NPASS Compound

Natural Product: NPC484964

Natural Product ID	NPC484964
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	WDXGKOYBDNGWGD-ZAVFWSJVSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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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-7.7425 4.3396 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7592 2.4617 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3594 1.9715 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9810 -1.9483 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4636 -1.1777 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5522 -1.7895 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1032 -6.3875 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4552 -6.7219 -3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1666 -6.0808 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0462 -4.3527 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0829 -5.0636 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3641 -4.5110 -4.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5808 -5.6913 -5.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0715 -4.1528 -4.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2202 -8.1338 -5.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3469 -6.7713 -6.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1057 -7.8029 -8.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3894 -9.3707 -7.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 -8.4253 -7.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4295 -8.0630 -5.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 -5.3440 -7.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -5.3519 -5.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 -4.0032 -6.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 -4.5326 -5.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 -8.7984 -7.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7686 -4.5048 -7.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 -6.2818 -3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9250 -2.5645 -3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 -4.5345 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1933 -6.8147 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 -5.6873 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5462 -6.8531 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6619 -5.0466 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0883 -4.9739 4.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4408 -6.6803 4.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2019 -6.9254 5.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 -5.6921 6.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 -5.4616 8.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4640 -7.0610 7.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 -6.3704 7.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 -3.6557 7.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2383 -3.3246 5.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1896 -4.3164 7.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0457 -3.5002 8.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7111 -2.5531 7.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 -7.2035 6.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 -6.6415 9.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 -5.2926 9.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -8.9930 9.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 -10.3434 10.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 -9.2091 11.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -6.7688 11.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 -5.4615 10.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -5.1644 5.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 -5.7320 6.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 -7.8321 7.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 -7.2953 7.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 -7.4533 5.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 -5.6007 8.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 -5.9197 8.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 -4.2652 8.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 -4.7817 4.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -3.3909 8.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1178 -3.3383 6.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3966 -2.2620 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 4.4066 -4.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2164 6.4854 -5.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5407 5.3189 -5.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3652 5.6893 -3.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8884 7.3838 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0029 10.3888 -3.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5435 8.7643 -4.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2524 10.2545 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 8.1349 -4.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 9.3205 -2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4385 9.7625 -4.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 11.1983 -5.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 11.2678 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 7.7126 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 6.0749 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 7.9080 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6235 9.1968 -3.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 7.3200 -6.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 8.9941 -6.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 7.7436 -5.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 10.6293 -5.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 9.9922 -3.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 8.1926 -6.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 9.1366 -5.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7093 9.8910 -6.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8933 8.3344 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 8.1430 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2284 6.3448 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9086 7.0836 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 4.9882 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 4.6518 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2111 6.7487 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1851 5.3999 -4.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 4.9896 -5.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 7.3445 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 5.2548 -3.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 3.9848 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4953 3.2269 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8797 2.7008 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 5.1900 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 0.6622 3.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 2.0145 3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -1.8192 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8136 -3.3980 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2508 -2.2004 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 -3.6947 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7451 0.7755 -2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 0.3289 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9515 -2.5667 7.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1088 -2.6661 4.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3534 2.1988 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0215 2.2797 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1060 -3.9138 -5.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 -3.1959 -6.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -4.0965 -8.5968 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 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 8 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 16 17 2 3 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 24 25 2 3 25 26 1 0 26 27 1 0 26 28 1 0 28 29 2 3 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 30 36 1 0 36 37 2 3 37 38 1 0 38 39 1 0 39 40 1 0 38 41 1 0 41 42 2 3 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 3 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 51 56 1 0 56 57 2 3 57 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 60 62 1 0 58 63 1 0 63 64 2 3 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 2 3 70 72 1 0 65 73 1 0 73 74 2 3 74 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 75 79 1 0 79 80 2 3 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 2 3 88 89 1 0 89 90 1 0 90 91 1 0 90 92 1 0 89 93 1 0 93 94 2 3 94 95 1 0 95 96 1 0 96 97 1 0 96 98 1 0 95 99 1 0 99100 2 3 100101 1 0 101102 1 0 101103 1 0 103104 2 3 103105 1 0 99106 1 0 93107 1 0 87108 1 0 86109 1 0 109110 2 3 110111 1 0 111112 1 0 112113 1 0 113114 1 0 114115 1 0 115116 1 0 116117 2 0 116118 1 0 118119 1 0 119120 1 0 119121 1 0 121122 1 0 118123 1 0 123124 2 3 124125 1 0 125126 1 0 126127 1 0 127128 2 0 128129 1 0 129130 2 0 130131 1 0 131132 2 0 125133 1 0 133134 2 3 134135 1 0 135136 1 0 136137 1 0 136138 1 0 135139 1 0 139140 2 3 140141 1 0 134142 1 0 124143 1 0 110144 1 0 81145 1 0 145146 2 3 146147 1 0 147148 1 0 148149 1 0 149150 2 0 150151 1 0 151152 2 0 152153 1 0 153154 2 0 152155 1 0 147156 1 0 156157 2 3 157158 1 0 158159 1 0 159160 1 0 160161 2 3 160162 1 0 158163 1 0 163164 2 3 164165 1 0 165166 1 0 166167 2 3 167168 1 0 168169 1 0 169170 1 0 169171 1 0 171172 1 0 168173 1 0 173174 2 0 173175 1 0 175176 1 0 176177 1 0 177178 1 0 178179 1 0 179180 1 0 180181 2 3 180182 1 0 166183 1 0 163184 1 0 156185 1 0 145186 1 0 79187 1 0 73188 1 0 63189 1 0 56190 1 0 49191 1 0 48192 1 0 192193 2 3 193194 1 0 194195 1 0 195196 1 0 194197 1 0 197198 2 3 198199 1 0 193200 1 0 41201 1 0 36202 1 0 28203 1 0 24204 1 0 16205 1 0 13206 1 0 6207 1 0 104 5 1 0 115111 1 0 132127 1 0 154149 1 0 179175 1 0 198 18 1 0 181 23 1 0 140 43 1 0 1208 1 0 1209 1 0 1210 1 0 2211 1 0 2212 1 0 3213 1 6 4214 1 0 4215 1 0 4216 1 0 5217 1 1 8218 1 1 9219 1 0 9220 1 0 10221 1 0 11222 1 0 11223 1 0 11224 1 0 12225 1 0 12226 1 0 12227 1 0 15228 1 0 15229 1 0 18230 1 1 19231 1 0 19232 1 0 22233 1 0 22234 1 0 23235 1 1 26236 1 1 27237 1 0 27238 1 0 27239 1 0 30240 1 6 31241 1 0 31242 1 0 32243 1 0 32244 1 0 35245 1 0 38246 1 6 39247 1 0 39248 1 0 40249 1 0 43250 1 1 44251 1 0 44252 1 0 47253 1 0 47254 1 0 48255 1 6 51256 1 1 52257 1 0 52258 1 0 53259 1 0 53260 1 0 54261 1 0 54262 1 0 55263 1 0 55264 1 0 58265 1 6 59266 1 0 59267 1 0 62268 1 0 65269 1 1 66270 1 0 66271 1 0 67272 1 0 67273 1 0 68274 1 0 68275 1 0 69276 1 0 71277 1 0 72278 1 0 72279 1 0 75280 1 1 76281 1 0 77282 1 0 77283 1 0 77284 1 0 78285 1 0 78286 1 0 78287 1 0 81288 1 6 82289 1 0 82290 1 0 85291 1 0 85292 1 0 86293 1 1 89294 1 1 90295 1 0 91296 1 0 91297 1 0 91298 1 0 92299 1 0 92300 1 0 92301 1 0 95302 1 1 96303 1 6 97304 1 0 97305 1 0 97306 1 0 98307 1 0 101308 1 6 102309 1 0 102310 1 0 102311 1 0 105312 1 0 106313 1 0 107314 1 0 108315 1 0 111316 1 6 112317 1 0 112318 1 0 113319 1 0 113320 1 0 114321 1 0 114322 1 0 118323 1 6 119324 1 6 120325 1 0 120326 1 0 120327 1 0 121328 1 0 121329 1 0 122330 1 0 122331 1 0 122332 1 0 125333 1 6 126334 1 0 126335 1 0 128336 1 0 129337 1 0 130338 1 0 131339 1 0 132340 1 0 135341 1 6 136342 1 0 137343 1 0 137344 1 0 137345 1 0 138346 1 0 138347 1 0 138348 1 0 141349 1 0 142350 1 0 143351 1 0 144352 1 0 147353 1 6 148354 1 0 148355 1 0 150356 1 0 151357 1 0 153358 1 0 154359 1 0 155360 1 0 158361 1 6 159362 1 0 159363 1 0 161364 1 0 162365 1 0 165366 1 0 165367 1 0 168368 1 1 169369 1 1 170370 1 0 170371 1 0 170372 1 0 171373 1 0 171374 1 0 172375 1 0 172376 1 0 172377 1 0 176378 1 0 176379 1 0 177380 1 0 177381 1 0 178382 1 0 178383 1 0 179384 1 1 182385 1 0 183386 1 0 184387 1 0 185388 1 0 186389 1 0 187390 1 0 188391 1 0 189392 1 0 190393 1 0 191394 1 0 194395 1 6 195396 1 0 195397 1 0 196398 1 0 199399 1 0 200400 1 0 201401 1 0 202402 1 0 203403 1 0 204404 1 0 205405 1 0 206406 1 0 207407 1 0 M END

Standard InCHIKey	WDXGKOYBDNGWGD-ZAVFWSJVSA-N
Standard InCHI	InChI=1S/C129H200N34O38S6/c1-18-63(12)98-125(198)146-75(44-59(4)5)104(177)135-49-91(169)139-82-53-202-203-54-83-114(187)137-66(15)102(175)140-74(38-39-93(171)172)107(180)148-80(51-164)112(185)151-86-57-206-204-55-84(150-113(186)81(52-165)149-115(82)188)116(189)142-72(30-24-40-130)106(179)145-79(48-94(173)174)110(183)141-73(31-25-41-134-129(132)133)108(181)156-96(61(8)9)123(196)154-85(117(190)143-76(46-70-34-36-71(167)37-35-70)109(182)144-78(47-90(131)168)105(178)136-50-92(170)155-99(64(13)19-2)127(200)162-42-26-32-88(162)120(193)152-83)56-205-207-58-87(119(192)158-97(62(10)11)124(197)161-101(68(17)166)126(199)138-67(16)103(176)159-98)153-121(194)89-33-27-43-163(89)128(201)100(65(14)20-3)160-111(184)77(45-69-28-22-21-23-29-69)147-122(195)95(60(6)7)157-118(86)191/h21-23,28-29,34-37,59-68,72-89,95-101,164-167H,18-20,24-27,30-33,38-58,130H2,1-17H3,(H2,131,168)(H,135,177)(H,136,178)(H,137,187)(H,138,199)(H,139,169)(H,140,175)(H,141,183)(H,142,189)(H,143,190)(H,144,182)(H,145,179)(H,146,198)(H,147,195)(H,148,180)(H,149,188)(H,150,186)(H,151,185)(H,152,193)(H,153,194)(H,154,196)(H,155,170)(H,156,181)(H,157,191)(H,158,192)(H,159,176)(H,160,184)(H,161,197)(H,171,172)(H,173,174)(H4,132,133,134)/t63-,64-,65-,66-,67-,68+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,95-,96-,97-,98-,99+,100-,101-/m0/s1
SMILES	CC[C@H](C)[C@H]1C(=N[C@@H](CC(C)C)C(=NCC(=N[C@H]2CSSC[C@H]3C(=N[C@@H](C)C(=N[C@@H](CCC(=O)O)C(=N[C@@H](CO)C(=N[C@H]4CSSC[C@@H](C(=N[C@@H](CCCN)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](C(C)C)C(=N[C@H](CSSC[C@@H](C(=N[C@@H](C(C)C)C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](C)C(=N1)O)O)O)O)N=C([C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)N=C([C@H](Cc1ccccc1)N=C([C@H](C(C)C)N=C4O)O)O)O)C(=N[C@@H](Cc1ccc(cc1)O)C(=N[C@@H](CC(=N)O)C(=NCC(=N[C@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=N3)O)O)O)O)O)O)O)O)O)O)N=C([C@H](CO)N=C2O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	3025.31	Volume:	2887.438 ? Van der Waals volume.
Dense:	1.048	LogP:	-7.012 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-4.241 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.871 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	33.0	Rigid Bonds:	128.0
TPSA:	1208.07 ? Topological Polar Surface Area.	H-Bond Acceptor:	72.0
H-Bond Donor:	41.0	Rings:	8.0
Heavy Atoms:	78.0

MedChem Properties

QED Drug-Likeness Score:	0.014	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.87	Fsp³:	0.651
MCE-18:	328.343 ? 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:	0.333	Fluc inhibitor:	0.345 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.306 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.343 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.809	Promiscuous compounds:	0.128

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.088	MDCK Permeability:	-5.467
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
PAMPA:	1.0 ? 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):	1.0
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.66
Plasma Protein Binding (PPB):	2.715%	Volume Distribution (VD):	-0.713
Fu:	124.172% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.031

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.859	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? 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):

-4.501

Half-life (T1/2):

11.414

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	1.0	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.0	Rat Oral Acute Toxicity:	0.995
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.652	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.057
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	1.0	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.415 ? 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:	3.244 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.72 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.159 ? 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
NPO40299	Pombalia calceolaria	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29757646]
NPO40299	Pombalia calceolaria	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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
Inhibition	1
IC50	1
Activity	1

Activity Type	# Activity
Cell line	3

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
NPT82	Cell line	MDA-MB-231	Homo sapiens	Inhibition	=	0.0	%	PMID[29757646]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	2700.0	nM	PMID[29757646]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	>	80.0	%	PMID[29757646]

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 NPC484964 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	24876
0.1-0.2	23911
0.2-0.3	650
0.3-0.4	266
0.4-0.5	82
0.5-0.6	34
0.6-0.7	14
0.7-0.8	0
0.8-0.85	1
0.85-0.9	3
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9116	High Similarity	NPC484963
0.9054	High Similarity	NPC486505
0.8926	High Similarity	NPC477632
0.8859	High Similarity	NPC486507
0.8733	High Similarity	NPC485115
0.8038	Intermediate Similarity	NPC484365
0.7848	Intermediate Similarity	NPC485246
0.7815	Intermediate Similarity	NPC485114
0.7764	Intermediate Similarity	NPC485243
0.7688	Intermediate Similarity	NPC485245
0.7469	Intermediate Similarity	NPC484078
0.7412	Intermediate Similarity	NPC486506
0.7412	Intermediate Similarity	NPC485247
0.7412	Intermediate Similarity	NPC486514
0.7394	Intermediate Similarity	NPC489217
0.736	Intermediate Similarity	NPC486517
0.7301	Intermediate Similarity	NPC482981
0.7299	Intermediate Similarity	NPC489215
0.7294	Intermediate Similarity	NPC477635
0.7143	Intermediate Similarity	NPC485116
0.7143	Intermediate Similarity	NPC489216
0.7098	Intermediate Similarity	NPC480595
0.7079	Intermediate Similarity	NPC329843
0.686	Remote Similarity	NPC484363
0.6685	Remote Similarity	NPC480440
0.6648	Remote Similarity	NPC477634
0.6644	Remote Similarity	NPC489549
0.6627	Remote Similarity	NPC481408
0.661	Remote Similarity	NPC486515
0.6593	Remote Similarity	NPC477633
0.6591	Remote Similarity	NPC484362
0.648	Remote Similarity	NPC484965
0.6218	Remote Similarity	NPC479082
0.6198	Remote Similarity	NPC479083
0.6163	Remote Similarity	NPC486513
0.6062	Remote Similarity	NPC489512
0.6023	Remote Similarity	NPC481409
0.598	Remote Similarity	NPC480594
0.598	Remote Similarity	NPC480596
0.5966	Remote Similarity	NPC484364
0.5934	Remote Similarity	NPC486503
0.5893	Remote Similarity	NPC479131
0.5842	Remote Similarity	NPC485244
0.5792	Remote Similarity	NPC485125
0.5789	Remote Similarity	NPC329855
0.5759	Remote Similarity	NPC479128
0.5665	Remote Similarity	NPC485242
0.5632	Remote Similarity	NPC329847
0.5608	Remote Similarity	NPC489511
0.5605	Remote Similarity	NPC484880
0.5574	Remote Similarity	NPC486508
0.5569	Remote Similarity	NPC484882
0.5511	Remote Similarity	NPC485113
0.5482	Remote Similarity	NPC484875
0.548	Remote Similarity	NPC479136
0.5455	Remote Similarity	NPC329295
0.5455	Remote Similarity	NPC479141
0.5432	Remote Similarity	NPC485124
0.5419	Remote Similarity	NPC61004
0.5414	Remote Similarity	NPC479121
0.5385	Remote Similarity	NPC320968
0.5245	Remote Similarity	NPC486504
0.5205	Remote Similarity	NPC479133
0.5123	Remote Similarity	NPC488437
0.5117	Remote Similarity	NPC478504
0.5098	Remote Similarity	NPC296968
0.5091	Remote Similarity	NPC479140
0.5086	Remote Similarity	NPC482856
0.5062	Remote Similarity	NPC484665
0.5047	Remote Similarity	NPC480533
0.503	Remote Similarity	NPC484883

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC484964 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4064
0.1-0.2	4901
0.2-0.3	152
0.3-0.4	30
0.4-0.5	3
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