NPASS Compound

Natural Product: NPC601264

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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-3.9384 -0.4362 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 -2.1373 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 -2.9066 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1090 -4.4486 -2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6486 -6.1804 -2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5023 -3.9526 -2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6566 -7.0168 -2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 -7.7874 -3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -8.1566 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 -6.4080 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 -8.6739 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -9.8358 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -9.7437 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -10.4928 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 -12.4336 -3.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 -14.0014 -3.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 -13.6102 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 -11.6838 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 -6.5901 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 -5.1677 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1742 -4.7475 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 -4.1351 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -6.5734 -3.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 -8.0725 -5.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8649 -8.9402 -6.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8383 -6.8340 -4.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8669 -5.3537 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9702 -7.0189 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4279 -5.8923 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5456 -6.0371 3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9554 -6.7161 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 -7.3923 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7422 -3.4492 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2373 -2.5779 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4970 -3.9571 3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6468 -2.2070 3.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8609 0.4940 5.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3147 -0.0943 3.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6428 -1.9255 4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5416 0.7968 4.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 2.0197 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 0.9940 4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 1.6526 2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8181 -0.5946 3.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -0.0746 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 2.6336 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 3.5772 -2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 2.8257 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 6.3685 -3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 7.4437 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2967 8.6002 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 8.3692 -4.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 9.6929 -4.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5503 11.7628 -4.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 11.7876 -6.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 10.3752 -6.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 12.3541 -3.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3059 6.5506 -4.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0786 6.9603 -4.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3066 5.5546 -5.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5438 4.7424 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1616 3.2731 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7112 3.7509 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2770 4.7627 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6307 5.2906 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1844 6.3089 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3067 8.2940 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1623 1.3149 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8026 0.6717 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 -1.3181 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4692 -0.7591 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6590 0.2519 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 -1.7455 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 0.7141 -2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 -0.8418 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 -1.7781 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 -1.0497 -3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -4.6153 -4.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 -4.1198 -5.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 -2.3561 -4.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -4.0409 -7.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 -2.4390 -7.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -2.3428 -7.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 -1.3263 -6.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 -3.7147 -7.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 -2.2226 -7.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 -0.6701 -5.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 -2.3451 -4.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5142 -1.2886 -5.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -0.7943 -7.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -0.1151 -7.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 -0.4886 -9.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -2.0689 -9.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 -1.8879 -9.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 -4.3418 -5.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 -6.9822 -6.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 -5.8776 -8.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9971 -4.5372 -7.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0644 -5.0710 -5.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5155 -7.0912 -5.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4697 -9.8234 -5.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2383 -11.5092 -7.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -10.7980 -8.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3926 -8.5006 -8.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 -6.5974 -4.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -0.1036 5.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7847 -1.8764 8.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 0.8865 8.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0829 0.4889 8.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4228 0.9686 10.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -0.2435 9.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 -0.6780 11.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 -2.0559 10.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -1.3797 12.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -1.7550 12.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 0.9160 12.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 0.1763 13.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -2.4160 9.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -2.9929 6.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 -4.5940 8.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -4.9552 8.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -2.6364 11.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -2.9241 6.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5398 -2.0896 8.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3982 0.0310 8.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 0.7505 7.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 1.2075 9.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 0.2689 10.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 -0.4196 11.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 -1.8001 10.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 -1.0683 9.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5432 0.2757 10.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5575 -2.0177 11.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9915 -2.4853 11.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2864 -0.0714 6.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5779 -2.4803 4.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6753 -1.4865 4.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4242 0.6580 4.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6526 1.0225 4.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3706 0.6575 6.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4221 -1.3497 7.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4679 -2.8976 6.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8627 -1.7941 6.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5110 -1.6793 2.3240 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 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 13 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 21 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 2 0 29 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 54 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 2 0 68 69 1 0 69 70 2 0 70 71 1 0 70 72 1 0 72 73 2 0 65 74 1 0 74 75 1 0 75 76 2 0 75 77 1 0 77 78 1 0 77 79 1 0 79 80 1 0 80 81 2 0 80 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 1 0 88 89 1 0 89 90 2 0 89 91 1 0 91 92 1 0 92 93 1 0 91 94 1 0 94 95 1 0 95 96 2 0 95 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 100101 1 0 101102 1 0 102103 1 0 103104 1 0 104105 2 0 104106 1 0 106107 1 0 106108 1 0 108109 1 0 109110 2 0 102111 1 0 111112 2 0 111113 1 0 113114 1 0 114115 1 0 115116 2 0 115117 1 0 117118 1 0 118119 1 0 119120 1 0 120121 1 0 121122 2 0 121123 1 0 118124 1 0 124125 2 0 124126 1 0 126127 1 0 127128 1 0 128129 1 0 127130 1 0 130131 2 0 130132 1 0 97133 1 0 133134 1 0 134135 2 0 134136 1 0 136137 1 0 137138 1 0 138139 2 0 138140 1 0 140141 1 0 141142 1 0 142143 1 0 143144 1 0 144145 1 0 145146 2 0 145147 1 0 147148 1 0 148149 1 0 148150 1 0 150151 1 0 147152 1 0 152153 1 0 153154 2 0 153155 1 0 155156 1 0 156157 1 0 157158 2 0 158159 1 0 159160 1 0 160161 2 0 161162 1 0 162163 2 0 163164 1 0 164165 2 0 155166 1 0 166167 1 0 167168 2 0 87169 1 0 169170 2 0 169171 1 0 171172 1 0 172173 1 0 173174 1 0 174175 1 0 175176 1 0 176177 1 0 172178 1 0 178179 2 0 178180 1 0 180181 1 0 181182 1 0 182183 1 0 183184 2 0 183185 1 0 181186 1 0 186187 2 0 186188 1 0 188189 1 0 189190 1 0 190191 1 0 191192 1 0 192193 1 0 193194 1 0 189195 1 0 195196 2 0 195197 1 0 197198 1 0 198199 1 0 199200 1 0 199201 1 0 198202 1 0 202203 2 0 202204 1 0 109 5 1 0 144140 1 0 165157 1 0 37 31 1 0 204 41 1 0 167 46 1 0 61 56 1 0 73 67 1 0 132 82 1 0 165160 1 0 1205 1 0 1206 1 0 1207 1 0 2208 1 0 2209 1 0 3210 1 1 4211 1 0 4212 1 0 4213 1 0 5214 1 6 6215 1 0 9216 1 0 9217 1 0 10218 1 0 13219 1 6 14220 1 0 14221 1 0 16222 1 0 16223 1 0 18224 1 0 21225 1 6 22226 1 1 23227 1 0 23228 1 0 23229 1 0 24230 1 0 24231 1 0 25232 1 0 25233 1 0 25234 1 0 26235 1 0 29236 1 6 30237 1 0 30238 1 0 32239 1 0 33240 1 0 35241 1 0 36242 1 0 37243 1 0 38244 1 0 41245 1 1 42246 1 0 42247 1 0 45248 1 0 45249 1 0 46250 1 1 47251 1 0 50252 1 0 50253 1 0 51254 1 0 54255 1 6 55256 1 0 55257 1 0 57258 1 0 58259 1 0 59260 1 0 60261 1 0 61262 1 0 62263 1 0 65264 1 1 66265 1 0 66266 1 0 68267 1 0 69268 1 0 71269 1 0 72270 1 0 73271 1 0 74272 1 0 77273 1 6 78274 1 0 78275 1 0 78276 1 0 79277 1 0 82278 1 6 83279 1 0 83280 1 0 86281 1 0 86282 1 0 87283 1 6 88284 1 0 91285 1 6 92286 1 0 92287 1 0 93288 1 0 94289 1 0 97290 1 6 98291 1 0 98292 1 0 101293 1 0 101294 1 0 102295 1 1 103296 1 0 106297 1 6 107298 1 0 107299 1 0 107300 1 0 108301 1 0 113302 1 0 114303 1 0 114304 1 0 117305 1 0 118306 1 6 119307 1 0 119308 1 0 120309 1 0 120310 1 0 123311 1 0 126312 1 0 127313 1 1 128314 1 0 128315 1 0 129316 1 0 132317 1 0 133318 1 0 136319 1 0 136320 1 0 137321 1 0 140322 1 1 141323 1 0 141324 1 0 142325 1 0 142326 1 0 143327 1 0 143328 1 0 147329 1 6 148330 1 6 149331 1 0 149332 1 0 149333 1 0 150334 1 0 150335 1 0 151336 1 0 151337 1 0 151338 1 0 152339 1 0 155340 1 1 156341 1 0 156342 1 0 158343 1 0 159344 1 0 161345 1 0 162346 1 0 163347 1 0 164348 1 0 166349 1 0 171350 1 0 172351 1 1 173352 1 0 173353 1 0 174354 1 0 174355 1 0 175356 1 0 175357 1 0 176358 1 0 176359 1 0 177360 1 0 177361 1 0 180362 1 0 181363 1 6 182364 1 0 182365 1 0 185366 1 0 188367 1 0 189368 1 1 190369 1 0 190370 1 0 191371 1 0 191372 1 0 192373 1 0 192374 1 0 193375 1 0 193376 1 0 194377 1 0 194378 1 0 197379 1 0 198380 1 6 199381 1 0 200382 1 0 200383 1 0 200384 1 0 201385 1 0 201386 1 0 201387 1 0 204388 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 NPC601264 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	25622
0.1-0.2	23031
0.2-0.3	944
0.3-0.4	155
0.4-0.5	49
0.5-0.6	32
0.6-0.7	13
0.7-0.8	0
0.8-0.85	4
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9014	High Similarity	NPC607485
0.8699	High Similarity	NPC610952
0.8333	Intermediate Similarity	NPC609988
0.8258	Intermediate Similarity	NPC600998
0.8258	Intermediate Similarity	NPC611186
0.8153	Intermediate Similarity	NPC477630
0.7785	Intermediate Similarity	NPC603072
0.7651	Intermediate Similarity	NPC610870
0.717	Intermediate Similarity	NPC477639
0.7078	Intermediate Similarity	NPC600735
0.7078	Intermediate Similarity	NPC604370
0.6975	Remote Similarity	NPC477631
0.6829	Remote Similarity	NPC477638
0.68	Remote Similarity	NPC610704
0.6752	Remote Similarity	NPC477637
0.6728	Remote Similarity	NPC609634
0.6566	Remote Similarity	NPC610535
0.6556	Remote Similarity	NPC603629
0.6556	Remote Similarity	NPC606524
0.6467	Remote Similarity	NPC477636
0.6264	Remote Similarity	NPC610817
0.6154	Remote Similarity	NPC611717
0.6127	Remote Similarity	NPC607277
0.6023	Remote Similarity	NPC610649
0.5975	Remote Similarity	NPC603135
0.5966	Remote Similarity	NPC605177
0.5932	Remote Similarity	NPC611013
0.5886	Remote Similarity	NPC604566
0.5886	Remote Similarity	NPC611091
0.5823	Remote Similarity	NPC323927
0.5793	Remote Similarity	NPC600192
0.5739	Remote Similarity	NPC600008
0.5739	Remote Similarity	NPC600634
0.5739	Remote Similarity	NPC603103
0.5739	Remote Similarity	NPC603201
0.5739	Remote Similarity	NPC604252
0.5732	Remote Similarity	NPC601051
0.5732	Remote Similarity	NPC609990
0.5714	Remote Similarity	NPC604059
0.5714	Remote Similarity	NPC606505
0.5657	Remote Similarity	NPC608521
0.5617	Remote Similarity	NPC601205
0.5562	Remote Similarity	NPC600257
0.5529	Remote Similarity	NPC608676
0.5497	Remote Similarity	NPC478028
0.5471	Remote Similarity	NPC478029
0.5377	Remote Similarity	NPC607866
0.5366	Remote Similarity	NPC604994
0.5341	Remote Similarity	NPC601582
0.5341	Remote Similarity	NPC603992
0.5341	Remote Similarity	NPC610984
0.5253	Remote Similarity	NPC607511
0.5193	Remote Similarity	NPC607892
0.5148	Remote Similarity	NPC600611
0.5123	Remote Similarity	NPC605666
0.5099	Remote Similarity	NPC606523

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC601264 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4189
0.1-0.2	4839
0.2-0.3	119
0.3-0.4	3
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