NPASS Compound

Natural Product: NPC486508

Natural Product ID	NPC486508
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JJTSSFQTAAWSTF-DXBOVLASSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	56666404
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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0 0 0 0 0 0 0 0 0 0 0 -5.5190 -5.5040 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1295 -6.2522 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7775 -4.8774 5.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 -4.0053 4.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 -6.3019 6.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -8.4020 3.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -8.7352 6.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -7.9606 4.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 -9.6470 4.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -7.9895 6.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 -5.7375 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 -3.4115 2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -3.1172 4.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 -2.4298 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 -3.4763 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -1.9015 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7414 -0.9945 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3854 -1.9586 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8653 -3.5015 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3077 -3.0007 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3440 -4.4178 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9214 -3.9095 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0327 0.2404 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9216 -0.0024 -2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3943 1.6212 -3.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5589 0.8130 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8429 1.4998 -2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7412 3.6446 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6223 2.8962 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9992 3.9366 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0157 1.3937 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2346 3.1332 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0580 1.4398 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2836 4.3552 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5520 5.5806 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6854 4.9361 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4207 7.9179 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3920 7.5234 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 5.7249 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9704 6.9174 -2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 7.8087 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4514 5.6949 -3.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2547 2.9818 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -0.4488 -3.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 -4.3548 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 -6.3755 -3.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1393 -6.5830 -5.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9888 -5.4060 -5.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8190 -5.0507 -3.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8666 -4.1004 -4.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 -8.1297 -4.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5170 -7.6664 -3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1310 -6.9268 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 -6.8283 -5.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -6.6513 -8.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -7.2504 -7.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -8.8360 -7.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 -8.9508 -6.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -8.2982 -6.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 -7.9580 -5.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -6.2673 -6.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -6.3387 -8.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 -5.4273 -9.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 -9.0378 -8.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6424 -10.6882 -9.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 -10.3965 -10.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -8.7080 -11.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -6.3947 -11.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 -5.6626 -9.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 -2.6435 -7.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 -2.2613 -8.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 -0.8109 -7.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -1.0563 -6.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 0.2174 -5.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -5.9614 -5.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 -3.0408 -6.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 -5.6802 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -5.3706 7.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 -5.5097 8.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -5.4305 9.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 -7.4327 6.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 -8.9855 9.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -4.3547 8.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 -1.5762 10.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -3.7983 11.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 -2.1222 11.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -3.4122 10.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 -4.1460 10.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -0.5670 9.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 0.0703 8.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -1.5899 10.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 0.0120 9.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7856 -2.4228 8.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 -0.8156 7.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 -3.2173 7.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 0.1868 4.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3942 -0.7783 3.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 2.3663 4.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 -1.3928 4.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 -2.0055 7.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7630 -6.2635 4.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 -6.0501 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4306 -8.1195 3.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1837 -7.3688 3.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6544 -5.7831 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4877 -4.3898 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4297 1.5672 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8612 1.6400 -4.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3175 4.4431 -3.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5175 3.1639 -4.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9443 3.5381 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4631 3.2696 -4.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4307 3.1687 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7901 5.0873 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6186 3.7962 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4536 6.3000 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2587 5.0213 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5298 7.9643 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7689 6.8129 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0829 7.4934 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 7.3046 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3384 3.8232 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3640 2.1309 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3849 -1.1104 -3.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 1.6492 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0440 3.0625 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 8.2224 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 8.9602 -2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 15 19 1 0 19 20 2 3 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 3 28 29 1 0 29 30 1 0 30 31 1 0 29 32 1 0 32 33 2 3 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 2 3 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 42 46 1 0 46 47 2 3 47 48 1 0 48 49 1 0 49 50 2 3 50 51 1 0 51 52 1 0 52 53 2 3 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 54 58 1 0 58 59 2 3 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 1 0 66 67 2 3 67 68 1 0 68 69 1 0 69 70 1 0 69 71 1 0 68 72 1 0 72 73 2 3 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 2 3 79 81 1 0 74 82 1 0 82 83 2 3 83 84 1 0 84 85 1 0 85 86 1 0 86 87 2 3 86 88 1 0 84 89 1 0 89 90 2 3 90 91 1 0 91 92 1 0 92 93 2 3 92 94 1 0 89 95 1 0 82 96 1 0 72 97 1 0 66 98 1 0 65 99 1 0 99100 2 3 100101 1 0 101102 1 0 102103 1 0 102104 1 0 101105 1 0 105106 2 3 106107 1 0 107108 1 0 108109 1 0 109110 1 0 110111 1 0 111112 1 0 112113 2 0 112114 1 0 114115 1 0 115116 1 0 116117 2 0 117118 1 0 118119 1 0 119120 2 0 120121 1 0 121122 2 0 122123 1 0 123124 2 0 114125 1 0 125126 2 3 126127 1 0 127128 1 0 128129 1 0 127130 1 0 130131 2 3 131132 1 0 126133 1 0 106134 1 0 100135 1 0 60136 1 0 136137 2 3 137138 1 0 138139 1 0 139140 1 0 140141 2 3 140142 1 0 138143 1 0 143144 2 3 144145 1 0 145146 1 0 146147 1 0 146148 1 0 145149 1 0 149150 2 0 149151 1 0 151152 1 0 152153 1 0 153154 1 0 154155 1 0 155156 1 0 156157 2 3 157158 1 0 158159 1 0 159160 2 3 159161 1 0 156162 1 0 143163 1 0 136164 1 0 58165 1 0 52166 1 0 49167 1 0 46168 1 0 40169 1 0 39170 1 0 170171 2 3 171172 1 0 172173 1 0 173174 1 0 173175 1 0 172176 1 0 176177 2 3 177178 1 0 178179 1 0 179180 1 0 180181 1 0 181182 2 0 181183 1 0 178184 1 0 184185 2 3 185186 1 0 186187 1 0 187188 2 3 188189 1 0 185190 1 0 177191 1 0 171192 1 0 32193 1 0 27194 1 0 19195 1 0 13196 1 0 93 5 1 0 111107 1 0 124116 1 0 155151 1 0 12 8 1 0 188 21 1 0 160 26 1 0 131 34 1 0 124119 1 0 1197 1 0 1198 1 0 1199 1 0 2200 1 0 3201 1 0 3202 1 0 3203 1 0 4204 1 0 4205 1 0 5206 1 1 9207 1 0 9208 1 0 10209 1 0 10210 1 0 11211 1 0 11212 1 0 12213 1 1 15214 1 1 16215 1 0 17216 1 0 17217 1 0 17218 1 0 18219 1 0 18220 1 0 18221 1 0 21222 1 6 22223 1 0 22224 1 0 25225 1 0 25226 1 0 26227 1 1 29228 1 6 30229 1 0 30230 1 0 31231 1 0 34232 1 1 35233 1 0 35234 1 0 38235 1 0 38236 1 0 39237 1 6 42238 1 1 43239 1 0 44240 1 0 44241 1 0 44242 1 0 45243 1 0 45244 1 0 45245 1 0 48246 1 0 48247 1 0 51248 1 0 51249 1 0 54250 1 1 55251 1 6 56252 1 0 56253 1 0 56254 1 0 57255 1 0 60256 1 6 61257 1 0 61258 1 0 64259 1 0 64260 1 0 65261 1 6 68262 1 1 69263 1 6 70264 1 0 70265 1 0 70266 1 0 71267 1 0 74268 1 1 75269 1 0 75270 1 0 76271 1 0 76272 1 0 77273 1 0 77274 1 0 78275 1 0 80276 1 0 81277 1 0 81278 1 0 84279 1 1 85280 1 0 85281 1 0 87282 1 0 88283 1 0 91284 1 0 91285 1 0 94286 1 0 95287 1 0 96288 1 0 97289 1 0 98290 1 0 101291 1 1 102292 1 0 103293 1 0 103294 1 0 103295 1 0 104296 1 0 104297 1 0 104298 1 0 107299 1 1 108300 1 0 108301 1 0 109302 1 0 109303 1 0 110304 1 0 110305 1 0 114306 1 1 115307 1 0 115308 1 0 117309 1 0 118310 1 0 120311 1 0 121312 1 0 122313 1 0 123314 1 0 127315 1 6 128316 1 0 128317 1 0 129318 1 0 132319 1 0 133320 1 0 134321 1 0 135322 1 0 138323 1 6 139324 1 0 139325 1 0 141326 1 0 142327 1 0 145328 1 1 146329 1 6 147330 1 0 147331 1 0 147332 1 0 148333 1 0 152334 1 0 152335 1 0 153336 1 0 153337 1 0 154338 1 0 154339 1 0 155340 1 6 158341 1 0 158342 1 0 161343 1 0 162344 1 0 163345 1 0 164346 1 0 165347 1 0 166348 1 0 167349 1 0 168350 1 0 169351 1 0 172352 1 1 173353 1 6 174354 1 0 174355 1 0 174356 1 0 175357 1 0 178358 1 1 179359 1 0 179360 1 0 180361 1 0 180362 1 0 183363 1 0 186364 1 0 186365 1 0 189366 1 0 190367 1 0 191368 1 0 192369 1 0 193370 1 0 194371 1 0 195372 1 0 196373 1 0 M END

Standard InCHIKey	JJTSSFQTAAWSTF-DXBOVLASSA-N
Standard InCHI	InChI=1S/C116H177N35O39S6/c1-49(2)31-64-113(188)149-28-17-23-75(149)105(180)144-86(51(5)6)108(183)138-68-43-191-192-44-69-99(174)135-67(42-153)98(173)137-70-45-193-195-47-72(141-112(187)90(55(11)156)146-95(170)61(25-26-84(165)166)128-80(161)38-125-93(68)168)102(177)143-85(50(3)4)107(182)127-36-79(160)123-37-83(164)142-88(53(9)154)110(185)140-71(100(175)133-63(34-78(118)159)96(171)148-91(56(12)157)115(190)151-30-16-22-74(151)104(179)126-40-82(163)130-69)46-194-196-48-73(103(178)147-89(54(10)155)111(186)131-60(21-15-27-121-116(119)120)94(169)132-62(33-77(117)158)92(167)124-39-81(162)129-64)139-109(184)87(52(7)8)145-106(181)76-24-18-29-150(76)114(189)65(134-97(172)66(41-152)136-101(70)176)32-57-35-122-59-20-14-13-19-58(57)59/h13-14,19-20,35,49-56,60-76,85-91,122,152-157H,15-18,21-34,36-48H2,1-12H3,(H2,117,158)(H2,118,159)(H,123,160)(H,124,167)(H,125,168)(H,126,179)(H,127,182)(H,128,161)(H,129,162)(H,130,163)(H,131,186)(H,132,169)(H,133,175)(H,134,172)(H,135,174)(H,136,176)(H,137,173)(H,138,183)(H,139,184)(H,140,185)(H,141,187)(H,142,164)(H,143,177)(H,144,180)(H,145,181)(H,146,170)(H,147,178)(H,148,171)(H,165,166)(H4,119,120,121)/t53-,54-,55-,56-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,85+,86+,87+,88+,89+,90+,91+/m1/s1
SMILES	CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=N[C@@H](C(C)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(=NCC(=NCC(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CSSC[C@@H](C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CCCNC(=N)N)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]1CCCN1C(=O)[C@H](Cc1c[nH]c5ccccc15)N=C([C@H](CO)N=C4O)O)O)O)C(=N[C@@H](CC(=N)O)C(=N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=NCC(=N3)O)O)O)O)O)O)O)O)O)N=C([C@H]([C@@H](C)O)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:	2876.13	Volume:	2679.093 ? Van der Waals volume.
Dense:	1.074	LogP:	-8.832 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-5.643 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.896 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	25.0	Rigid Bonds:	131.0
TPSA:	1232.8 ? Topological Polar Surface Area.	H-Bond Acceptor:	74.0
H-Bond Donor:	42.0	Rings:	10.0
Heavy Atoms:	80.0

MedChem Properties

QED Drug-Likeness Score:	0.017	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.811	Fsp³:	0.647
MCE-18:	339.152 ? 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:	0.361 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.339 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.376 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.756	Promiscuous compounds:	0.247

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.243	MDCK Permeability:	-5.269
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:	0.714
Plasma Protein Binding (PPB):	-28.271%	Volume Distribution (VD):	-0.928
Fu:	157.883% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.007

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.008	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.001	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):

-4.247

Half-life (T1/2):

10.692

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:	0.445
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.999	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.005
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:	-0.309 ? 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:	2.937 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.618 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.142 ? 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
NPO40953	Viola tonkinensis	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32437150]
NPO40951	Viola austrosinensis	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32437150]
NPO40392	Viola arcuata	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32437150]
NPO40392	Viola arcuata	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40951	Viola austrosinensis	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40953	Viola tonkinensis	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
IC50	13

Activity Type	# Activity
Cell line	10
Non-molecular	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
NPT389	Cell line	RPMI-8226	Homo sapiens	IC50	=	2730.0	nM	PMID[20718473]
NPT5192	Cell line	U-937/GTB	Homo sapiens	IC50	=	2730.0	nM	PMID[20718473]
NPT466	Cell line	U-937	Homo sapiens	IC50	=	2730.0	nM	PMID[20718473]
NPT369	Cell line	ACHN	Homo sapiens	IC50	=	2730.0	nM	PMID[20718473]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	2730.0	nM	PMID[20718473]
NPT7275	Cell line	R1	Mus musculus	IC50	=	2730.0	nM	PMID[20718473]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	3600.0	nM	PMID[32437150]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	5200.0	nM	PMID[32437150]
NPT737	Cell line	HUVEC	Homo sapiens	IC50	=	4000.0	nM	PMID[32437150]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	2730.0	nM	PMID[20718473]
NPT20950	Cell line	Erythrocyte	n.a.	IC50	>=	50000.0	nM	PMID[32437150]

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 NPC486508 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	31486
0.1-0.2	17277
0.2-0.3	852
0.3-0.4	137
0.4-0.5	63
0.5-0.6	20
0.6-0.7	13
0.7-0.8	0
0.8-0.85	0
0.85-0.9	2
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9726	High Similarity	NPC485125
0.9396	High Similarity	NPC486503
0.8974	High Similarity	NPC329847
0.8805	High Similarity	NPC329855
0.7714	Intermediate Similarity	NPC479083
0.7614	Intermediate Similarity	NPC486504
0.7528	Intermediate Similarity	NPC479082
0.6939	Remote Similarity	NPC485124
0.6854	Remote Similarity	NPC485244
0.6726	Remote Similarity	NPC485246
0.6667	Remote Similarity	NPC486506
0.6667	Remote Similarity	NPC485247
0.6667	Remote Similarity	NPC485243
0.6667	Remote Similarity	NPC486514
0.6648	Remote Similarity	NPC477635
0.6648	Remote Similarity	NPC486515
0.6588	Remote Similarity	NPC485245
0.6471	Remote Similarity	NPC486517
0.6203	Remote Similarity	NPC329843
0.6089	Remote Similarity	NPC480594
0.5909	Remote Similarity	NPC486507
0.5876	Remote Similarity	NPC477632
0.5819	Remote Similarity	NPC484963
0.5812	Remote Similarity	NPC477634
0.5806	Remote Similarity	NPC489511
0.5787	Remote Similarity	NPC486505
0.5763	Remote Similarity	NPC320968
0.5759	Remote Similarity	NPC477633
0.5742	Remote Similarity	NPC483985
0.5739	Remote Similarity	NPC486513
0.5722	Remote Similarity	NPC484965
0.5606	Remote Similarity	NPC489512
0.5574	Remote Similarity	NPC484964
0.547	Remote Similarity	NPC485115
0.5351	Remote Similarity	NPC484365
0.5255	Remote Similarity	NPC489216
0.5243	Remote Similarity	NPC484078
0.5131	Remote Similarity	NPC489538
0.5098	Remote Similarity	NPC155143
0.5054	Remote Similarity	NPC484364

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC486508 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5226
0.1-0.2	3781
0.2-0.3	127
0.3-0.4	12
0.4-0.5	2
0.5-0.6	2
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
0.559	Remote Similarity	NPD7970	Phase 4
0.559	Remote Similarity	NPD7971	Clinical (unspecified phase)

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