NPASS Compound

Natural Product: NPC471025

Natural Product ID	NPC471025
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Purgin Iii
IUPAC Name	n.a.
Synonyms	Purgin III
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2336637
PubChem CID	71720092
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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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6587 7.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3982 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 -16.0968 18.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8363 19.6205 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 -15.3154 22.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2698 23.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0093 24.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0549 24.0521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2716 25.7898 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 0.3991 -10.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 -15.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 -16.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -14.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -16.8004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3777 -12.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 -10.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -10.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -9.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2077 -11.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4577 -7.7209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7077 -6.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7077 -6.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2077 -9.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7077 -11.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7077 -11.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2672 -14.9433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6691 -16.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4191 -17.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0172 -16.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7672 -17.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1691 -19.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 -20.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5172 -18.8404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2672 -20.1395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6691 -21.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -22.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -13.6871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 -16.4852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 -14.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2181 -16.3226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6277 -18.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2672 -17.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6691 -16.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5542 -15.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0399 -20.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 -18.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 -16.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -16.7209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 -18.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 -17.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -19.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 -18.8674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -21.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 -20.4553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4239 -23.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4239 -22.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 -25.5797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -24.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 -27.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -26.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 -28.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 -27.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -28.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 -28.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 -28.5787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 -28.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7395 -27.4311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 -25.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9720 -21.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 -21.5403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7627 -20.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5788 -23.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 -26.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5396 -23.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3567 -26.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6067 -26.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3672 -22.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8093 -28.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 -28.5331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 -29.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -29.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -31.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 -31.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5477 -32.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -32.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 -34.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4604 -34.3325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 -35.7427 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 119120 1 0 120121 1 0 50122 1 0 49123 1 0 42124 1 0 124125 1 0 125126 1 0 126127 1 0 127128 1 0 17129 1 0 129130 1 0 130131 1 0 131132 1 0 132133 1 0 132134 1 0 134135 1 0 135136 1 0 136137 1 0 135138 1 0 138139 1 0 139140 2 0 139141 1 0 141142 2 0 142143 1 0 143144 2 0 144145 1 0 145146 2 0 146147 1 0 147148 2 0 134149 1 0 149150 1 0 150151 2 0 150152 1 0 152153 1 0 153154 1 0 154155 1 0 155156 1 0 16157 1 0 14158 1 0 158159 1 0 159160 1 0 160161 1 0 160162 1 0 162163 1 0 163164 1 0 164165 1 0 165166 1 0 164167 1 0 167168 1 0 168169 2 0 168170 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 181182 1 0 182183 1 0 182184 1 0 184185 1 0 184186 1 0 186187 1 0 187188 1 0 187189 1 0 189190 1 0 186191 1 0 179192 1 0 192193 1 0 193194 1 0 194195 1 0 195196 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 136130 1 0 148143 1 0 165159 1 0 188181 1 0 183163 1 0 1197 1 0 1198 1 0 1199 1 0 2200 1 0 2201 1 0 3202 1 0 3203 1 0 4204 1 0 4205 1 0 5206 1 0 5207 1 0 6208 1 0 6209 1 0 7210 1 0 7211 1 0 8212 1 0 8213 1 0 9214 1 0 9215 1 0 13216 1 1 14217 1 6 16218 1 1 17219 1 6 18220 1 1 20221 1 1 22222 1 1 23223 1 0 23224 1 0 24225 1 0 25226 1 6 26227 1 1 27228 1 6 28229 1 0 29230 1 0 33231 1 0 33232 1 0 34233 1 0 34234 1 0 35235 1 0 35236 1 0 36237 1 0 36238 1 0 37239 1 0 37240 1 0 38241 1 0 38242 1 0 39243 1 0 39244 1 0 40245 1 0 40246 1 0 41247 1 0 41248 1 0 42249 1 1 44250 1 1 46251 1 1 47252 1 0 47253 1 0 48254 1 0 49255 1 6 50256 1 1 51257 1 6 53258 1 1 55259 1 6 56260 1 0 56261 1 0 56262 1 0 57263 1 1 58264 1 6 59265 1 6 60266 1 0 61267 1 0 63268 1 1 65269 1 6 66270 1 0 66271 1 0 66272 1 0 67273 1 1 68274 1 6 69275 1 6 73276 1 0 73277 1 0 74278 1 0 74279 1 0 75280 1 0 75281 1 0 76282 1 0 76283 1 0 77284 1 0 77285 1 0 78286 1 0 78287 1 0 79288 1 0 79289 1 0 80290 1 0 80291 1 0 81292 1 0 81293 1 0 81294 1 0 83295 1 1 85296 1 1 86297 1 0 86298 1 0 87299 1 0 88300 1 6 89301 1 1 90302 1 6 91303 1 0 92304 1 0 93305 1 0 95306 1 6 97307 1 1 98308 1 0 98309 1 0 98310 1 0 99311 1 6 100312 1 1 101313 1 1 102314 1 0 106315 1 0 107316 1 0 109317 1 0 110318 1 0 111319 1 0 112320 1 0 113321 1 0 117322 1 0 117323 1 0 118324 1 0 118325 1 0 119326 1 0 119327 1 0 120328 1 0 120329 1 0 121330 1 0 121331 1 0 121332 1 0 122333 1 0 123334 1 0 124335 1 0 124336 1 0 125337 1 0 125338 1 0 126339 1 0 126340 1 0 127341 1 0 127342 1 0 128343 1 0 128344 1 0 128345 1 0 130346 1 6 132347 1 1 133348 1 0 133349 1 0 133350 1 0 134351 1 6 135352 1 1 136353 1 1 137354 1 0 141355 1 0 142356 1 0 144357 1 0 145358 1 0 146359 1 0 147360 1 0 148361 1 0 152362 1 0 152363 1 0 153364 1 0 153365 1 0 154366 1 0 154367 1 0 155368 1 0 155369 1 0 156370 1 0 156371 1 0 156372 1 0 157373 1 0 157374 1 0 157375 1 0 159376 1 1 160377 1 6 161378 1 0 161379 1 0 161380 1 0 163381 1 1 164382 1 6 165383 1 6 166384 1 0 170385 1 0 170386 1 0 171387 1 0 171388 1 0 172389 1 0 172390 1 0 173391 1 0 173392 1 0 174393 1 0 174394 1 0 175395 1 0 175396 1 0 176397 1 0 176398 1 0 177399 1 0 177400 1 0 178401 1 0 178402 1 0 179403 1 1 181404 1 1 182405 1 6 184406 1 1 185407 1 0 186408 1 6 187409 1 1 189410 1 0 189411 1 0 190412 1 0 191413 1 0 192414 1 0 192415 1 0 193416 1 0 193417 1 0 194418 1 0 194419 1 0 195420 1 0 195421 1 0 196422 1 0 196423 1 0 196424 1 0 M END

Standard InCHIKey	RIGNHXXJJDXLEF-COBCPTSWSA-N
Standard InCHI	InChI=1S/C142H228O54/c1-13-19-25-27-31-39-57-71-99(151)187-131-129(195-134-111(163)106(158)103(155)91(77-143)177-134)121(191-136-115(167)124(184-101(153)75-73-87-59-49-43-50-60-87)119(83(9)170-136)181-95(147)67-47-23-17-5)85(11)173-141(131)189-117-81(7)169-133(112(164)109(117)161)193-126-107(159)104(156)92(78-144)178-139(126)175-89(63-45-21-15-3)65-53-37-33-29-35-41-55-69-97(149)183-123-94(80-146)180-135(113(165)110(123)162)196-130-122(192-137-116(168)125(185-102(154)76-74-88-61-51-44-52-62-88)120(84(10)171-137)182-96(148)68-48-24-18-6)86(12)174-142(132(130)188-100(152)72-58-40-32-28-26-20-14-2)190-118-82(8)172-138-128(114(118)166)186-98(150)70-56-42-36-30-34-38-54-66-90(64-46-22-16-4)176-140-127(194-138)108(160)105(157)93(79-145)179-140/h43-44,49-52,59-62,73-76,81-86,89-94,103-146,155-168H,13-42,45-48,53-58,63-72,77-80H2,1-12H3/b75-73+,76-74+/t81-,82-,83-,84-,85-,86-,89-,90-,91+,92+,93+,94+,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+,129+,130+,131+,132+,133-,134-,135-,136-,137-,138-,139+,140+,141-,142-/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)CCCCC)O)O)CCCCC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)/C=C/c1ccccc1)OC(=O)CCCCC)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:	2797.51	Volume:	2785.841 ? Van der Waals volume.
Dense:	1.004	LogP:	11.015 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	7.92 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-7.344 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	80.0	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:	9.324	Fsp³:	0.831
MCE-18:	349.615 ? 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:	0.031 ? 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:	0.241

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.841	MDCK Permeability:	-5.412
Pgp-inhibitor:	0.0	Pgp-substrate:	0.999
PAMPA:	0.993 ? 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):	0.982
20% Bioavailability (F20%):	0.755	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.73
Plasma Protein Binding (PPB):	96.41%	Volume Distribution (VD):	-0.29
Fu:	2.55% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.821

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:	0.033 ? 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):

-0.506

Half-life (T1/2):

8.741

ADMET: Toxicity

hERG Blockers:	0.062	hERG Blockers (10um):	0.023
Human Hepatotoxicity (H-HT):	0.672	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.769	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:	0.603	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.909
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.911
BCF:	-0.354 ? 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:	6.71 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	8.667 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	6.021 ? 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	=	6.5	n.a.	PMID[10328288]
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	FC	=	6.4	n.a.	PMID[10328288]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	25.0	ug.mL-1	PMID[24913558]
NPT83	Cell line	MCF7	Homo sapiens	FC	=	4.7	n.a.	PMID[10328288]

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 NPC471025 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	16089
0.1-0.2	29380
0.2-0.3	3890
0.3-0.4	371
0.4-0.5	46
0.5-0.6	53
0.6-0.7	20
0.7-0.8	0
0.8-0.85	0
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.94	High Similarity	NPC471024
0.8673	High Similarity	NPC77651
0.8611	High Similarity	NPC147032
0.7767	Intermediate Similarity	NPC28069
0.7547	Intermediate Similarity	NPC10883
0.7383	Intermediate Similarity	NPC290276
0.6916	Remote Similarity	NPC124878
0.6916	Remote Similarity	NPC231888
0.6909	Remote Similarity	NPC10121
0.6909	Remote Similarity	NPC198918
0.6852	Remote Similarity	NPC35338
0.6852	Remote Similarity	NPC204214
0.6852	Remote Similarity	NPC92283
0.6768	Remote Similarity	NPC109887
0.6697	Remote Similarity	NPC63404
0.6602	Remote Similarity	NPC162925
0.6552	Remote Similarity	NPC471026
0.6337	Remote Similarity	NPC477326
0.6226	Remote Similarity	NPC184915
0.6226	Remote Similarity	NPC224953
0.62	Remote Similarity	NPC87153
0.6176	Remote Similarity	NPC600446
0.6176	Remote Similarity	NPC605013
0.6111	Remote Similarity	NPC44782
0.6075	Remote Similarity	NPC183888
0.6075	Remote Similarity	NPC259294
0.598	Remote Similarity	NPC604005
0.598	Remote Similarity	NPC605014
0.5926	Remote Similarity	NPC126685
0.5816	Remote Similarity	NPC478729
0.5755	Remote Similarity	NPC478725
0.5743	Remote Similarity	NPC477330
0.5741	Remote Similarity	NPC478726
0.5728	Remote Similarity	NPC113745
0.5728	Remote Similarity	NPC477320
0.5728	Remote Similarity	NPC477323
0.5728	Remote Similarity	NPC477325
0.5728	Remote Similarity	NPC609436
0.5727	Remote Similarity	NPC472200
0.5701	Remote Similarity	NPC478723
0.5701	Remote Similarity	NPC478724
0.5686	Remote Similarity	NPC281563
0.5686	Remote Similarity	NPC477329
0.5648	Remote Similarity	NPC472204
0.5648	Remote Similarity	NPC119583
0.5596	Remote Similarity	NPC483170
0.5588	Remote Similarity	NPC477328
0.5545	Remote Similarity	NPC115013
0.5505	Remote Similarity	NPC307400
0.5505	Remote Similarity	NPC27289
0.549	Remote Similarity	NPC146380
0.5472	Remote Similarity	NPC89843
0.5472	Remote Similarity	NPC477331
0.5463	Remote Similarity	NPC478722
0.5463	Remote Similarity	NPC267592
0.5439	Remote Similarity	NPC478727
0.5421	Remote Similarity	NPC477344
0.5413	Remote Similarity	NPC477319
0.5405	Remote Similarity	NPC169345
0.5392	Remote Similarity	NPC477350
0.5364	Remote Similarity	NPC143421
0.5351	Remote Similarity	NPC478728
0.5347	Remote Similarity	NPC606819
0.5327	Remote Similarity	NPC478734
0.5327	Remote Similarity	NPC477332
0.531	Remote Similarity	NPC123204
0.5273	Remote Similarity	NPC472205
0.5268	Remote Similarity	NPC290012
0.5268	Remote Similarity	NPC477317
0.5268	Remote Similarity	NPC477318
0.5229	Remote Similarity	NPC478733
0.5179	Remote Similarity	NPC238264
0.5179	Remote Similarity	NPC477345
0.514	Remote Similarity	NPC22742
0.514	Remote Similarity	NPC477349
0.514	Remote Similarity	NPC477346
0.5135	Remote Similarity	NPC297768
0.5045	Remote Similarity	NPC479061
0.5039	Remote Similarity	NPC600940

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471025 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5311
0.1-0.2	3760
0.2-0.3	77
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