NPASS Compound

Natural Product: NPC485114

Natural Product ID	NPC485114
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	AXGAZCWAIVSFHO-OHTGTQMRSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	49799159
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0003297] Organic Polymers [CHEMONTID:0003298] Polypeptides

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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8.7764 -1.3342 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0248 -3.5913 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5044 -3.2752 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7765 -2.3426 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0288 -1.4332 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1696 -0.9369 -3.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9025 -1.8579 -3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8495 -1.0084 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1468 1.0279 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3351 0.2501 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6147 1.2142 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2173 1.3267 2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5307 2.8792 3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8410 4.6855 2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8198 4.9147 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5139 3.3424 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1197 5.1565 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0137 5.8432 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5823 5.4384 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.9058 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0571 9.2609 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 6.8732 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 6.4492 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5194 9.6671 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4019 5.8923 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3595 3.6076 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 -1.1901 -3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8981 -2.2320 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 -2.6453 4.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -4.1766 6.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -6.6476 5.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1432 -6.3679 6.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 -5.7858 5.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5592 -4.9441 5.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7123 -5.7633 4.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0354 -3.9719 4.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 -1.3550 7.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -2.2465 9.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 -2.5655 9.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7884 -4.4228 8.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 -4.8835 8.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -4.8230 10.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 -5.9987 9.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0919 -4.8152 11.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5434 -4.3495 9.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 -2.6833 11.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -2.4682 11.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 -1.8667 8.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 -3.1461 10.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 -4.4863 8.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -3.7071 10.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 0.3405 7.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1397 -0.7534 8.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 -2.2045 8.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0931 -0.9157 10.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8906 0.6267 10.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1186 -0.4491 10.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 -0.3162 12.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 -2.8122 10.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1278 -2.5916 11.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2404 -3.7717 12.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 -2.1788 12.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 -2.6198 4.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -0.6683 9.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 -5.1233 6.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 -1.7785 6.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 -5.0126 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 -5.3605 -6.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -7.7886 -6.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -7.6847 -6.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -7.0990 -9.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -6.9163 -11.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -6.7304 -12.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -6.7366 -10.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -6.9083 -8.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 -3.3134 -7.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -5.2295 -6.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -3.1128 -4.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 -4.9332 -4.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -4.1243 -4.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 -4.4437 -6.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2539 -2.7892 -6.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 -3.6848 -9.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -4.5600 -8.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1039 -5.3599 -8.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -0.5219 -6.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -1.1246 -8.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 1.0405 -8.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 1.5202 -7.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 1.7175 -6.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 2.2757 -5.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 0.0993 -4.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 1.0908 -2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 1.3750 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 4.7811 -3.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -0.4540 -4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -3.6881 -8.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 -4.0218 -4.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 -8.2233 -3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 -6.8318 -4.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7033 -6.2905 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5404 -5.8885 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3957 0.5167 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2814 3.9000 3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1290 4.3492 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2486 5.5414 3.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6253 3.7199 4.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4319 7.7331 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6340 8.4704 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3407 7.1666 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1782 8.2716 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5818 9.5207 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0387 10.0020 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6302 8.7876 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 8.7381 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 9.6665 -3.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0086 5.1402 -2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9368 5.9939 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1514 1.8767 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4211 -0.5137 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 3.0600 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 8.3053 -3.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 10.3583 -0.1336 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 8 10 1 0 10 11 2 3 11 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 2 3 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 2 3 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 3 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 33 37 1 0 37 38 2 3 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 39 47 1 0 47 48 2 3 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 49 54 1 0 54 55 2 3 55 56 1 0 56 57 1 0 57 58 2 3 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 2 3 66 67 1 0 67 68 1 0 68 69 1 0 69 70 2 0 70 71 1 0 71 72 2 0 72 73 1 0 73 74 2 0 72 75 1 0 67 76 1 0 76 77 2 3 77 78 1 0 78 79 1 0 79 80 1 0 80 81 2 0 81 82 1 0 82 83 2 0 83 84 1 0 84 85 2 0 78 86 1 0 86 87 2 3 87 88 1 0 88 89 1 0 89 90 1 0 90 91 2 3 90 92 1 0 88 93 1 0 93 94 2 3 94 95 1 0 95 96 1 0 96 97 2 3 96 98 1 0 93 99 1 0 86100 1 0 76101 1 0 65102 1 0 64103 1 0 103104 2 3 104105 1 0 105106 1 0 106107 1 0 106108 1 0 105109 1 0 109110 2 3 110111 1 0 111112 1 0 112113 1 0 113114 1 0 114115 1 0 115116 1 0 111117 1 0 117118 2 3 118119 1 0 119120 1 0 120121 1 0 119122 1 0 122123 2 3 123124 1 0 124125 1 0 125126 1 0 126127 1 0 127128 1 0 128129 1 0 124130 1 0 130131 2 3 131132 1 0 123133 1 0 118134 1 0 110135 1 0 104136 1 0 59137 1 0 137138 2 3 138139 1 0 139140 1 0 140141 1 0 141142 2 0 142143 1 0 143144 2 0 144145 1 0 145146 2 0 139147 1 0 147148 2 3 148149 1 0 149150 1 0 150151 1 0 150152 1 0 152153 1 0 149154 1 0 154155 2 0 154156 1 0 156157 1 0 157158 1 0 158159 1 0 159160 1 0 160161 1 0 161162 2 3 162163 1 0 163164 1 0 164165 2 3 164166 1 0 161167 1 0 147168 1 0 137169 1 0 57170 1 0 54171 1 0 47172 1 0 37173 1 0 31174 1 0 30175 1 0 175176 2 3 176177 1 0 177178 1 0 178179 1 0 177180 1 0 180181 2 3 181182 1 0 182183 1 0 183184 1 0 184185 1 0 185186 2 0 185187 1 0 182188 1 0 188189 2 3 189190 1 0 190191 1 0 191192 2 3 192193 1 0 189194 1 0 181195 1 0 176196 1 0 23197 1 0 18198 1 0 10199 1 0 6200 1 0 97 5 1 0 146141 1 0 160156 1 0 192 12 1 0 165 17 1 0 131 25 1 0 46 41 1 0 74 69 1 0 85 80 1 0 1201 1 0 1202 1 0 1203 1 0 2204 1 0 2205 1 0 3206 1 1 4207 1 0 4208 1 0 4209 1 0 5210 1 1 8211 1 1 9212 1 0 9213 1 0 9214 1 0 12215 1 6 13216 1 0 13217 1 0 16218 1 0 16219 1 0 17220 1 6 20221 1 6 21222 1 0 21223 1 0 22224 1 0 25225 1 1 26226 1 0 26227 1 0 29228 1 0 29229 1 0 30230 1 6 33231 1 1 34232 1 0 35233 1 0 35234 1 0 35235 1 0 36236 1 0 36237 1 0 36238 1 0 39239 1 6 40240 1 0 40241 1 0 42242 1 0 43243 1 0 44244 1 0 45245 1 0 46246 1 0 49247 1 1 50248 1 0 50249 1 0 51250 1 0 52251 1 0 52252 1 0 52253 1 0 53254 1 0 53255 1 0 53256 1 0 56257 1 0 56258 1 0 59259 1 1 60260 1 0 60261 1 0 63262 1 0 63263 1 0 64264 1 1 67265 1 1 68266 1 0 68267 1 0 70268 1 0 71269 1 0 73270 1 0 74271 1 0 75272 1 0 78273 1 1 79274 1 0 79275 1 0 81276 1 0 82277 1 0 83278 1 0 84279 1 0 85280 1 0 88281 1 6 89282 1 0 89283 1 0 91284 1 0 92285 1 0 95286 1 0 95287 1 0 98288 1 0 99289 1 0 100290 1 0 101291 1 0 102292 1 0 105293 1 6 106294 1 0 107295 1 0 107296 1 0 107297 1 0 108298 1 0 108299 1 0 108300 1 0 111301 1 1 112302 1 0 112303 1 0 113304 1 0 113305 1 0 114306 1 0 114307 1 0 115308 1 0 115309 1 0 116310 1 0 116311 1 0 119312 1 1 120313 1 0 120314 1 0 121315 1 0 124316 1 6 125317 1 0 125318 1 0 126319 1 0 126320 1 0 127321 1 0 127322 1 0 128323 1 0 128324 1 0 129325 1 0 129326 1 0 132327 1 0 133328 1 0 134329 1 0 135330 1 0 136331 1 0 139332 1 1 140333 1 0 140334 1 0 142335 1 0 143336 1 0 144337 1 0 145338 1 0 146339 1 0 149340 1 6 150341 1 6 151342 1 0 151343 1 0 151344 1 0 152345 1 0 152346 1 0 153347 1 0 153348 1 0 153349 1 0 157350 1 0 157351 1 0 158352 1 0 158353 1 0 159354 1 0 159355 1 0 160356 1 1 163357 1 0 163358 1 0 166359 1 0 167360 1 0 168361 1 0 169362 1 0 170363 1 0 171364 1 0 172365 1 0 173366 1 0 174367 1 0 177368 1 1 178369 1 0 178370 1 0 179371 1 0 182372 1 1 183373 1 0 183374 1 0 184375 1 0 184376 1 0 187377 1 0 190378 1 0 190379 1 0 193380 1 0 194381 1 0 195382 1 0 196383 1 0 197384 1 0 198385 1 0 199386 1 0 200387 1 0 M END

Standard InCHIKey	AXGAZCWAIVSFHO-OHTGTQMRSA-N
Standard InCHI	InChI=1S/C128H187N31O35S6/c1-12-68(9)103-127(193)136-70(11)105(171)151-88-59-195-196-61-90-120(186)150-87(58-162)118(184)152-91-62-198-200-64-93(153-117(183)86(57-161)149-110(176)78(41-42-100(169)170)137-96(165)52-134-108(88)174)123(189)157-101(66(5)6)125(191)147-82(48-72-30-19-15-20-31-72)114(180)142-79(46-65(3)4)106(172)132-53-97(166)138-89(119(185)145-83(49-73-32-21-16-22-33-73)115(181)158-104(69(10)13-2)128(194)159-45-27-36-94(159)124(190)135-54-98(167)139-90)60-197-199-63-92(154-126(192)102(67(7)8)156-111(177)77(35-24-26-44-130)140-116(182)85(56-160)148-109(175)76(141-121(91)187)34-23-25-43-129)122(188)144-81(50-74-37-39-75(163)40-38-74)112(178)143-80(47-71-28-17-14-18-29-71)113(179)146-84(51-95(131)164)107(173)133-55-99(168)155-103/h14-22,28-33,37-40,65-70,76-94,101-104,160-163H,12-13,23-27,34-36,41-64,129-130H2,1-11H3,(H2,131,164)(H,132,172)(H,133,173)(H,134,174)(H,135,190)(H,136,193)(H,137,165)(H,138,166)(H,139,167)(H,140,182)(H,141,187)(H,142,180)(H,143,178)(H,144,188)(H,145,185)(H,146,179)(H,147,191)(H,148,175)(H,149,176)(H,150,186)(H,151,171)(H,152,184)(H,153,183)(H,154,192)(H,155,168)(H,156,177)(H,157,189)(H,158,181)(H,169,170)/t68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,91-,92-,93+,94-,101-,102-,103-,104-/m0/s1
SMILES	CC[C@H](C)[C@H]1C(=N[C@@H](C)C(=N[C@H]2CSSC[C@H]3C(=N[C@@H](CO)C(=N[C@H]4CSSC[C@H](C(=N[C@@H](C(C)C)C(=N[C@@H](Cc5ccccc5)C(=N[C@@H](CC(C)C)C(=NCC(=N[C@@H](CSSC[C@@H](C(=N[C@@H](Cc5ccc(cc5)O)C(=N[C@@H](Cc5ccccc5)C(=N[C@H](CC(=N)O)C(=NCC(=N1)O)O)O)O)O)N=C([C@H](C(C)C)N=C([C@H](CCCCN)N=C([C@H](CO)N=C([C@H](CCCCN)N=C4O)O)O)O)O)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=NCC(=N3)O)O)O)O)O)O)O)O)O)N=C([C@H](CO)N=C([C@H](CCC(=O)O)N=C(CN=C2O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	2910.21	Volume:	2794.315 ? Van der Waals volume.
Dense:	1.041	LogP:	-6.38 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-1.802 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.995 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	32.0	Rigid Bonds:	130.0
TPSA:	1114.58 ? Topological Polar Surface Area.	H-Bond Acceptor:	66.0
H-Bond Donor:	38.0	Rings:	10.0
Heavy Atoms:	72.0

MedChem Properties

QED Drug-Likeness Score:	0.007	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.784	Fsp³:	0.578
MCE-18:	309.703 ? 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:	0.337 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.276 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.366 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.828	Promiscuous compounds:	0.195

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.224	MDCK Permeability:	-5.265
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:	0.985
Plasma Protein Binding (PPB):	8.641%	Volume Distribution (VD):	-0.556
Fu:	141.908% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.155

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.994	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.999	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):

-3.92

Half-life (T1/2):

9.928

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:	1.0
Maximum Recommended Daily Dose:	0.197	Skin Sensitization:	1.0
Carcinogencity:	0.005	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.258
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.999	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.372 ? 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:	3.533 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.777 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.246 ? 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
NPO40505	Psychotria leptothyrsa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20575512]
NPO40505	Psychotria leptothyrsa	Species	Rubiaceae	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
IC50	1

Activity Type	# Activity
Cell line	1

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
NPT5192	Cell line	U-937/GTB	Homo sapiens	IC50	=	26000.0	nM	PMID[20575512]

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 NPC485114 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	23782
0.1-0.2	24868
0.2-0.3	772
0.3-0.4	257
0.4-0.5	104
0.5-0.6	39
0.6-0.7	15
0.7-0.8	0
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8333	Intermediate Similarity	NPC486507
0.8333	Intermediate Similarity	NPC485115
0.8276	Intermediate Similarity	NPC477632
0.8276	Intermediate Similarity	NPC486505
0.8092	Intermediate Similarity	NPC484362
0.7987	Intermediate Similarity	NPC484365
0.7905	Intermediate Similarity	NPC482981
0.7815	Intermediate Similarity	NPC484964
0.777	Intermediate Similarity	NPC485116
0.755	Intermediate Similarity	NPC485246
0.7532	Intermediate Similarity	NPC486515
0.7468	Intermediate Similarity	NPC485243
0.7386	Intermediate Similarity	NPC485245
0.7368	Intermediate Similarity	NPC484963
0.7273	Intermediate Similarity	NPC484078
0.7222	Intermediate Similarity	NPC486506
0.7222	Intermediate Similarity	NPC485247
0.7222	Intermediate Similarity	NPC486514
0.7205	Intermediate Similarity	NPC477635
0.6957	Remote Similarity	NPC484363
0.6848	Remote Similarity	NPC484965
0.6725	Remote Similarity	NPC477634
0.6709	Remote Similarity	NPC484364
0.6686	Remote Similarity	NPC329843
0.6667	Remote Similarity	NPC477633
0.6497	Remote Similarity	NPC486517
0.6416	Remote Similarity	NPC485244
0.6415	Remote Similarity	NPC486513
0.6265	Remote Similarity	NPC489217
0.6136	Remote Similarity	NPC489215
0.6134	Remote Similarity	NPC480595
0.6101	Remote Similarity	NPC485113
0.6087	Remote Similarity	NPC481408
0.6	Remote Similarity	NPC479082
0.5989	Remote Similarity	NPC489216
0.5906	Remote Similarity	NPC479141
0.5892	Remote Similarity	NPC479083
0.5782	Remote Similarity	NPC479140
0.573	Remote Similarity	NPC480440
0.5634	Remote Similarity	NPC61004
0.5515	Remote Similarity	NPC480596
0.5503	Remote Similarity	NPC489512
0.5488	Remote Similarity	NPC485242
0.5476	Remote Similarity	NPC6975
0.5437	Remote Similarity	NPC482856
0.5432	Remote Similarity	NPC479131
0.5405	Remote Similarity	NPC484348
0.538	Remote Similarity	NPC479133
0.5375	Remote Similarity	NPC479132
0.5369	Remote Similarity	NPC484877
0.5342	Remote Similarity	NPC479135
0.5337	Remote Similarity	NPC486503
0.5327	Remote Similarity	NPC479872
0.5322	Remote Similarity	NPC479121
0.5301	Remote Similarity	NPC479130
0.5301	Remote Similarity	NPC479129
0.5286	Remote Similarity	NPC489823
0.5278	Remote Similarity	NPC326349
0.5278	Remote Similarity	NPC323336
0.5269	Remote Similarity	NPC482857
0.5207	Remote Similarity	NPC481409
0.5206	Remote Similarity	NPC480529
0.5196	Remote Similarity	NPC485125
0.5152	Remote Similarity	NPC480532
0.5145	Remote Similarity	NPC328649
0.5128	Remote Similarity	NPC480528
0.5103	Remote Similarity	NPC480530
0.5098	Remote Similarity	NPC489549
0.5094	Remote Similarity	NPC484875
0.5073	Remote Similarity	NPC480594
0.5053	Remote Similarity	NPC329855
0.5029	Remote Similarity	NPC479136
0.5027	Remote Similarity	NPC489511

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC485114 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3432
0.1-0.2	5484
0.2-0.3	209
0.3-0.4	23
0.4-0.5	2
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