NPASS Compound

Natural Product: NPC147032

Natural Product ID	NPC147032
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Purgin I
IUPAC Name	n.a.
Synonyms	Purgin I
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2336642
PubChem CID	53355581
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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-4.9614 5.1387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 6.7297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4524 5.2743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2024 6.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0595 6.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8095 7.5358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3125 9.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5595 8.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0625 10.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3095 10.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7114 11.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7605 12.1829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 0.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 -2.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -1.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 1.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -1.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 -2.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 -2.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4473 -2.6856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3154 -2.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2165 -1.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0641 -2.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5747 -0.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7194 -1.3738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3581 1.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9029 0.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4720 3.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4720 2.1109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9029 5.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3581 4.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0339 6.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6172 5.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2459 7.9907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9782 7.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3154 8.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 8.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 8.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 9.0012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1329 8.1638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 10.3785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6863 9.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2804 10.7399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 11.7558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0578 13.1331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8124 11.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4065 13.3222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6519 14.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6233 15.2937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 7.0297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 3.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 3.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 6.3694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 8.3287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 8.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 6.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 7.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 5.1013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 1.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -8.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7054 -9.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 -12.7251 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 4.5481 -11.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 -12.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 -13.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7472 -14.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 -16.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -15.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 -13.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 -13.7768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6452 -15.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -17.7662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -18.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6614 -16.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8463 -18.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 -12.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -5.5216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 -6.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 -3.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -0.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -0.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0123 -2.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 -4.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0279 -25.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0446 -27.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5558 -32.0751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6260 -36.0221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0970 -35.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6955 -32.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4270 -30.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5839 -30.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7780 -32.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5065 -30.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1093 -33.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2039 -36.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8327 -35.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3640 -37.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4772 -36.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2583 -34.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4074 -35.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4791 -37.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5923 -37.5965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0720 -39.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8742 -38.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6455 -40.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1246 -43.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4227 -45.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2418 -44.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7628 -41.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8826 -36.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6590 -34.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1498 -37.9932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3093 -39.8053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8853 -39.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5569 -36.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6310 -39.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6615 -37.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0888 -38.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4374 -40.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3788 -40.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8133 -36.7459 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 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 27 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 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 41 47 1 0 47 48 1 0 48 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 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 60 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 65 68 1 0 64 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 72 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 2 0 78 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 75 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 93 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 97100 1 0 100101 1 0 101102 2 0 101103 1 0 103104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 110111 1 0 111112 1 0 112113 1 0 113114 1 0 114115 1 0 115116 1 0 116117 1 0 112118 1 0 118119 1 0 119120 1 0 120121 1 0 121122 1 0 122123 1 0 123124 1 0 123125 1 0 122126 1 0 121127 1 0 120128 1 0 71129 1 0 129130 1 0 130131 1 0 131132 1 0 132133 1 0 133134 1 0 134135 1 0 134136 1 0 133137 1 0 137138 1 0 138139 2 0 138140 1 0 140141 1 0 140142 1 0 142143 1 0 132144 1 0 131145 1 0 145146 1 0 146147 2 0 146148 1 0 148149 2 0 149150 1 0 150151 2 0 151152 1 0 152153 2 0 153154 1 0 154155 2 0 35156 1 0 34157 1 0 17158 1 0 158159 1 0 159160 1 0 160161 1 0 161162 1 0 162163 1 0 163164 1 0 163165 1 0 162166 1 0 166167 1 0 167168 2 0 167169 1 0 169170 1 0 169171 1 0 171172 1 0 161173 1 0 173174 1 0 174175 2 0 174176 1 0 176177 2 0 177178 1 0 178179 2 0 179180 1 0 180181 2 0 181182 1 0 182183 2 0 160184 1 0 16185 1 0 185186 1 0 186187 1 0 187188 1 0 188189 1 0 189190 1 0 190191 1 0 191192 1 0 190193 1 0 189194 1 0 188195 1 0 187196 1 0 21 15 1 0 29 23 1 0 39 33 1 0 66 59 1 0 76 70 1 0 98 92 1 0 125119 1 0 136130 1 0 155150 1 0 165159 1 0 183178 1 0 193186 1 0 128 96 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 10216 1 0 10217 1 0 11218 1 0 11219 1 0 15220 1 6 16221 1 6 17222 1 1 18223 1 6 19224 1 0 19225 1 0 19226 1 0 21227 1 1 23228 1 6 24229 1 1 25230 1 0 25231 1 0 25232 1 0 27233 1 6 28234 1 1 29235 1 1 30236 1 0 31237 1 0 33238 1 6 34239 1 1 35240 1 1 36241 1 1 37242 1 0 37243 1 0 37244 1 0 39245 1 1 41246 1 6 42247 1 0 42248 1 0 43249 1 0 43250 1 0 44251 1 0 44252 1 0 45253 1 0 45254 1 0 46255 1 0 46256 1 0 46257 1 0 47258 1 0 47259 1 0 48260 1 0 48261 1 0 49262 1 0 49263 1 0 50264 1 0 50265 1 0 51266 1 0 51267 1 0 52268 1 0 52269 1 0 53270 1 0 53271 1 0 54272 1 0 54273 1 0 55274 1 0 55275 1 0 59276 1 1 60277 1 6 61278 1 0 61279 1 0 62280 1 0 64281 1 6 65282 1 1 66283 1 6 67284 1 0 68285 1 0 70286 1 6 71287 1 1 72288 1 6 73289 1 0 73290 1 0 73291 1 0 75292 1 1 76293 1 6 80294 1 0 80295 1 0 81296 1 0 81297 1 0 82298 1 0 82299 1 0 83300 1 0 83301 1 0 84302 1 0 84303 1 0 85304 1 0 85305 1 0 86306 1 0 86307 1 0 87308 1 0 87309 1 0 88310 1 0 88311 1 0 89312 1 0 89313 1 0 90314 1 0 90315 1 0 90316 1 0 92317 1 1 93318 1 6 94319 1 0 94320 1 0 94321 1 0 96322 1 1 97323 1 6 98324 1 6 99325 1 0 103326 1 0 103327 1 0 104328 1 0 104329 1 0 105330 1 0 105331 1 0 106332 1 0 106333 1 0 107334 1 0 107335 1 0 108336 1 0 108337 1 0 109338 1 0 109339 1 0 110340 1 0 110341 1 0 111342 1 0 111343 1 0 112344 1 1 113345 1 0 113346 1 0 114347 1 0 114348 1 0 115349 1 0 115350 1 0 116351 1 0 116352 1 0 117353 1 0 117354 1 0 117355 1 0 119356 1 1 120357 1 6 121358 1 1 122359 1 1 123360 1 1 124361 1 0 124362 1 0 124363 1 0 126364 1 0 127365 1 0 130366 1 1 131367 1 6 132368 1 6 133369 1 1 134370 1 6 135371 1 0 135372 1 0 135373 1 0 140374 1 1 141375 1 0 141376 1 0 141377 1 0 142378 1 0 142379 1 0 143380 1 0 143381 1 0 143382 1 0 144383 1 0 148384 1 0 149385 1 0 151386 1 0 152387 1 0 153388 1 0 154389 1 0 155390 1 0 156391 1 0 157392 1 0 159393 1 1 160394 1 6 161395 1 6 162396 1 1 163397 1 6 164398 1 0 164399 1 0 164400 1 0 169401 1 1 170402 1 0 170403 1 0 170404 1 0 171405 1 0 171406 1 0 172407 1 0 172408 1 0 172409 1 0 176410 1 0 177411 1 0 179412 1 0 180413 1 0 181414 1 0 182415 1 0 183416 1 0 184417 1 0 186418 1 1 187419 1 6 188420 1 1 189421 1 6 190422 1 1 191423 1 0 191424 1 0 192425 1 0 194426 1 0 195427 1 0 196428 1 0 M END

Standard InCHIKey	FQYZTZXSIFWAPT-NMRWSHIASA-N
Standard InCHI	InChI=1S/C144H232O52/c1-17-23-27-29-31-33-39-45-61-73-99(149)185-131-129(195-136-111(161)106(156)105(155)95(79-145)179-136)121(191-138-116(166)124(120(88(14)172-138)188-134(168)82(8)22-6)182-101(151)77-75-91-63-53-49-54-64-91)89(15)175-143(131)189-117-85(11)171-135(112(162)109(117)159)193-125-107(157)103(153)83(9)169-139(125)177-93(67-51-25-19-3)69-57-43-37-35-41-47-59-71-97(147)181-123-96(80-146)180-137(113(163)110(123)160)196-130-122(192-141-127(184-102(152)78-76-92-65-55-50-56-66-92)114(164)118(86(12)173-141)187-133(167)81(7)21-5)90(16)176-144(132(130)186-100(150)74-62-46-40-34-32-30-28-24-18-2)190-119-87(13)174-142-128(115(119)165)183-98(148)72-60-48-42-36-38-44-58-70-94(68-52-26-20-4)178-140-126(194-142)108(158)104(154)84(10)170-140/h49-50,53-56,63-66,75-78,81-90,93-96,103-132,135-146,153-166H,17-48,51-52,57-62,67-74,79-80H2,1-16H3/b77-75+,78-76+/t81-,82-,83+,84+,85-,86-,87-,88-,89-,90-,93-,94-,95+,96+,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+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-/m0/s1
SMILES	CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@H](C)O[C@H]1O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@H]([C@H]([C@@H](C)O[C@H]1O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H]([C@H](C)O[C@H]([C@@H]1OC(=O)CCCCCCCCCCC)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1O)OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)O)O2)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)[C@@H](C)CC)O)OC(=O)/C=C/c1ccccc1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)[C@@H](C)CC)OC(=O)/C=C/c1ccccc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	2793.55	Volume:	2802.853 ? Van der Waals volume.
Dense:	0.997	LogP:	13.955 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	9.24 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-8.429 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	78.0	Rigid Bonds:	98.0
TPSA:	718.68 ? Topological Polar Surface Area.	H-Bond Acceptor:	52.0
H-Bond Donor:	16.0	Rings:	13.0
Heavy Atoms:	52.0

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:	9.358	Fsp³:	0.833
MCE-18:	355.818 ? 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:	0.088 ? 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:	0.042

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.733	MDCK Permeability:	-5.346
Pgp-inhibitor:	0.0	Pgp-substrate:	0.999
PAMPA:	0.995 ? 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):	0.794
20% Bioavailability (F20%):	0.963	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.997
Plasma Protein Binding (PPB):	96.93%	Volume Distribution (VD):	-0.145
Fu:	1.698% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.698

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:	0.003
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):

-0.518

Half-life (T1/2):

9.382

ADMET: Toxicity

hERG Blockers:	0.14	hERG Blockers (10um):	0.14
Human Hepatotoxicity (H-HT):	0.501	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.721	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:	0.883	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.968
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.989
BCF:	0.666 ? 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:	7.737 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	9.382 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	7.949 ? 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	=	4.7	n.a.	PMID[23273047]
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	FC	=	3.8	n.a.	PMID[23273047]

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[23273047]
NPT83	Cell line	MCF7	Homo sapiens	FC	=	2.9	n.a.	PMID[23273047]

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 NPC147032 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	16904
0.1-0.2	28982
0.2-0.3	3546
0.3-0.4	299
0.4-0.5	30
0.5-0.6	52
0.6-0.7	31
0.7-0.8	0
0.8-0.85	4
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9167	High Similarity	NPC471024
0.8611	High Similarity	NPC471025
0.8598	High Similarity	NPC290276
0.8318	Intermediate Similarity	NPC77651
0.8257	Intermediate Similarity	NPC10883
0.8091	Intermediate Similarity	NPC10121
0.8091	Intermediate Similarity	NPC198918
0.7982	Intermediate Similarity	NPC28069
0.7727	Intermediate Similarity	NPC35338
0.7727	Intermediate Similarity	NPC204214
0.7727	Intermediate Similarity	NPC92283
0.7568	Intermediate Similarity	NPC63404
0.7321	Intermediate Similarity	NPC124878
0.7321	Intermediate Similarity	NPC231888
0.6972	Remote Similarity	NPC183888
0.6972	Remote Similarity	NPC224953
0.6881	Remote Similarity	NPC162925
0.6818	Remote Similarity	NPC126685
0.6574	Remote Similarity	NPC109887
0.6532	Remote Similarity	NPC471026
0.6518	Remote Similarity	NPC184915
0.6518	Remote Similarity	NPC259294
0.6486	Remote Similarity	NPC483170
0.6404	Remote Similarity	NPC44782
0.6396	Remote Similarity	NPC307400
0.6396	Remote Similarity	NPC472204
0.6396	Remote Similarity	NPC27289
0.6396	Remote Similarity	NPC119583
0.6389	Remote Similarity	NPC477331
0.6355	Remote Similarity	NPC87153
0.633	Remote Similarity	NPC477326
0.6283	Remote Similarity	NPC115013
0.625	Remote Similarity	NPC143421
0.6174	Remote Similarity	NPC472200
0.6174	Remote Similarity	NPC123204
0.6161	Remote Similarity	NPC477319
0.614	Remote Similarity	NPC290012
0.6091	Remote Similarity	NPC89843
0.6036	Remote Similarity	NPC477344
0.6036	Remote Similarity	NPC600446
0.6036	Remote Similarity	NPC605013
0.6018	Remote Similarity	NPC472205
0.6	Remote Similarity	NPC169345
0.6	Remote Similarity	NPC604005
0.6	Remote Similarity	NPC605014
0.5946	Remote Similarity	NPC478734
0.5929	Remote Similarity	NPC267592
0.5841	Remote Similarity	NPC478733
0.5814	Remote Similarity	NPC600940
0.5804	Remote Similarity	NPC477332
0.578	Remote Similarity	NPC477330
0.5776	Remote Similarity	NPC478726
0.5766	Remote Similarity	NPC113745
0.5766	Remote Similarity	NPC477320
0.5766	Remote Similarity	NPC477323
0.5766	Remote Similarity	NPC477325
0.5766	Remote Similarity	NPC609436
0.575	Remote Similarity	NPC478727
0.5748	Remote Similarity	NPC600672
0.5739	Remote Similarity	NPC297768
0.5727	Remote Similarity	NPC477329
0.5726	Remote Similarity	NPC477317
0.5726	Remote Similarity	NPC477318
0.5701	Remote Similarity	NPC478729
0.5692	Remote Similarity	NPC610997
0.5669	Remote Similarity	NPC611287
0.5667	Remote Similarity	NPC478728
0.5659	Remote Similarity	NPC600721
0.5659	Remote Similarity	NPC605872
0.5656	Remote Similarity	NPC475241
0.5652	Remote Similarity	NPC146992
0.5652	Remote Similarity	NPC85759
0.5641	Remote Similarity	NPC238264
0.5641	Remote Similarity	NPC477345
0.5636	Remote Similarity	NPC477328
0.5625	Remote Similarity	NPC22742
0.5625	Remote Similarity	NPC477346
0.5586	Remote Similarity	NPC281563
0.5556	Remote Similarity	NPC294748
0.5545	Remote Similarity	NPC146380
0.5504	Remote Similarity	NPC610996
0.5462	Remote Similarity	NPC238056
0.5385	Remote Similarity	NPC478722
0.5385	Remote Similarity	NPC478725
0.5339	Remote Similarity	NPC478723
0.5339	Remote Similarity	NPC478724
0.5273	Remote Similarity	NPC606819
0.5179	Remote Similarity	NPC477350
0.5126	Remote Similarity	NPC479061
0.5124	Remote Similarity	NPC476087
0.5124	Remote Similarity	NPC475667
0.5086	Remote Similarity	NPC477349
0.5083	Remote Similarity	NPC479060
0.5082	Remote Similarity	NPC478732
0.5074	Remote Similarity	NPC472352
0.5041	Remote Similarity	NPC475270
0.5041	Remote Similarity	NPC475327

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC147032 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5654
0.1-0.2	3439
0.2-0.3	55
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