NPASS Compound

Natural Product: NPC471024

Natural Product ID	NPC471024
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Purgin Ii
IUPAC Name	n.a.
Synonyms	Purgin II
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2336636
PubChem CID	71720744
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0003918] Saccharolipids

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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11.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0561 10.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7064 15.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5494 16.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5233 13.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6268 15.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3554 14.9981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9539 12.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0506 10.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.6135 12.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.1431 16.0786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.0736 12.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.2922 17.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -24.5903 18.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -27.4094 17.9451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -27.9303 14.9907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -25.6322 13.0623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0512 18.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8156 19.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7907 20.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5303 21.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5758 21.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7926 22.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6582 19.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9921 16.6469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6196 17.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.6431 5.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -26.3026 3.8313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.0070 -2.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.2610 -3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.5201 -3.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7010 -4.7185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.2140 -6.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.0331 -5.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.5461 -6.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.7271 -7.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.2401 -8.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -24.0592 -7.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.1627 -9.8436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -13.5464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -7.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -7.5485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -10.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 -7.9739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -8.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 -11.5871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 -13.5464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 -11.7653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 -7.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 -11.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3354 -10.8939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6335 -8.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1125 -6.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2935 -4.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9953 -6.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 -5.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -4.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 -3.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -2.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -2.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -1.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 -4.3785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -7.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 -6.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -13.6141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -16.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 -14.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -17.7999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0691 -20.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 -20.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 -17.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 -18.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 -19.6832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0416 -15.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3365 -15.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5548 -13.5817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6913 -11.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4468 -12.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6186 -11.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3081 -11.3738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5855 -11.3738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2750 -11.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3547 -12.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2023 -11.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7129 -13.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8575 -12.6856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4962 -15.5239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0411 -14.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7312 -17.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4093 -15.8648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1656 -19.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4919 -18.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0205 -20.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7452 -19.7861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0191 -22.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3458 -22.0533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3318 -20.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2286 -22.0533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3015 -18.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4600 -24.4519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4572 -24.4947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1774 -24.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8572 -25.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5582 -27.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6486 -24.3165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7736 -22.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4243 -20.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1140 -23.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6188 -20.6741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8008 -21.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4544 -23.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7949 -24.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.1413 -21.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.4817 -22.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.1353 -25.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.1490 -24.6153 0.0000 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 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 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 25 30 1 0 30 31 1 0 31 32 2 0 31 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 39 40 1 0 40 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 46 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 55 56 1 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 58 61 1 0 57 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 2 0 71 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 68 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 85 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 89 92 1 0 88 93 1 0 67 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 97 99 1 0 99100 1 0 100101 1 0 101102 1 0 100103 1 0 103104 1 0 104105 2 0 104106 1 0 106107 2 0 107108 1 0 108109 2 0 109110 1 0 110111 2 0 111112 1 0 112113 2 0 99114 1 0 114115 1 0 115116 2 0 115117 1 0 117118 1 0 118119 1 0 117120 1 0 50121 1 0 49122 1 0 42123 1 0 123124 1 0 124125 1 0 125126 1 0 126127 1 0 17128 1 0 128129 1 0 129130 1 0 130131 1 0 131132 1 0 131133 1 0 133134 1 0 134135 1 0 135136 1 0 134137 1 0 137138 1 0 138139 2 0 138140 1 0 140141 2 0 141142 1 0 142143 2 0 143144 1 0 144145 2 0 145146 1 0 146147 2 0 133148 1 0 148149 1 0 149150 2 0 149151 1 0 151152 1 0 152153 1 0 151154 1 0 16155 1 0 14156 1 0 156157 1 0 157158 1 0 158159 1 0 158160 1 0 160161 1 0 161162 1 0 162163 1 0 163164 1 0 162165 1 0 165166 1 0 166167 2 0 166168 1 0 168169 1 0 169170 1 0 170171 1 0 171172 1 0 172173 1 0 173174 1 0 174175 1 0 175176 1 0 176177 1 0 177178 1 0 178179 1 0 179180 1 0 180181 1 0 180182 1 0 182183 1 0 182184 1 0 184185 1 0 185186 1 0 185187 1 0 187188 1 0 184189 1 0 177190 1 0 190191 1 0 191192 1 0 192193 1 0 193194 1 0 18 13 1 0 27 20 1 0 51 44 1 0 59 53 1 0 69 63 1 0 90 83 1 0 101 95 1 0 113108 1 0 135129 1 0 147142 1 0 163157 1 0 186179 1 0 181161 1 0 1195 1 0 1196 1 0 1197 1 0 2198 1 0 2199 1 0 3200 1 0 3201 1 0 4202 1 0 4203 1 0 5204 1 0 5205 1 0 6206 1 0 6207 1 0 7208 1 0 7209 1 0 8210 1 0 8211 1 0 9212 1 0 9213 1 0 13214 1 1 14215 1 6 16216 1 1 17217 1 6 18218 1 1 20219 1 1 22220 1 1 23221 1 0 23222 1 0 24223 1 0 25224 1 6 26225 1 1 27226 1 6 28227 1 0 29228 1 0 33229 1 0 33230 1 0 34231 1 0 34232 1 0 35233 1 0 35234 1 0 36235 1 0 36236 1 0 37237 1 0 37238 1 0 38239 1 0 38240 1 0 39241 1 0 39242 1 0 40243 1 0 40244 1 0 41245 1 0 41246 1 0 42247 1 1 44248 1 1 46249 1 1 47250 1 0 47251 1 0 48252 1 0 49253 1 6 50254 1 1 51255 1 6 53256 1 1 55257 1 6 56258 1 0 56259 1 0 56260 1 0 57261 1 1 58262 1 6 59263 1 6 60264 1 0 61265 1 0 63266 1 1 65267 1 6 66268 1 0 66269 1 0 66270 1 0 67271 1 1 68272 1 6 69273 1 6 73274 1 0 73275 1 0 74276 1 0 74277 1 0 75278 1 0 75279 1 0 76280 1 0 76281 1 0 77282 1 0 77283 1 0 78284 1 0 78285 1 0 79286 1 0 79287 1 0 80288 1 0 80289 1 0 81290 1 0 81291 1 0 81292 1 0 83293 1 1 85294 1 1 86295 1 0 86296 1 0 87297 1 0 88298 1 6 89299 1 1 90300 1 6 91301 1 0 92302 1 0 93303 1 0 95304 1 6 97305 1 1 98306 1 0 98307 1 0 98308 1 0 99309 1 6 100310 1 1 101311 1 1 102312 1 0 106313 1 0 107314 1 0 109315 1 0 110316 1 0 111317 1 0 112318 1 0 113319 1 0 117320 1 1 118321 1 0 118322 1 0 119323 1 0 119324 1 0 119325 1 0 120326 1 0 120327 1 0 120328 1 0 121329 1 0 122330 1 0 123331 1 0 123332 1 0 124333 1 0 124334 1 0 125335 1 0 125336 1 0 126337 1 0 126338 1 0 127339 1 0 127340 1 0 127341 1 0 129342 1 1 131343 1 6 132344 1 0 132345 1 0 132346 1 0 133347 1 1 134348 1 6 135349 1 6 136350 1 0 140351 1 0 141352 1 0 143353 1 0 144354 1 0 145355 1 0 146356 1 0 147357 1 0 151358 1 6 152359 1 0 152360 1 0 153361 1 0 153362 1 0 153363 1 0 154364 1 0 154365 1 0 154366 1 0 155367 1 0 155368 1 0 155369 1 0 157370 1 6 158371 1 1 159372 1 0 159373 1 0 159374 1 0 161375 1 6 162376 1 1 163377 1 1 164378 1 0 168379 1 0 168380 1 0 169381 1 0 169382 1 0 170383 1 0 170384 1 0 171385 1 0 171386 1 0 172387 1 0 172388 1 0 173389 1 0 173390 1 0 174391 1 0 174392 1 0 175393 1 0 175394 1 0 176395 1 0 176396 1 0 177397 1 6 179398 1 6 180399 1 1 182400 1 6 183401 1 0 184402 1 1 185403 1 6 187404 1 0 187405 1 0 188406 1 0 189407 1 0 190408 1 0 190409 1 0 191410 1 0 191411 1 0 192412 1 0 192413 1 0 193414 1 0 193415 1 0 194416 1 0 194417 1 0 194418 1 0 M END

Standard InCHIKey	KBURMVDNPRIDQL-RBNNPITQSA-N
Standard InCHI	InChI=1S/C140H224O54/c1-15-21-25-27-31-39-55-67-95(147)183-127-125(193-132-107(159)102(154)99(151)89(73-141)175-132)117(189-134-111(163)120(115(81(11)168-134)185-129(165)77(7)19-5)180-97(149)71-69-85-57-47-43-48-58-85)83(13)171-139(127)187-113-79(9)167-131(108(160)105(113)157)191-122-103(155)100(152)90(74-142)176-137(122)173-87(61-45-23-17-3)63-51-37-33-29-35-41-53-65-93(145)179-119-92(76-144)178-133(109(161)106(119)158)194-126-118(190-135-112(164)121(116(82(12)169-135)186-130(166)78(8)20-6)181-98(150)72-70-86-59-49-44-50-60-86)84(14)172-140(128(126)184-96(148)68-56-40-32-28-26-22-16-2)188-114-80(10)170-136-124(110(114)162)182-94(146)66-54-42-36-30-34-38-52-64-88(62-46-24-18-4)174-138-123(192-136)104(156)101(153)91(75-143)177-138/h43-44,47-50,57-60,69-72,77-84,87-92,99-128,131-144,151-164H,15-42,45-46,51-56,61-68,73-76H2,1-14H3/b71-69+,72-70+/t77-,78-,79-,80-,81-,82-,83-,84-,87-,88-,89+,90+,91+,92+,99+,100+,101+,102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119+,120-,121-,122+,123+,124+,125+,126+,127+,128+,131-,132-,133-,134-,135-,136-,137+,138+,139-,140-/m0/s1
SMILES	CCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC(=O)CCCCCCCCC[C@@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)CCCCCCCCC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)/C=C/c1ccccc1)OC(=O)[C@H](CC)C)O)O)CCCCC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)/C=C/c1ccccc1)OC(=O)[C@H](CC)C)C)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1O)OC(=O)CCCCCCCCC[C@@H](O[C@H]1[C@H](O2)[C@@H](O)[C@@H]([C@H](O1)CO)O)CCCCC

Calculated Properties

Physi-Chem Properties

Molecular Weight:	2769.48	Volume:	2751.249 ? Van der Waals volume.
Dense:	1.007	LogP:	9.936 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	7.395 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-7.387 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	76.0	Rigid Bonds:	98.0
TPSA:	759.14 ? Topological Polar Surface Area.	H-Bond Acceptor:	54.0
H-Bond Donor:	18.0	Rings:	13.0
Heavy Atoms:	54.0

MedChem Properties

QED Drug-Likeness Score:	0.013	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.332	Fsp³:	0.829
MCE-18:	357.281 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	1.0	Fluc inhibitor:	0.667 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.083 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.333 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.443	Promiscuous compounds:	0.213

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.744	MDCK Permeability:	-5.325
Pgp-inhibitor:	0.0	Pgp-substrate:	0.998
PAMPA:	0.999 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.805
20% Bioavailability (F20%):	0.443	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.751
Plasma Protein Binding (PPB):	95.908%	Volume Distribution (VD):	-0.346
Fu:	3.182% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.069

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.001 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-0.937

Half-life (T1/2):

8.334

ADMET: Toxicity

hERG Blockers:	0.026	hERG Blockers (10um):	0.011
Human Hepatotoxicity (H-HT):	0.647	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.741	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.769	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.926
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.919
BCF:	-0.232 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	6.375 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	8.438 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.985 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO19106	Ipomoea purga	Species	Convolvulaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[21446661]
NPO19106	Ipomoea purga	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23273047]
NPO19106	Ipomoea purga	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19106	Ipomoea purga	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

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

Activity Type	# Activity
FC	3
IC50	2

Activity Type	# Activity
Cell line	3
Individual protein	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	FC	>	2140.6	n.a.	PMID[17877337]
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	FC	>	1687.5	n.a.	PMID[17877337]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell line	MCF7	Homo sapiens	FC	>	73.4	n.a.	PMID[17877337]
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	25.0	ug.mL-1	PMID[24913558]

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 NPC471024 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	15211
0.1-0.2	30246
0.2-0.3	3932
0.3-0.4	344
0.4-0.5	37
0.5-0.6	60
0.6-0.7	14
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.94	High Similarity	NPC471025
0.9167	High Similarity	NPC147032
0.8173	Intermediate Similarity	NPC77651
0.8113	Intermediate Similarity	NPC10883
0.7778	Intermediate Similarity	NPC290276
0.7407	Intermediate Similarity	NPC35338
0.7407	Intermediate Similarity	NPC204214
0.7407	Intermediate Similarity	NPC92283
0.7339	Intermediate Similarity	NPC28069
0.7297	Intermediate Similarity	NPC10121
0.7297	Intermediate Similarity	NPC198918
0.7248	Intermediate Similarity	NPC63404
0.7	Intermediate Similarity	NPC124878
0.7	Intermediate Similarity	NPC231888
0.6636	Remote Similarity	NPC184915
0.6636	Remote Similarity	NPC224953
0.6514	Remote Similarity	NPC44782
0.6481	Remote Similarity	NPC183888
0.6481	Remote Similarity	NPC259294
0.6381	Remote Similarity	NPC109887
0.6364	Remote Similarity	NPC471026
0.633	Remote Similarity	NPC126685
0.6296	Remote Similarity	NPC478726
0.6239	Remote Similarity	NPC162925
0.6126	Remote Similarity	NPC472200
0.6055	Remote Similarity	NPC472204
0.6055	Remote Similarity	NPC119583
0.6	Remote Similarity	NPC483170
0.5981	Remote Similarity	NPC477326
0.5946	Remote Similarity	NPC115013
0.5909	Remote Similarity	NPC307400
0.5909	Remote Similarity	NPC27289
0.5888	Remote Similarity	NPC89843
0.5888	Remote Similarity	NPC477331
0.5872	Remote Similarity	NPC478725
0.5849	Remote Similarity	NPC87153
0.5833	Remote Similarity	NPC477344
0.5833	Remote Similarity	NPC600446
0.5833	Remote Similarity	NPC605013
0.5818	Remote Similarity	NPC478723
0.5818	Remote Similarity	NPC478724
0.5818	Remote Similarity	NPC477319
0.5804	Remote Similarity	NPC169345
0.5766	Remote Similarity	NPC143421
0.5741	Remote Similarity	NPC478734
0.5702	Remote Similarity	NPC123204
0.5676	Remote Similarity	NPC472205
0.5664	Remote Similarity	NPC290012
0.5664	Remote Similarity	NPC477317
0.5664	Remote Similarity	NPC477318
0.5648	Remote Similarity	NPC604005
0.5648	Remote Similarity	NPC605014
0.5636	Remote Similarity	NPC478733
0.5575	Remote Similarity	NPC238264
0.5575	Remote Similarity	NPC477345
0.5556	Remote Similarity	NPC478727
0.5556	Remote Similarity	NPC22742
0.5556	Remote Similarity	NPC477346
0.5536	Remote Similarity	NPC297768
0.5512	Remote Similarity	NPC600940
0.5481	Remote Similarity	NPC478729
0.5476	Remote Similarity	NPC600721
0.5476	Remote Similarity	NPC605872
0.547	Remote Similarity	NPC478728
0.5446	Remote Similarity	NPC146992
0.5446	Remote Similarity	NPC85759
0.5446	Remote Similarity	NPC478722
0.5446	Remote Similarity	NPC267592
0.544	Remote Similarity	NPC600672
0.5421	Remote Similarity	NPC477330
0.5413	Remote Similarity	NPC113745
0.5413	Remote Similarity	NPC477320
0.5413	Remote Similarity	NPC477323
0.5413	Remote Similarity	NPC477325
0.5413	Remote Similarity	NPC609436
0.5391	Remote Similarity	NPC610997
0.537	Remote Similarity	NPC281563
0.537	Remote Similarity	NPC477329
0.536	Remote Similarity	NPC611287
0.5351	Remote Similarity	NPC294748
0.5333	Remote Similarity	NPC475241
0.5315	Remote Similarity	NPC477332
0.5278	Remote Similarity	NPC477328
0.5259	Remote Similarity	NPC238056
0.5197	Remote Similarity	NPC610996
0.5185	Remote Similarity	NPC146380
0.5093	Remote Similarity	NPC477350
0.5047	Remote Similarity	NPC606819

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471024 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5254
0.1-0.2	3823
0.2-0.3	71
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