248	High Similarity	NPC600735
0.8741	High Similarity	NPC610535
0.8601	High Similarity	NPC477639
0.8108	Intermediate Similarity	NPC477631
0.8054	Intermediate Similarity	NPC477638
0.8039	Intermediate Similarity	NPC600998
0.8039	Intermediate Similarity	NPC610817
0.8039	Intermediate Similarity	NPC611186
0.7867	Intermediate Similarity	NPC477636
0.7821	Intermediate Similarity	NPC477630
0.7248	Intermediate Similarity	NPC606505
0.72	Intermediate Similarity	NPC603072
0.719	Intermediate Similarity	NPC607485
0.7067	Intermediate Similarity	NPC477637
0.7067	Intermediate Similarity	NPC604370
0.7067	Intermediate Similarity	NPC610870
0.6871	Remote Similarity	NPC610649
0.673	Remote Similarity	NPC610952
0.6728	Remote Similarity	NPC601264
0.6646	Remote Similarity	NPC609988
0.6481	Remote Similarity	NPC608521
0.64	Remote Similarity	NPC610704
0.6341	Remote Similarity	NPC607892
0.5935	Remote Similarity	NPC603135
0.5904	Remote Similarity	NPC607866
0.5873	Remote Similarity	NPC605666
0.5657	Remote Similarity	NPC605177
0.5625	Remote Similarity	NPC611013
0.5536	Remote Similarity	NPC600580
0.5536	Remote Similarity	NPC605764
0.5536	Remote Similarity	NPC605765
0.544	Remote Similarity	NPC611556
0.5429	Remote Similarity	NPC600008
0.5429	Remote Similarity	NPC600634
0.5429	Remote Similarity	NPC603103
0.5429	Remote Similarity	NPC604252
0.5118	Remote Similarity	NPC608676
0.5111	Remote Similarity	NPC607277

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC609634 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5084
0.1-0.2	4027
0.2-0.3	39
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