NPASS Compound

Natural Product: NPC489217

Natural Product ID	NPC489217
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	POIUWJQBRNEFGX-XAMSXPGMSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	16198951
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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H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6865 -37.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5232 -40.4275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9856 -38.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4856 -41.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5346 -41.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4317 -39.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1327 -37.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5346 -37.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2894 -40.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5394 -41.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9174 -43.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3385 -45.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8385 -47.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8385 -47.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3385 -45.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8385 -42.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9365 -43.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0722 -46.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2356 -43.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0836 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H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7404 -34.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8923 -32.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8923 -27.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0442 -25.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0442 -20.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 19 25 1 0 25 26 2 3 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 27 35 1 0 35 36 2 3 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 37 43 1 0 43 44 2 3 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 2 3 50 52 1 0 45 53 1 0 53 54 2 3 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 55 60 1 0 60 61 2 3 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 62 66 1 0 66 67 2 3 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 2 3 71 73 1 0 68 74 1 0 74 75 2 3 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 2 3 81 83 1 0 76 84 1 0 84 85 2 3 85 86 1 0 86 87 1 0 87 88 1 0 87 89 1 0 89 90 1 0 86 91 1 0 91 92 2 3 92 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 93 99 1 0 99100 2 3 100101 1 0 101102 1 0 102103 1 0 103104 2 0 103105 1 0 101106 1 0 106107 2 3 107108 1 0 108109 1 0 109110 1 0 110111 2 0 111112 1 0 112113 2 0 113114 1 0 114115 2 0 108116 1 0 116117 2 3 117118 1 0 118119 1 0 119120 1 0 120121 1 0 120122 1 0 118123 1 0 123124 2 3 124125 1 0 125126 1 0 126127 1 0 127128 1 0 128129 1 0 129130 1 0 130131 2 3 130132 1 0 125133 1 0 133134 2 3 134135 1 0 135136 1 0 136137 1 0 137138 2 3 137139 1 0 135140 1 0 140141 2 3 141142 1 0 142143 1 0 143144 1 0 144145 1 0 144146 1 0 142147 1 0 147148 2 3 148149 1 0 149150 1 0 150151 1 0 150152 1 0 149153 1 0 153154 2 0 153155 1 0 155156 1 0 156157 1 0 157158 1 0 158159 1 0 159160 1 0 160161 2 3 161162 1 0 162163 1 0 163164 1 0 164165 1 0 165166 1 0 166167 1 0 167168 2 3 167169 1 0 162170 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 1 0 186189 1 0 189190 2 0 189191 1 0 184192 1 0 176193 1 0 170194 1 0 160195 1 0 147196 1 0 140197 1 0 133198 1 0 123199 1 0 116200 1 0 106201 1 0 99202 1 0 91203 1 0 84204 1 0 74205 1 0 66206 1 0 60207 1 0 53208 1 0 43209 1 0 35210 1 0 25211 1 0 17212 1 0 9213 1 0 6214 1 0 5215 1 0 215216 2 3 216217 1 0 217218 1 0 218219 1 0 219220 1 0 220221 1 0 221222 1 0 217223 1 0 223224 2 3 224225 1 0 225226 1 0 226227 1 0 227228 1 0 228229 2 0 228230 1 0 225231 1 0 231232 2 3 232233 1 0 233234 1 0 234235 1 0 235236 1 0 236237 1 0 237238 1 0 233239 1 0 239240 2 3 240241 1 0 241242 1 0 242243 1 0 241244 1 0 244245 2 3 245246 1 0 246247 1 0 247248 1 0 248249 1 0 249250 1 0 250251 1 0 246252 1 0 252253 2 3 253254 1 0 254255 1 0 255256 1 0 256257 1 0 257258 1 0 258259 1 0 259260 2 3 259261 1 0 254262 1 0 262263 2 3 263264 1 0 264265 1 0 265266 1 0 266267 2 0 267268 1 0 268269 2 0 269270 1 0 270271 2 0 264272 1 0 272273 2 3 273274 1 0 274275 1 0 275276 1 0 276277 2 0 277278 1 0 278279 2 0 279280 1 0 280281 2 0 274282 1 0 282283 2 3 283284 1 0 284285 1 0 285286 1 0 286287 2 0 286288 1 0 284289 1 0 289290 2 3 290291 1 0 291292 1 0 292293 2 3 293294 1 0 294295 1 0 295296 1 0 296297 1 0 296298 1 0 294299 1 0 299300 2 3 300301 1 0 301302 1 0 302303 1 0 303304 1 0 303305 1 0 301306 1 0 300307 1 0 293308 1 0 290309 1 0 283310 1 0 273311 1 0 263312 1 0 253313 1 0 245314 1 0 240315 1 0 232316 1 0 224317 1 0 216318 1 0 34 29 1 0 115110 1 0 159155 1 0 271266 1 0 281276 1 0 1319 1 0 1320 1 0 1321 1 0 2322 1 0 2323 1 0 3324 1 1 4325 1 0 4326 1 0 4327 1 0 5328 1 6 8329 1 0 8330 1 0 11331 1 1 12332 1 0 12333 1 0 13334 1 0 13335 1 0 14336 1 0 14337 1 0 15338 1 0 15339 1 0 16340 1 0 16341 1 0 19342 1 6 20343 1 0 20344 1 0 21345 1 0 21346 1 0 24347 1 0 27348 1 6 28349 1 0 28350 1 0 30351 1 0 31352 1 0 32353 1 0 33354 1 0 34355 1 0 37356 1 1 38357 1 0 38358 1 0 39359 1 0 39360 1 0 40361 1 0 40362 1 0 41363 1 0 41364 1 0 42365 1 0 42366 1 0 45367 1 1 46368 1 0 46369 1 0 47370 1 0 47371 1 0 48372 1 0 48373 1 0 49374 1 0 51375 1 0 52376 1 0 52377 1 0 55378 1 1 56379 1 1 57380 1 0 57381 1 0 57382 1 0 58383 1 0 58384 1 0 59385 1 0 59386 1 0 59387 1 0 62388 1 1 63389 1 0 64390 1 0 64391 1 0 64392 1 0 65393 1 0 65394 1 0 65395 1 0 68396 1 1 69397 1 0 69398 1 0 70399 1 0 70400 1 0 72401 1 0 73402 1 0 76403 1 1 77404 1 0 77405 1 0 78406 1 0 78407 1 0 79408 1 0 79409 1 0 80410 1 0 82411 1 0 83412 1 0 83413 1 0 86414 1 1 87415 1 1 88416 1 0 88417 1 0 88418 1 0 89419 1 0 89420 1 0 90421 1 0 90422 1 0 90423 1 0 93424 1 1 94425 1 0 94426 1 0 95427 1 0 95428 1 0 96429 1 0 96430 1 0 97431 1 0 97432 1 0 98433 1 0 98434 1 0 101435 1 1 102436 1 0 102437 1 0 105438 1 0 108439 1 6 109440 1 0 109441 1 0 111442 1 0 112443 1 0 113444 1 0 114445 1 0 115446 1 0 118447 1 1 119448 1 0 119449 1 0 120450 1 0 121451 1 0 121452 1 0 121453 1 0 122454 1 0 122455 1 0 122456 1 0 125457 1 1 126458 1 0 126459 1 0 127460 1 0 127461 1 0 128462 1 0 128463 1 0 129464 1 0 131465 1 0 132466 1 0 132467 1 0 135468 1 1 136469 1 0 136470 1 0 138471 1 0 139472 1 0 142473 1 1 143474 1 0 143475 1 0 144476 1 0 145477 1 0 145478 1 0 145479 1 0 146480 1 0 146481 1 0 146482 1 0 149483 1 1 150484 1 0 151485 1 0 151486 1 0 151487 1 0 152488 1 0 152489 1 0 152490 1 0 156491 1 0 156492 1 0 157493 1 0 157494 1 0 158495 1 0 158496 1 0 159497 1 6 162498 1 6 163499 1 0 163500 1 0 164501 1 0 164502 1 0 165503 1 0 165504 1 0 166505 1 0 168506 1 0 169507 1 0 169508 1 0 172509 1 6 173510 1 6 174511 1 0 174512 1 0 174513 1 0 175514 1 0 178515 1 6 179516 1 0 179517 1 0 180518 1 0 180519 1 0 183520 1 0 186521 1 6 187522 1 0 187523 1 0 188524 1 0 191525 1 0 192526 1 0 193527 1 0 194528 1 0 195529 1 0 196530 1 0 197531 1 0 198532 1 0 199533 1 0 200534 1 0 201535 1 0 202536 1 0 203537 1 0 204538 1 0 205539 1 0 206540 1 0 207541 1 0 208542 1 0 209543 1 0 210544 1 0 211545 1 0 212546 1 0 213547 1 0 214548 1 0 217549 1 1 218550 1 0 218551 1 0 219552 1 0 219553 1 0 220554 1 0 220555 1 0 221556 1 0 221557 1 0 222558 1 0 222559 1 0 225560 1 6 226561 1 0 226562 1 0 227563 1 0 227564 1 0 230565 1 0 233566 1 1 234567 1 0 234568 1 0 235569 1 0 235570 1 0 236571 1 0 236572 1 0 237573 1 0 237574 1 0 238575 1 0 238576 1 0 241577 1 6 242578 1 0 242579 1 0 243580 1 0 246581 1 1 247582 1 0 247583 1 0 248584 1 0 248585 1 0 249586 1 0 249587 1 0 250588 1 0 250589 1 0 251590 1 0 251591 1 0 254592 1 6 255593 1 0 255594 1 0 256595 1 0 256596 1 0 257597 1 0 257598 1 0 258599 1 0 260600 1 0 261601 1 0 261602 1 0 264603 1 1 265604 1 0 265605 1 0 267606 1 0 268607 1 0 269608 1 0 270609 1 0 271610 1 0 274611 1 6 275612 1 0 275613 1 0 277614 1 0 278615 1 0 279616 1 0 280617 1 0 281618 1 0 284619 1 1 285620 1 0 285621 1 0 288622 1 0 291623 1 0 291624 1 0 294625 1 1 295626 1 0 295627 1 0 296628 1 0 297629 1 0 297630 1 0 297631 1 0 298632 1 0 298633 1 0 298634 1 0 301635 1 6 302636 1 0 302637 1 0 303638 1 0 304639 1 0 304640 1 0 304641 1 0 305642 1 0 305643 1 0 305644 1 0 306645 1 0 306646 1 0 307647 1 0 308648 1 0 309649 1 0 310650 1 0 311651 1 0 312652 1 0 313653 1 0 314654 1 0 315655 1 0 316656 1 0 317657 1 0 318658 1 0 M END

Standard InCHIKey	POIUWJQBRNEFGX-XAMSXPGMSA-N
Standard InCHI	InChI=1S/C205H340N60O53/c1-20-114(16)162(261-179(296)128(66-40-46-86-211)235-176(293)135(74-78-155(273)274)243-170(287)125(63-37-43-83-208)241-192(309)148(106-266)257-174(291)126(64-38-44-84-209)234-171(288)129(67-47-87-225-201(215)216)240-185(302)142(98-119-55-29-24-30-56-119)252-187(304)144(100-121-59-33-26-34-60-121)253-189(306)146(102-158(279)280)233-154(272)104-230-167(284)138(94-109(6)7)248-166(283)122(212)93-108(4)5)194(311)231-105-153(271)232-123(61-35-41-81-206)168(285)242-136(75-79-156(275)276)177(294)251-141(97-118-53-27-23-28-54-118)184(301)238-124(62-36-42-82-207)169(286)236-131(69-49-89-227-203(219)220)181(298)263-164(116(18)22-3)197(314)259-160(112(12)13)195(312)246-134(73-77-151(213)269)175(292)237-132(70-50-90-228-204(221)222)180(297)262-163(115(17)21-2)196(313)245-127(65-39-45-85-210)172(289)256-147(103-159(281)282)190(307)254-143(99-120-57-31-25-32-58-120)186(303)249-139(95-110(8)9)183(300)239-130(68-48-88-226-202(217)218)173(290)255-145(101-152(214)270)188(305)250-140(96-111(10)11)191(308)260-161(113(14)15)199(316)265-92-52-72-150(265)193(310)244-133(71-51-91-229-205(223)224)182(299)264-165(117(19)268)198(315)247-137(76-80-157(277)278)178(295)258-149(107-267)200(317)318/h23-34,53-60,108-117,122-150,160-165,266-268H,20-22,35-52,61-107,206-212H2,1-19H3,(H2,213,269)(H2,214,270)(H,230,284)(H,231,311)(H,232,271)(H,233,272)(H,234,288)(H,235,293)(H,236,286)(H,237,292)(H,238,301)(H,239,300)(H,240,302)(H,241,309)(H,242,285)(H,243,287)(H,244,310)(H,245,313)(H,246,312)(H,247,315)(H,248,283)(H,249,303)(H,250,305)(H,251,294)(H,252,304)(H,253,306)(H,254,307)(H,255,290)(H,256,289)(H,257,291)(H,258,295)(H,259,314)(H,260,308)(H,261,296)(H,262,297)(H,263,298)(H,264,299)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,317,318)(H4,215,216,225)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/t114-,115-,116-,117+,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,160-,161-,162-,163-,164-,165-/m0/s1
SMILES	CC[C@H](C)[C@@H](C(=NCC(=N[C@@H](CCCCN)C(=N[C@@H](CCC(=O)O)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H](CCCCN)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H](C(C)C)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H](CC(C)C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC(=N)O)C(=N[C@@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CCC(=O)O)C(=N[C@@H](CO)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](CCCCN)N=C([C@H](CCC(=O)O)N=C([C@H](CCCCN)N=C([C@H](CO)N=C([C@H](CCCCN)N=C([C@H](CCCNC(=N)N)N=C([C@H](Cc1ccccc1)N=C([C@H](Cc1ccccc1)N=C([C@H](CC(=O)O)N=C(CN=C([C@H](CC(C)C)N=C([C@H](CC(C)C)N)O)O)O)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	4490.58	Volume:	4476.315 ? Van der Waals volume.
Dense:	1.003	LogP:	2.529 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.848 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-8.948 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	167.0	Rigid Bonds:	78.0
TPSA:	2025.25 ? Topological Polar Surface Area.	H-Bond Acceptor:	113.0
H-Bond Donor:	82.0	Rings:	5.0
Heavy Atoms:	113.0

MedChem Properties

QED Drug-Likeness Score:	0.011	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	10.0	Fsp³:	0.644
MCE-18:	344.706 ? 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:	0.34 ? 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:	0.725 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.338	Promiscuous compounds:	0.325

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.861	MDCK Permeability:	-4.715
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:	0.0
Plasma Protein Binding (PPB):	-38.624%	Volume Distribution (VD):	-0.915
Fu:	154.55% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.939	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):

-6.277

Half-life (T1/2):

12.627

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:	0.833	Rat Oral Acute Toxicity:	0.128
Maximum Recommended Daily Dose:	0.854	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	1.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.0	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.029
BCF:	-1.195 ? 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:	3.173 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.021 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.722 ? 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
NPO5772	Geodia barretti	Species	Geodiidae	Eukaryota	n.a.	collected at 50-60 m depth in the Kosterfjord on the Swedish west coast	2001-MAR	PMID[15043412]
NPO5772	Geodia barretti	Species	Geodiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[15043412]
NPO5772	Geodia barretti	Species	Geodiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[17067154]
NPO5772	Geodia barretti	Species	Geodiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[18271554]
NPO5772	Geodia barretti	Species	Geodiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[26222779]
NPO5772	Geodia barretti	Species	Geodiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5772	Geodia barretti	Species	Geodiidae	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
Activity	19
Flu intensity	2
MIC	105
MBC	12
Inhibition	2
MIC100	24
IC90	1
FC	6
FICI	6
MBIC50	2
MBEC90	2
FIC	6
MBEC	2
MBIC	1
MBIC90	1
IC50	1
MBEC50	2

Activity Type	# Activity
Cell line	3
Macromolecule	4
Organism	168
Unchecked	1
Non-molecular	7
Others	3
Subcellular	8

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT23991	Macromolecule	Lipopolysaccharide (LPS)	Bacteria	Activity	=	68.0	%	PMID[32698035]
NPT23991	Macromolecule	Lipopolysaccharide (LPS)	Bacteria	Flu intensity	=	10.4	%	PMID[36103802]
NPT23991	Macromolecule	Lipopolysaccharide (LPS)	Bacteria	Activity	n.a.	n.a.	n.a.	PMID[36103802]
NPT23991	Macromolecule	Lipopolysaccharide (LPS)	Bacteria	Flu intensity	=	18.3	%	PMID[36103802]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell line	RAW264.7	Mus musculus	Activity	=	25.44	%	PMID[32698035]
NPT113	Cell line	RAW264.7	Mus musculus	Activity	=	13.98	%	PMID[32698035]
NPT171	Cell line	MRC5	Homo sapiens	IC50	=	64000.0	nM	PMID[34342438]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	64.0	ug.mL-1	PMID[20385874]
NPT2897	Organism	Citrobacter freundii	Citrobacter freundii	MIC	=	64.0	ug.mL-1	PMID[20385874]
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	>	64.0	ug.mL-1	PMID[20385874]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	125.0	ug.mL-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	64.0	ug.mL-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	500.0	ug.mL-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	2000.0	ug.mL-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	250.0	ug.mL-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MBC	=	250.0	ug ml-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MBC	=	1000.0	ug ml-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MBC	>	2000.0	ug ml-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MBC	=	500.0	ug ml-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	0.125	ug.mL-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	12.0	ug.mL-1	PMID[20498319]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	66.0	ug.mL-1	PMID[18519732]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	15000.0	nM	PMID[19332669]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	25000.0	nM	PMID[19332669]
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	=	12500.0	nM	PMID[34342438]
NPT2909	Organism	Shigella flexneri	Shigella flexneri	MIC	=	12500.0	nM	PMID[34342438]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	58.0	uM	PMID[34342438]
NPT19061	Organism	Haemophilus ducreyi 35000HP	Haemophilus ducreyi 35000HP	Activity	=	16.0	%	PMID[17620373]
NPT19061	Organism	Haemophilus ducreyi 35000HP	Haemophilus ducreyi 35000HP	Activity	=	43.0	%	PMID[17620373]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	400.0	nM	PMID[19364656]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	8.0	ug.mL-1	PMID[20385874]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	32.0	ug.mL-1	PMID[20385874]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	MIC	=	500.0	ug.mL-1	PMID[20498319]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	MIC	=	2000.0	ug.mL-1	PMID[20498319]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	MBC	=	1000.0	ug ml-1	PMID[20498319]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	MBC	>	2000.0	ug ml-1	PMID[20498319]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	MIC	=	12.0	ug.mL-1	PMID[20498319]
NPT23195	Subcellular	Cell membrane	Bacteria	Activity	=	70.07	%	PMID[32698035]
NPT23195	Subcellular	Cell membrane	Bacteria	Activity	n.a.	n.a.	n.a.	PMID[36103802]
NPT23195	Subcellular	Cell membrane	Bacteria	Activity	n.a.	n.a.	n.a.	PMID[34342438]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	5.0	%	PMID[17620373]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	3.0	%	PMID[17620373]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	400.0	nM	PMID[19364656]
NPT1127	Organism	Porphyromonas gingivalis	Porphyromonas gingivalis	MIC	>	200.0	ug.mL-1	PMID[18086848]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	64.0	ug.mL-1	PMID[20385874]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	64.0	ug.mL-1	PMID[20385874]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32.0	ug.mL-1	PMID[20385874]
NPT4997	Organism	Klebsiella oxytoca	Klebsiella oxytoca	MIC	>	64.0	ug.mL-1	PMID[20385874]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	2500.0	nM	PMID[19029324]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	5000.0	nM	PMID[19029324]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2500.0	nM	PMID[19029324]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	7100.0	nM	PMID[23816372]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3600.0	nM	PMID[23816372]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	14200.0	nM	PMID[23816372]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	7100.0	nM	PMID[23816372]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	7100.0	nM	PMID[23816372]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1000.0	nM	PMID[26222779]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1000.0	nM	PMID[26222779]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	50000.0	nM	PMID[26819677]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	12500.0	nM	PMID[26819677]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	6250.0	nM	PMID[26819677]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	50.0	%	PMID[26819677]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC100	=	64.0	ug ml-1	PMID[27718471]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC100	=	32.0	ug ml-1	PMID[27718471]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	IC90	=	64.0	ug.mL-1	PMID[27718471]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC100	=	32.0	ug ml-1	PMID[27718471]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC100	=	32.0	ug ml-1	PMID[27718471]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	40.0	%	PMID[29133052]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	75.38	%	PMID[30475621]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8000.0	nM	PMID[31473417]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4000.0	nM	PMID[31473417]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	4000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	8000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	256000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	128000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	512000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	2000.0	nM	PMID[31473417]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64000.0	nM	PMID[31473417]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	256000.0	nM	PMID[31473417]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	FC	=	2.0	n.a.	PMID[31473417]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FC	=	2.0	n.a.	PMID[31473417]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	55.5	%	PMID[31473417]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC100	=	16.0	uM	PMID[32698035]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC100	=	8.0	uM	PMID[32698035]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC100	=	16.0	uM	PMID[32698035]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC100	=	8.0	uM	PMID[32698035]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC100	=	64.0	uM	PMID[32698035]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC100	=	256.0	uM	PMID[32698035]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC100	=	128.0	uM	PMID[32698035]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	32.0	ug.mL-1	PMID[36103802]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	256.0	ug.mL-1	PMID[36103802]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64.0	ug.mL-1	PMID[36103802]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FICI	=	0.75	n.a.	PMID[36103802]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBIC50	=	3.6	uM	PMID[36103802]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32.0	ug.mL-1	PMID[36103802]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBEC90	=	28.5	uM	PMID[36103802]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	FIC	=	0.5	n.a.	PMID[36103802]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBEC	=	28.5	uM	PMID[36103802]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	256.0	ug.mL-1	PMID[36103802]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	FICI	=	0.75	n.a.	PMID[36103802]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1560.0	nM	PMID[34342438]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	16.0	ug.mL-1	PMID[36103802]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	128.0	ug.mL-1	PMID[36103802]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBIC	>	7.0	uM	PMID[36103802]
NPT3699	Organism	Pseudomonas sp.	Pseudomonas sp.	MIC	=	1560.0	nM	PMID[34342438]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	FIC	=	0.25	n.a.	PMID[36103802]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	FICI	=	1.0	n.a.	PMID[36103802]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBIC90	>	7.0	uM	PMID[36103802]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	8.0	ug.mL-1	PMID[36103802]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	512.0	ug.mL-1	PMID[36103802]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBEC50	=	14.2	uM	PMID[36103802]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FICI	=	0.675	n.a.	PMID[36103802]
NPT4815	Organism	Neisseria meningitidis	Neisseria meningitidis	MIC	=	7.8	ug.mL-1	PMID[19884363]
NPT4815	Organism	Neisseria meningitidis	Neisseria meningitidis	MIC	=	1.98	ug.mL-1	PMID[19884363]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	32.0	ug.mL-1	PMID[20385874]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	8000.0	nM	PMID[31473417]
NPT2	Others	Unspecified	n.a.	MIC100	=	512.0	uM	PMID[32698035]
NPT2	Others	Unspecified	n.a.	MIC100	=	128.0	uM	PMID[32698035]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	6250.0	nM	PMID[34342438]

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 NPC489217 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	29094
0.1-0.2	19831
0.2-0.3	545
0.3-0.4	254
0.4-0.5	59
0.5-0.6	45
0.6-0.7	22
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	Natural Product ID
0.7407	Intermediate Similarity	NPC486507
0.7394	Intermediate Similarity	NPC484964
0.7301	Intermediate Similarity	NPC485115
0.7256	Intermediate Similarity	NPC477632
0.7256	Intermediate Similarity	NPC486505
0.7126	Intermediate Similarity	NPC484365
0.6988	Remote Similarity	NPC484963
0.6821	Remote Similarity	NPC484363
0.6772	Remote Similarity	NPC485116
0.6717	Remote Similarity	NPC480595
0.6685	Remote Similarity	NPC489215
0.6647	Remote Similarity	NPC485246
0.659	Remote Similarity	NPC485243
0.6543	Remote Similarity	NPC479131
0.6512	Remote Similarity	NPC485245
0.6464	Remote Similarity	NPC480440
0.6448	Remote Similarity	NPC489216
0.6416	Remote Similarity	NPC484078
0.6354	Remote Similarity	NPC479082
0.6265	Remote Similarity	NPC485114
0.6264	Remote Similarity	NPC482981
0.623	Remote Similarity	NPC486517
0.6082	Remote Similarity	NPC479083
0.6054	Remote Similarity	NPC486506
0.6054	Remote Similarity	NPC485247
0.6054	Remote Similarity	NPC486514
0.6033	Remote Similarity	NPC477635
0.6	Remote Similarity	NPC489511
0.5969	Remote Similarity	NPC329843
0.595	Remote Similarity	NPC480596
0.586	Remote Similarity	NPC489549
0.5838	Remote Similarity	NPC485113
0.5829	Remote Similarity	NPC481408
0.5805	Remote Similarity	NPC479136
0.5797	Remote Similarity	NPC480594
0.5787	Remote Similarity	NPC320968
0.5761	Remote Similarity	NPC479141
0.5729	Remote Similarity	NPC479128
0.5723	Remote Similarity	NPC484882
0.567	Remote Similarity	NPC477634
0.5636	Remote Similarity	NPC484875
0.5632	Remote Similarity	NPC485242
0.5619	Remote Similarity	NPC477633
0.5608	Remote Similarity	NPC486515
0.5604	Remote Similarity	NPC480533
0.559	Remote Similarity	NPC485124
0.5585	Remote Similarity	NPC484362
0.558	Remote Similarity	NPC484364
0.5537	Remote Similarity	NPC481409
0.5536	Remote Similarity	NPC479133
0.5528	Remote Similarity	NPC479140
0.5473	Remote Similarity	NPC489512
0.5367	Remote Similarity	NPC479130
0.5367	Remote Similarity	NPC479129
0.5346	Remote Similarity	NPC479123
0.528	Remote Similarity	NPC488437
0.528	Remote Similarity	NPC484348
0.5241	Remote Similarity	NPC479143
0.523	Remote Similarity	NPC479135
0.5217	Remote Similarity	NPC479121
0.5202	Remote Similarity	NPC329855
0.519	Remote Similarity	NPC61004
0.519	Remote Similarity	NPC479144
0.5185	Remote Similarity	NPC484880
0.5176	Remote Similarity	NPC485244
0.5172	Remote Similarity	NPC479132
0.5163	Remote Similarity	NPC486513
0.5153	Remote Similarity	NPC484877
0.5093	Remote Similarity	NPC478504
0.5051	Remote Similarity	NPC329847
0.5031	Remote Similarity	NPC484665
0.5026	Remote Similarity	NPC485125
0.5025	Remote Similarity	NPC484965

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC489217 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4247
0.1-0.2	4737
0.2-0.3	136
0.3-0.4	27
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