NPASS Compound

Natural Product: NPC607485

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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-1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 1.8989 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 3.6557 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 1.6335 -5.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 -1.1285 -4.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 0.7234 -5.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 1.6647 -4.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -0.0948 -5.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4676 0.7260 -6.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 -1.9073 -5.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 -0.9734 -7.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4158 -2.8276 -7.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6378 -2.1118 -6.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 -0.5343 -8.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7795 -0.1875 -7.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 -1.3657 -3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 -2.5804 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6929 0.0674 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 -1.1810 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2164 -4.9424 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6365 -3.2476 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1896 -3.2741 -3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7520 -4.0452 -4.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8502 -1.2065 -5.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0931 -2.3320 -7.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9383 -0.5865 -7.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0588 -1.9443 -8.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1892 0.2794 -5.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2967 2.6815 -4.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4391 0.8301 -3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9369 2.3498 -2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5123 1.2711 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4788 2.5707 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8799 0.0651 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0288 3.6069 -4.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7381 6.3832 -3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5561 5.2409 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3083 5.9259 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1556 6.1566 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3182 5.7065 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8266 7.4068 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5016 4.2329 4.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3215 3.4202 2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6885 1.8599 4.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2312 4.1219 5.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9886 3.3818 8.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2786 3.0677 8.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1271 1.3680 9.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6178 0.5553 2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 1.4151 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 1.0734 4.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 -0.2178 2.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1447 -0.9307 3.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9794 -1.3117 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8221 9.1219 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8159 10.4984 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9190 11.6390 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8613 10.1438 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1111 9.1529 -3.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 10.8587 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 8.6244 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 10.3309 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 10.4355 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 12.0248 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 12.4224 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 13.8354 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 12.7465 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 11.6627 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 12.2359 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 13.8908 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 14.4100 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 13.8549 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 9.1066 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 7.1835 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 8.5189 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 8.9346 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 7.9334 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 9.8214 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 9.7506 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 11.3430 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6452 11.0936 -2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 6.3166 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2796 6.6426 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5477 8.5027 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3693 7.0555 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6245 8.0821 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5291 6.5935 -2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2967 7.9651 -3.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6735 8.4513 -4.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0917 10.4141 -3.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6224 10.4511 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3469 9.5372 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6839 11.0360 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8837 4.8307 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8002 2.7102 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5923 3.5820 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3743 2.0321 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6524 5.5886 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6057 6.9520 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6390 5.8067 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2792 3.6577 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2823 2.2630 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 2.2061 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6914 -5.2296 -3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4848 -7.7887 -2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8475 -8.0659 -4.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3529 -6.8168 -6.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9697 -7.8688 -6.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 -6.3471 -5.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3068 -9.8918 -4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8163 -9.9130 -5.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 -9.3879 -5.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 -9.3052 -3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 -9.6349 -4.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 -7.9907 -5.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 -6.6331 -4.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 -6.4435 -7.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 -7.9524 -9.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 -10.3663 -10.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 -12.2645 -9.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 -12.2206 -7.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 -10.3592 -5.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 -8.3392 -3.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0607 -9.2002 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -9.7630 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 -11.6592 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -10.9073 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -11.3889 -3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 -9.2961 -3.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 -8.1784 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 -9.6838 -2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 -10.5710 -4.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -10.9978 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -9.1074 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 -8.2948 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 -8.0923 3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -7.4433 3.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 -6.2274 2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -5.3370 3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 -5.0484 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 -4.0751 2.5269 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 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 26 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 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 43 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 51 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 2 0 60 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 68 74 1 0 74 75 1 0 75 76 2 0 75 77 1 0 77 78 1 0 78 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 86 89 1 0 89 90 1 0 90 91 2 0 90 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 2 0 95 97 1 0 92 98 1 0 98 99 1 0 99100 2 0 99101 1 0 101102 1 0 102103 1 0 103104 2 0 103105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 110111 1 0 111112 1 0 112113 2 0 112114 1 0 114115 1 0 115116 1 0 116117 2 0 110118 1 0 118119 2 0 118120 1 0 120121 1 0 121122 1 0 122123 1 0 121124 1 0 124125 2 0 124126 1 0 105127 1 0 127128 1 0 128129 2 0 128130 1 0 130131 1 0 131132 1 0 132133 1 0 133134 1 0 134135 1 0 135136 2 0 135137 1 0 137138 1 0 138139 1 0 138140 1 0 140141 1 0 137142 1 0 142143 1 0 143144 2 0 143145 1 0 145146 1 0 146147 1 0 147148 2 0 147149 1 0 149150 1 0 150151 1 0 151152 1 0 151153 2 0 149154 1 0 154155 1 0 155156 2 0 155157 1 0 157158 1 0 158159 1 0 159160 1 0 160161 1 0 161162 1 0 157163 1 0 163164 1 0 164165 2 0 164166 1 0 166167 1 0 167168 1 0 168169 2 0 169170 1 0 170171 2 0 171172 1 0 171173 1 0 173174 2 0 166175 1 0 175176 1 0 176177 2 0 82178 1 0 178179 2 0 178180 1 0 180181 1 0 181182 1 0 182183 1 0 182184 1 0 181185 1 0 185186 2 0 185187 1 0 187188 1 0 188189 1 0 189190 1 0 190191 2 0 191192 1 0 192193 1 0 193194 2 0 194195 1 0 195196 2 0 196197 1 0 197198 2 0 188199 1 0 199200 2 0 199201 1 0 201202 1 0 202203 1 0 203204 1 0 203205 1 0 205206 1 0 202207 1 0 207208 2 0 207209 1 0 209210 1 0 210211 1 0 211212 1 0 212213 1 0 213214 1 0 214215 2 0 214216 1 0 116 5 1 0 134130 1 0 174168 1 0 198190 1 0 213209 1 0 216 34 1 0 176 39 1 0 198193 1 0 126 77 1 0 1217 1 0 1218 1 0 1219 1 0 2220 1 0 2221 1 0 3222 1 6 4223 1 0 4224 1 0 4225 1 0 5226 1 6 6227 1 0 9228 1 1 10229 1 0 10230 1 0 10231 1 0 11232 1 0 14233 1 6 15234 1 0 15235 1 0 16236 1 0 17237 1 0 20238 1 1 21239 1 0 21240 1 0 22241 1 0 23242 1 0 26243 1 6 27244 1 1 28245 1 0 28246 1 0 28247 1 0 29248 1 0 29249 1 0 30250 1 0 30251 1 0 30252 1 0 31253 1 0 34254 1 6 35255 1 0 35256 1 0 38257 1 0 38258 1 0 39259 1 1 40260 1 0 43261 1 1 44262 1 6 45263 1 0 45264 1 0 45265 1 0 46266 1 0 46267 1 0 47268 1 0 47269 1 0 47270 1 0 48271 1 0 51272 1 6 52273 1 0 52274 1 0 53275 1 0 53276 1 0 54277 1 0 54278 1 0 55279 1 0 55280 1 0 56281 1 0 56282 1 0 57283 1 0 60284 1 6 61285 1 0 61286 1 0 63287 1 0 63288 1 0 65289 1 0 68290 1 6 69291 1 0 69292 1 0 70293 1 0 70294 1 0 71295 1 0 71296 1 0 72297 1 0 72298 1 0 73299 1 0 73300 1 0 74301 1 0 77302 1 1 78303 1 0 78304 1 0 81305 1 0 81306 1 0 82307 1 1 83308 1 0 86309 1 1 87310 1 0 87311 1 0 88312 1 0 89313 1 0 92314 1 6 93315 1 0 93316 1 0 94317 1 0 94318 1 0 97319 1 0 98320 1 0 101321 1 0 101322 1 0 102323 1 0 105324 1 1 106325 1 0 106326 1 0 109327 1 0 109328 1 0 110329 1 1 111330 1 0 114331 1 0 114332 1 0 115333 1 0 120334 1 0 121335 1 6 122336 1 0 122337 1 0 123338 1 0 126339 1 0 127340 1 0 130341 1 1 131342 1 0 131343 1 0 132344 1 0 132345 1 0 133346 1 0 133347 1 0 137348 1 1 138349 1 6 139350 1 0 139351 1 0 139352 1 0 140353 1 0 140354 1 0 141355 1 0 141356 1 0 141357 1 0 142358 1 0 145359 1 0 145360 1 0 146361 1 0 149362 1 1 150363 1 0 150364 1 0 152365 1 0 152366 1 0 154367 1 0 157368 1 1 158369 1 0 158370 1 0 159371 1 0 159372 1 0 160373 1 0 160374 1 0 161375 1 0 161376 1 0 162377 1 0 162378 1 0 163379 1 0 166380 1 1 167381 1 0 167382 1 0 169383 1 0 170384 1 0 172385 1 0 173386 1 0 174387 1 0 175388 1 0 180389 1 0 181390 1 1 182391 1 0 183392 1 0 183393 1 0 183394 1 0 184395 1 0 184396 1 0 184397 1 0 187398 1 0 188399 1 6 189400 1 0 189401 1 0 191402 1 0 192403 1 0 194404 1 0 195405 1 0 196406 1 0 197407 1 0 201408 1 0 202409 1 1 203410 1 1 204411 1 0 204412 1 0 204413 1 0 205414 1 0 205415 1 0 206416 1 0 206417 1 0 206418 1 0 210419 1 0 210420 1 0 211421 1 0 211422 1 0 212423 1 0 212424 1 0 213425 1 6 216426 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 NPC607485 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	26312
0.1-0.2	22394
0.2-0.3	893
0.3-0.4	150
0.4-0.5	55
0.5-0.6	25
0.6-0.7	11
0.7-0.8	0
0.8-0.85	0
0.85-0.9	2
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9203	High Similarity	NPC610952
0.9097	High Similarity	NPC600998
0.9097	High Similarity	NPC611186
0.9014	High Similarity	NPC601264
0.8936	High Similarity	NPC609988
0.8844	High Similarity	NPC477630
0.7724	Intermediate Similarity	NPC603072
0.7708	Intermediate Similarity	NPC600735
0.7586	Intermediate Similarity	NPC610870
0.7434	Intermediate Similarity	NPC477639
0.7347	Intermediate Similarity	NPC604370
0.719	Intermediate Similarity	NPC609634
0.707	Intermediate Similarity	NPC477638
0.7024	Intermediate Similarity	NPC610704
0.7006	Intermediate Similarity	NPC477631
0.7006	Intermediate Similarity	NPC610535
0.7	Intermediate Similarity	NPC477637
0.6768	Remote Similarity	NPC610817
0.6584	Remote Similarity	NPC477636
0.6524	Remote Similarity	NPC607277
0.625	Remote Similarity	NPC605177
0.6242	Remote Similarity	NPC603629
0.6242	Remote Similarity	NPC606524
0.6213	Remote Similarity	NPC611013
0.6012	Remote Similarity	NPC600008
0.6012	Remote Similarity	NPC600634
0.6012	Remote Similarity	NPC603103
0.6012	Remote Similarity	NPC604252
0.5909	Remote Similarity	NPC601205
0.5886	Remote Similarity	NPC600192
0.5817	Remote Similarity	NPC323927
0.5802	Remote Similarity	NPC606505
0.5779	Remote Similarity	NPC611091
0.5774	Remote Similarity	NPC611717
0.5769	Remote Similarity	NPC603135
0.5731	Remote Similarity	NPC600257
0.5731	Remote Similarity	NPC603201
0.5705	Remote Similarity	NPC604059
0.5657	Remote Similarity	NPC610649
0.5625	Remote Similarity	NPC601051
0.5625	Remote Similarity	NPC609990
0.5577	Remote Similarity	NPC604566
0.5576	Remote Similarity	NPC478028
0.5549	Remote Similarity	NPC478029
0.5533	Remote Similarity	NPC607511
0.5422	Remote Similarity	NPC608676
0.5346	Remote Similarity	NPC604994
0.5287	Remote Similarity	NPC608521
0.5252	Remote Similarity	NPC473640
0.5233	Remote Similarity	NPC601582
0.5233	Remote Similarity	NPC603992
0.5233	Remote Similarity	NPC610984
0.5127	Remote Similarity	NPC607866

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC607485 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4562
0.1-0.2	4488
0.2-0.3	98
0.3-0.4	2
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