NPASS Compound

Natural Product: NPC329847

Natural Product ID	NPC329847
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	BGGCSIYMQIZMAZ-DXBOVLASSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44575575
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 -10.2695 1.5211 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9506 3.7103 -2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6330 -0.8224 0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1957 -1.8280 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1445 -4.8141 -3.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8020 -7.9461 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 -3.1416 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 -2.1319 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 -2.1284 -4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 -0.7215 -3.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 -1.3128 -3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3802 -2.5945 -3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 -4.1792 -3.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4444 -2.8343 -4.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 -4.7963 -6.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -6.7771 -6.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 -5.8520 -6.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 -5.3570 -8.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -5.8835 -8.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 -3.8022 -8.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 -3.2014 -8.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -0.8041 -7.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 -1.4806 -5.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5122 -0.1318 -7.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 -0.5263 -9.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 -2.5104 -11.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 -5.1967 -10.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 -6.8822 -9.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -6.2573 -6.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 -3.9711 -6.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 0.6638 -2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 2.7451 -3.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 2.6098 -4.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 1.3620 -5.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 1.9066 -5.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.5117 -3.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 -4.9180 -3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -6.6976 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 -5.0128 6.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -6.6184 7.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -5.4500 8.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 -4.1835 10.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 -5.9921 11.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -1.3563 9.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9151 -0.8011 10.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 -3.0134 10.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 -3.7916 10.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 -2.4594 11.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 -3.0106 9.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 1.7767 9.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 0.4862 10.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 3.0680 10.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 1.7709 10.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 2.7202 8.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 3.8906 8.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 2.5179 7.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 4.2986 6.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5972 3.1332 6.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 5.6697 3.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 0.7340 4.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 -1.6039 6.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9947 -5.1830 4.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 -3.6417 4.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -9.6652 4.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5593 -7.0075 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9263 -1.8275 3.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9660 0.7351 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3410 4.1650 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2541 4.6489 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9121 6.7609 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 6.1717 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1692 6.3796 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0506 4.6198 -3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7606 3.8970 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2879 3.8368 -4.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6802 3.0669 -4.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6114 5.5315 -5.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5834 5.0301 -3.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5217 6.7449 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6609 -0.4792 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0811 0.1561 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3577 0.4874 -4.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3506 -0.3400 -3.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7275 3.6064 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2145 1.7988 -2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7706 0.7621 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 5.5794 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 7.3597 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 10.3063 4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 11.1843 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9918 7.3650 1.7293 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 185188 1 0 177189 1 0 171190 1 0 32191 1 0 27192 1 0 21193 1 0 193194 2 0 193195 1 0 19196 1 0 13197 1 0 93 5 1 0 111107 1 0 124116 1 0 155151 1 0 12 8 1 0 160 26 1 0 131 34 1 0 124119 1 0 1198 1 0 1199 1 0 1200 1 0 2201 1 0 3202 1 0 3203 1 0 3204 1 0 4205 1 0 4206 1 0 5207 1 6 9208 1 0 9209 1 0 10210 1 0 10211 1 0 11212 1 0 11213 1 0 12214 1 6 15215 1 6 16216 1 0 17217 1 0 17218 1 0 17219 1 0 18220 1 0 18221 1 0 18222 1 0 21223 1 1 22224 1 0 22225 1 0 25226 1 0 25227 1 0 26228 1 6 29229 1 6 30230 1 0 30231 1 0 31232 1 0 34233 1 6 35234 1 0 35235 1 0 38236 1 0 38237 1 0 39238 1 6 42239 1 6 43240 1 0 44241 1 0 44242 1 0 44243 1 0 45244 1 0 45245 1 0 45246 1 0 48247 1 0 48248 1 0 51249 1 0 51250 1 0 54251 1 1 55252 1 1 56253 1 0 56254 1 0 56255 1 0 57256 1 0 60257 1 6 61258 1 0 61259 1 0 64260 1 0 64261 1 0 65262 1 1 68263 1 6 69264 1 6 70265 1 0 70266 1 0 70267 1 0 71268 1 0 74269 1 6 75270 1 0 75271 1 0 76272 1 0 76273 1 0 77274 1 0 77275 1 0 78276 1 0 80277 1 0 81278 1 0 81279 1 0 84280 1 6 85281 1 0 85282 1 0 87283 1 0 88284 1 0 91285 1 0 91286 1 0 94287 1 0 95288 1 0 96289 1 0 97290 1 0 98291 1 0 101292 1 1 102293 1 0 103294 1 0 103295 1 0 103296 1 0 104297 1 0 104298 1 0 104299 1 0 107300 1 1 108301 1 0 108302 1 0 109303 1 0 109304 1 0 110305 1 0 110306 1 0 114307 1 6 115308 1 0 115309 1 0 117310 1 0 118311 1 0 120312 1 0 121313 1 0 122314 1 0 123315 1 0 127316 1 1 128317 1 0 128318 1 0 129319 1 0 132320 1 0 133321 1 0 134322 1 0 135323 1 0 138324 1 6 139325 1 0 139326 1 0 141327 1 0 142328 1 0 145329 1 1 146330 1 1 147331 1 0 147332 1 0 147333 1 0 148334 1 0 152335 1 0 152336 1 0 153337 1 0 153338 1 0 154339 1 0 154340 1 0 155341 1 6 158342 1 0 158343 1 0 161344 1 0 162345 1 0 163346 1 0 164347 1 0 165348 1 0 166349 1 0 167350 1 0 168351 1 0 169352 1 0 172353 1 1 173354 1 1 174355 1 0 174356 1 0 174357 1 0 175358 1 0 178359 1 1 179360 1 0 179361 1 0 180362 1 0 180363 1 0 183364 1 0 186365 1 0 186366 1 0 187367 1 0 187368 1 0 188369 1 0 189370 1 0 190371 1 0 191372 1 0 192373 1 0 195374 1 0 196375 1 0 197376 1 0 M END

Standard InCHIKey	BGGCSIYMQIZMAZ-DXBOVLASSA-N
Standard InCHI	InChI=1S/C116H179N35O40S6/c1-49(2)31-64-112(187)149-28-17-23-75(149)104(179)145-87(52(7)8)108(183)141-73(115(190)191)48-197-192-43-68-98(173)135-67(42-153)97(172)137-69-44-193-195-46-71(140-111(186)90(55(11)156)146-94(169)61(25-26-84(165)166)128-79(160)35-117)101(176)143-85(50(3)4)106(181)127-37-80(161)124-38-83(164)142-88(53(9)154)109(184)139-70(99(174)133-63(34-78(119)159)95(170)148-91(56(12)157)114(189)151-30-16-22-74(151)103(178)126-40-82(163)130-68)45-194-196-47-72(102(177)147-89(54(10)155)110(185)131-60(21-15-27-122-116(120)121)93(168)132-62(33-77(118)158)92(167)125-39-81(162)129-64)138-107(182)86(51(5)6)144-105(180)76-24-18-29-150(76)113(188)65(134-96(171)66(41-152)136-100(69)175)32-57-36-123-59-20-14-13-19-58(57)59/h13-14,19-20,36,49-56,60-76,85-91,123,152-157H,15-18,21-35,37-48,117H2,1-12H3,(H2,118,158)(H2,119,159)(H,124,161)(H,125,167)(H,126,178)(H,127,181)(H,128,160)(H,129,162)(H,130,163)(H,131,185)(H,132,168)(H,133,174)(H,134,171)(H,135,173)(H,136,175)(H,137,172)(H,138,182)(H,139,184)(H,140,186)(H,141,183)(H,142,164)(H,143,176)(H,144,180)(H,145,179)(H,146,169)(H,147,177)(H,148,170)(H,165,166)(H,190,191)(H4,120,121,122)/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](CSSC[C@H]2C(=N[C@@H](CO)C(=N[C@H]3CSSC[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]c4ccccc14)N=C([C@H](CO)N=C3O)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(=N2)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)O)O)O)O)O)C(=O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	2894.14	Volume:	2696.44 ? Van der Waals volume.
Dense:	1.073	LogP:	-8.754 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-4.66 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.53 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	32.0	Rigid Bonds:	123.0
TPSA:	1263.53 ? Topological Polar Surface Area.	H-Bond Acceptor:	75.0
H-Bond Donor:	44.0	Rings:	9.0
Heavy Atoms:	81.0

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:	9.801	Fsp³:	0.647
MCE-18:	325.785 ? 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:	0.358 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.341 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.438 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.766	Promiscuous compounds:	0.246

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.122	MDCK Permeability:	-5.492
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:	0.768
Plasma Protein Binding (PPB):	-30.93%	Volume Distribution (VD):	-0.964
Fu:	135.977% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.002

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	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):

-4.061

Half-life (T1/2):

10.649

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:	0.166
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.977	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.026
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.996	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.299 ? 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:	2.881 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.521 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.095 ? 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
NPO782	Viola tricolor	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0040-4039(00)90113-8]
NPO782	Viola tricolor	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14987049]
NPO782	Viola tricolor	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO782	Viola tricolor	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO782	Viola tricolor	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO782	Viola tricolor	Species	Violaceae	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
IC50	2

Activity Type	# Activity
Cell line	2

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	=	6000.0	nM	PMID[14987049]
NPT389	Cell line	RPMI-8226	Homo sapiens	IC50	=	3000.0	nM	PMID[14987049]

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 NPC329847 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	32245
0.1-0.2	16612
0.2-0.3	767
0.3-0.4	140
0.4-0.5	51
0.5-0.6	22
0.6-0.7	12
0.7-0.8	0
0.8-0.85	0
0.85-0.9	3
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9809	High Similarity	NPC329855
0.8974	High Similarity	NPC486508
0.8868	High Similarity	NPC485125
0.858	High Similarity	NPC486503
0.7989	Intermediate Similarity	NPC479083
0.7802	Intermediate Similarity	NPC479082
0.7204	Intermediate Similarity	NPC486517
0.7128	Intermediate Similarity	NPC486504
0.6935	Remote Similarity	NPC329843
0.6596	Remote Similarity	NPC485244
0.6505	Remote Similarity	NPC486506
0.6505	Remote Similarity	NPC485247
0.6505	Remote Similarity	NPC486514
0.6486	Remote Similarity	NPC477635
0.6461	Remote Similarity	NPC485246
0.6409	Remote Similarity	NPC485243
0.6398	Remote Similarity	NPC486515
0.6333	Remote Similarity	NPC485245
0.6312	Remote Similarity	NPC485124
0.6202	Remote Similarity	NPC480594
0.5989	Remote Similarity	NPC320968
0.5938	Remote Similarity	NPC489511
0.5784	Remote Similarity	NPC486507
0.5773	Remote Similarity	NPC484965
0.5753	Remote Similarity	NPC477632
0.5699	Remote Similarity	NPC484963
0.5668	Remote Similarity	NPC486505
0.565	Remote Similarity	NPC477633
0.5632	Remote Similarity	NPC484964
0.5622	Remote Similarity	NPC477634
0.5583	Remote Similarity	NPC489512
0.5579	Remote Similarity	NPC484365
0.5538	Remote Similarity	NPC486513
0.5368	Remote Similarity	NPC485115
0.5329	Remote Similarity	NPC483985
0.5181	Remote Similarity	NPC482981
0.5171	Remote Similarity	NPC489216
0.5152	Remote Similarity	NPC479141
0.5136	Remote Similarity	NPC480533
0.5077	Remote Similarity	NPC484078
0.5052	Remote Similarity	NPC484364
0.5051	Remote Similarity	NPC489217

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC329847 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5400
0.1-0.2	3618
0.2-0.3	116
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
0.5115	Remote Similarity	NPD7970	Phase 4
0.5115	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