NPASS Compound

Natural Product: NPC484078

Natural Product ID	NPC484078
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	IUXJOZOFQRGCGE-YKZDDKAVSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	56670408
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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11.8521 -2.6357 4.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2092 -5.1208 4.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5585 -5.5542 3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7434 -5.9503 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0503 -6.4747 3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4438 -5.0508 6.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1113 -4.4987 6.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4300 -6.6193 6.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3930 -3.9364 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -1.0770 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4877 -2.5048 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8209 -3.0727 -5.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1955 -4.8442 -4.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0180 -4.6008 -2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 -2.1328 -5.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1482 -2.7168 -5.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8803 -0.6782 -6.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 -0.3001 -6.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3496 0.5814 -4.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 1.1418 -4.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7141 -0.3539 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3.8187 10.6992 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2587 9.7877 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0024 12.3629 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3517 10.7629 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5306 11.4884 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4097 13.2870 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7074 12.4704 -3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4797 12.7898 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4710 8.5640 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3945 9.2054 -4.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8592 10.1910 -4.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9276 8.7643 -6.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9097 5.5961 -4.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3077 6.9226 -3.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2539 3.4710 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7423 3.1165 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9276 3.7163 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8667 5.6482 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8912 -0.3749 -2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9370 -0.8612 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8797 -2.7209 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2.9016 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -2.3536 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 1.2738 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 -6.7652 -4.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 -8.5090 -6.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0203 -8.0969 -5.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7151 -6.6051 -9.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -7.9800 -5.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 -8.6949 -8.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -9.3802 -7.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 -7.8808 -9.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 -8.4743 -6.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -6.1964 -6.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 -5.6715 -5.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -5.1494 -9.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 -8.7193 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -10.7953 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -10.8904 -2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 -11.4912 -4.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 -12.5487 -3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 -10.3356 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40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 3 44 46 1 0 39 47 1 0 47 48 2 3 48 49 1 0 49 50 1 0 50 51 2 3 51 52 1 0 52 53 1 0 53 54 1 0 54 55 2 3 54 56 1 0 52 57 1 0 57 58 2 3 58 59 1 0 59 60 1 0 60 61 2 3 61 62 1 0 62 63 1 0 63 64 1 0 64 65 2 0 65 66 1 0 66 67 2 0 67 68 1 0 68 69 2 0 67 70 1 0 62 71 1 0 71 72 2 3 72 73 1 0 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 0 79 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 2 3 87 88 1 0 88 89 1 0 89 90 2 3 90 91 1 0 91 92 1 0 91 93 1 0 93 94 2 3 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 100101 1 0 101102 2 0 101103 1 0 103104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 2 3 109110 1 0 110111 1 0 111112 1 0 112113 1 0 113114 1 0 114115 1 0 110116 1 0 116117 2 3 116118 1 0 108119 1 0 100120 1 0 120121 2 3 121122 1 0 122123 1 0 123124 1 0 123125 1 0 122126 1 0 126127 2 3 127128 1 0 128129 1 0 129130 2 3 130131 1 0 131132 1 0 132133 2 3 133134 1 0 134135 1 0 135136 1 0 136137 2 0 136138 1 0 134139 1 0 139140 2 3 140141 1 0 141142 1 0 142143 1 0 141144 1 0 144145 2 3 145146 1 0 146147 1 0 147148 2 3 148149 1 0 149150 1 0 150151 1 0 149152 1 0 152153 2 3 153154 1 0 154155 1 0 155156 2 3 156157 1 0 153158 1 0 148159 1 0 145160 1 0 140161 1 0 133162 1 0 130163 1 0 127164 1 0 121165 1 0 95166 1 0 166167 2 3 167168 1 0 168169 1 0 169170 1 0 169171 1 0 171172 1 0 168173 1 0 173174 2 3 173175 1 0 166176 1 0 93177 1 0 89178 1 0 86179 1 0 78180 1 0 180181 2 3 181182 1 0 182183 1 0 183184 1 0 184185 2 0 184186 1 0 182187 1 0 187188 2 3 188189 1 0 189190 1 0 190191 1 0 189192 1 0 192193 2 3 193194 1 0 194195 1 0 195196 1 0 196197 2 0 196198 1 0 194199 1 0 199200 2 3 200201 1 0 201202 1 0 202203 1 0 203204 1 0 204205 1 0 205206 1 0 206207 2 3 206208 1 0 201209 1 0 209210 2 3 210211 1 0 211212 1 0 212213 1 0 213214 1 0 214215 1 0 215216 1 0 216217 2 3 216218 1 0 211219 1 0 219220 2 3 220221 1 0 210222 1 0 200223 1 0 193224 1 0 188225 1 0 181226 1 0 71227 1 0 60228 1 0 57229 1 0 50230 1 0 47231 1 0 37232 1 0 29233 1 0 21234 1 0 13235 1 0 6236 1 0 117 5 1 0 220 31 1 0 174 36 1 0 69 64 1 0 156 73 1 0 85 81 1 0 107103 1 0 1237 1 0 1238 1 0 1239 1 0 2240 1 0 2241 1 0 3242 1 6 4243 1 0 4244 1 0 4245 1 0 5246 1 1 8247 1 1 9248 1 0 9249 1 0 10250 1 0 11251 1 0 11252 1 0 11253 1 0 12254 1 0 12255 1 0 12256 1 0 15257 1 1 16258 1 0 16259 1 0 17260 1 0 17261 1 0 18262 1 0 18263 1 0 19264 1 0 19265 1 0 20266 1 0 20267 1 0 23268 1 1 24269 1 0 24270 1 0 25271 1 0 25272 1 0 26273 1 0 26274 1 0 27275 1 0 27276 1 0 28277 1 0 28278 1 0 31279 1 6 32280 1 0 32281 1 0 35282 1 0 35283 1 0 36284 1 1 39285 1 1 40286 1 0 40287 1 0 41288 1 0 41289 1 0 42290 1 0 42291 1 0 43292 1 0 45293 1 0 46294 1 0 46295 1 0 49296 1 0 49297 1 0 52298 1 1 53299 1 0 53300 1 0 55301 1 0 56302 1 0 59303 1 0 59304 1 0 62305 1 1 63306 1 0 63307 1 0 65308 1 0 66309 1 0 68310 1 0 69311 1 0 70312 1 0 73313 1 6 74314 1 0 74315 1 0 77316 1 0 77317 1 0 78318 1 1 82319 1 0 82320 1 0 83321 1 0 83322 1 0 84323 1 0 84324 1 0 85325 1 1 88326 1 0 88327 1 0 91328 1 6 92329 1 0 92330 1 0 92331 1 0 95332 1 1 96333 1 0 96334 1 0 99335 1 0 99336 1 0 100337 1 6 104338 1 0 104339 1 0 105340 1 0 105341 1 0 106342 1 0 106343 1 0 107344 1 1 110345 1 1 111346 1 0 111347 1 0 112348 1 0 112349 1 0 113350 1 0 113351 1 0 114352 1 0 114353 1 0 115354 1 0 115355 1 0 118356 1 0 119357 1 0 122358 1 1 123359 1 0 124360 1 0 124361 1 0 124362 1 0 125363 1 0 125364 1 0 125365 1 0 128366 1 0 128367 1 0 131368 1 0 131369 1 0 134370 1 1 135371 1 0 135372 1 0 138373 1 0 141374 1 1 142375 1 0 142376 1 0 143377 1 0 146378 1 0 146379 1 0 149380 1 1 150381 1 0 150382 1 0 151383 1 0 154384 1 0 154385 1 0 157386 1 0 158387 1 0 159388 1 0 160389 1 0 161390 1 0 162391 1 0 163392 1 0 164393 1 0 165394 1 0 168395 1 6 169396 1 1 170397 1 0 170398 1 0 170399 1 0 171400 1 0 171401 1 0 172402 1 0 172403 1 0 172404 1 0 175405 1 0 176406 1 0 177407 1 0 178408 1 0 179409 1 0 182410 1 1 183411 1 0 183412 1 0 186413 1 0 189414 1 1 190415 1 0 190416 1 0 191417 1 0 194418 1 6 195419 1 0 195420 1 0 198421 1 0 201422 1 1 202423 1 0 202424 1 0 203425 1 0 203426 1 0 204427 1 0 204428 1 0 205429 1 0 207430 1 0 208431 1 0 208432 1 0 211433 1 1 212434 1 0 212435 1 0 213436 1 0 213437 1 0 214438 1 0 214439 1 0 215440 1 0 217441 1 0 218442 1 0 218443 1 0 221444 1 0 222445 1 0 223446 1 0 224447 1 0 225448 1 0 226449 1 0 227450 1 0 228451 1 0 229452 1 0 230453 1 0 231454 1 0 232455 1 0 233456 1 0 234457 1 0 235458 1 0 236459 1 0 M END

Standard InCHIKey	IUXJOZOFQRGCGE-YKZDDKAVSA-N
Standard InCHI	InChI=1S/C138H223N47O45S6/c1-10-67(7)107-132(227)173-78(43-65(3)4)120(215)167-73(23-12-15-35-139)115(210)165-74(24-13-16-36-140)118(213)177-88-60-232-233-61-89-127(222)164-72(26-18-38-149-136(143)144)110(205)154-52-99(194)161-80(45-95(142)190)111(206)155-53-98(193)160-79(44-70-31-33-71(189)34-32-70)121(216)176-87-59-231-235-63-91(179-123(218)83(48-105(202)203)172-125(220)86(58-188)174-122(217)82(47-104(200)201)171-117(212)77(28-20-40-151-138(147)148)166-116(211)76(168-126(88)221)27-19-39-150-137(145)146)134(229)184-41-21-29-93(184)129(224)158-51-97(192)159-69(9)109(204)175-90(128(223)183-108(68(8)11-2)133(228)178-89)62-234-236-64-92(135(230)185-42-22-30-94(185)130(225)169-75(119(214)182-107)25-14-17-37-141)180-131(226)106(66(5)6)181-102(197)50-152-96(191)49-153-112(207)81(46-103(198)199)170-124(219)85(57-187)163-101(196)54-156-113(208)84(56-186)162-100(195)55-157-114(87)209/h31-34,65-69,72-94,106-108,186-189H,10-30,35-64,139-141H2,1-9H3,(H2,142,190)(H,152,191)(H,153,207)(H,154,205)(H,155,206)(H,156,208)(H,157,209)(H,158,224)(H,159,192)(H,160,193)(H,161,194)(H,162,195)(H,163,196)(H,164,222)(H,165,210)(H,166,211)(H,167,215)(H,168,221)(H,169,225)(H,170,219)(H,171,212)(H,172,220)(H,173,227)(H,174,217)(H,175,204)(H,176,216)(H,177,213)(H,178,228)(H,179,218)(H,180,226)(H,181,197)(H,182,214)(H,183,223)(H,198,199)(H,200,201)(H,202,203)(H4,143,144,149)(H4,145,146,150)(H4,147,148,151)/t67-,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,106-,107-,108-/m0/s1
SMILES	CC[C@H](C)[C@H]1C(=N[C@@H](CC(C)C)C(=N[C@@H](CCCCN)C(=N[C@@H](CCCCN)C(=N[C@H]2CSSC[C@H]3C(=N[C@@H](CCCNC(=N)N)C(=NCC(=N[C@@H](CC(=N)O)C(=NCC(=N[C@@H](Cc4ccc(cc4)O)C(=N[C@H]4CSSC[C@@H](C(=O)N5CCC[C@H]5C(=NCC(=N[C@@H](C)C(=N[C@@H](CSSC[C@@H](C(=O)N5CCC[C@H]5C(=N[C@@H](CCCCN)C(=N1)O)O)N=C([C@H](C(C)C)N=C(CN=C(CN=C([C@H](CC(=O)O)N=C([C@H](CO)N=C(CN=C([C@H](CO)N=C(CN=C4O)O)O)O)O)O)O)O)O)C(=N[C@@H]([C@@H](C)CC)C(=N3)O)O)O)O)O)N=C([C@H](CC(=O)O)N=C([C@H](CO)N=C([C@H](CC(=O)O)N=C([C@H](CCCNC(=N)N)N=C([C@H](CCCNC(=N)N)N=C2O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	3450.49	Volume:	3242.965 ? Van der Waals volume.
Dense:	1.064	LogP:	-11.294 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-7.268 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-7.568 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	47.0	Rigid Bonds:	140.0
TPSA:	1584.16 ? Topological Polar Surface Area.	H-Bond Acceptor:	92.0
H-Bond Donor:	59.0	Rings:	7.0
Heavy Atoms:	98.0

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:	10.0	Fsp³:	0.659
MCE-18:	329.969 ? 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:	0.336 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.265 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.334 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.859	Promiscuous compounds:	0.221

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.068	MDCK Permeability:	-5.677
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:	0.998
Plasma Protein Binding (PPB):	-51.747%	Volume Distribution (VD):	-1.071
Fu:	300.062% ? 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:	0.883	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	1.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.936	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):

-5.675

Half-life (T1/2):

12.505

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:	0.999
Maximum Recommended Daily Dose:	0.009	Skin Sensitization:	1.0
Carcinogencity:	1.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.996
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.86	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.658 ? 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:	2.882 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.806 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.207 ? 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
NPO11257	Momordica dioica	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30673219]
NPO11257	Momordica dioica	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11257	Momordica dioica	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11257	Momordica dioica	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11257	Momordica dioica	Species	Cucurbitaceae	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	1
Ki	1

Activity Type	# Activity
Unchecked	1
Others	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
NPT28438	Unchecked	Unchecked	n.a.	Ki	=	129.0	nM	PMID[36383928]
NPT2	Others	Unspecified	n.a.	IC50	=	0.03	nM	PMID[20718473]

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 NPC484078 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	26624
0.1-0.2	22251
0.2-0.3	629
0.3-0.4	233
0.4-0.5	60
0.5-0.6	31
0.6-0.7	19
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8052	Intermediate Similarity	NPC485115
0.7771	Intermediate Similarity	NPC486505
0.7595	Intermediate Similarity	NPC486507
0.7547	Intermediate Similarity	NPC485246
0.7469	Intermediate Similarity	NPC484964
0.7438	Intermediate Similarity	NPC477632
0.7391	Intermediate Similarity	NPC485245
0.7301	Intermediate Similarity	NPC484365
0.7273	Intermediate Similarity	NPC485114
0.716	Intermediate Similarity	NPC484963
0.7152	Intermediate Similarity	NPC485243
0.6852	Remote Similarity	NPC481408
0.6648	Remote Similarity	NPC486506
0.6648	Remote Similarity	NPC485247
0.6648	Remote Similarity	NPC486514
0.6629	Remote Similarity	NPC477635
0.6599	Remote Similarity	NPC480595
0.6424	Remote Similarity	NPC481409
0.6416	Remote Similarity	NPC489217
0.64	Remote Similarity	NPC484363
0.6319	Remote Similarity	NPC489216
0.6312	Remote Similarity	NPC485116
0.6284	Remote Similarity	NPC489215
0.6257	Remote Similarity	NPC486515
0.6243	Remote Similarity	NPC489512
0.6183	Remote Similarity	NPC329843
0.6154	Remote Similarity	NPC480440
0.6127	Remote Similarity	NPC482981
0.6105	Remote Similarity	NPC486517
0.6056	Remote Similarity	NPC484362
0.5909	Remote Similarity	NPC489549
0.5897	Remote Similarity	NPC479082
0.5795	Remote Similarity	NPC479083
0.5714	Remote Similarity	NPC479141
0.5707	Remote Similarity	NPC477634
0.5654	Remote Similarity	NPC477633
0.5625	Remote Similarity	NPC486513
0.5618	Remote Similarity	NPC484364
0.5594	Remote Similarity	NPC480596
0.5581	Remote Similarity	NPC485242
0.5549	Remote Similarity	NPC329295
0.5529	Remote Similarity	NPC479131
0.5514	Remote Similarity	NPC486503
0.5488	Remote Similarity	NPC484875
0.5459	Remote Similarity	NPC485125
0.545	Remote Similarity	NPC484965
0.544	Remote Similarity	NPC485244
0.5395	Remote Similarity	NPC326349
0.5395	Remote Similarity	NPC323336
0.5342	Remote Similarity	NPC485124
0.528	Remote Similarity	NPC479140
0.5263	Remote Similarity	NPC480533
0.5243	Remote Similarity	NPC486508
0.5231	Remote Similarity	NPC329855
0.5169	Remote Similarity	NPC485113
0.5137	Remote Similarity	NPC320968
0.513	Remote Similarity	NPC489511
0.5118	Remote Similarity	NPC479872
0.5093	Remote Similarity	NPC480594
0.5093	Remote Similarity	NPC484877
0.5077	Remote Similarity	NPC329847

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC484078 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4595
0.1-0.2	4413
0.2-0.3	112
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