NPASS Compound

Natural Product: NPC478504

Natural Product ID	NPC478504
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	YSDQQAXHVYUZIW-QCIJIYAXSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	16134956
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

RDKit 2D 531536 0 0 0 0 0 0 0 0999 V2000 24.1282 -16.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5918 -14.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0553 -13.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5188 -11.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9823 -10.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4459 -8.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9094 -7.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3729 -6.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8364 -4.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3000 -3.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7635 -1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2270 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6905 1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1541 2.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6176 3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0811 5.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0774 6.4956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5409 7.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1144 8.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6878 8.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2612 9.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1465 8.3091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7199 8.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2933 9.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8667 9.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4401 10.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0136 10.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5870 11.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4723 10.0865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0457 10.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5092 11.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9727 13.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4362 14.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4325 15.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9035 15.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5821 9.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1149 8.8116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6514 7.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0780 6.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5046 6.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8164 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0 0 0 0 0 0 0 0 20.4078 13.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8714 15.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8344 13.3282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9491 14.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3757 13.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8023 13.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8392 15.2950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3065 15.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7700 17.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2335 18.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 19.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1606 21.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1569 22.4279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6278 21.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1966 16.5699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3113 17.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7379 17.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1645 16.6465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4763 15.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9029 14.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 13293 1 0 14294 1 0 14295 1 0 15296 1 0 15297 1 0 18298 1 6 19299 1 0 19300 1 0 20301 1 0 20302 1 0 23303 1 0 23304 1 0 24305 1 0 24306 1 0 25307 1 0 25308 1 0 26309 1 0 26310 1 0 27311 1 6 30312 1 1 31313 1 0 31314 1 0 32315 1 0 32316 1 0 35317 1 0 38318 1 6 39319 1 0 39320 1 0 41321 1 0 42322 1 0 43323 1 0 44324 1 0 45325 1 0 48326 1 1 49327 1 6 50328 1 0 50329 1 0 50330 1 0 51331 1 0 51332 1 0 52333 1 0 52334 1 0 52335 1 0 55336 1 6 56337 1 0 56338 1 0 56339 1 0 59340 1 6 60341 1 0 60342 1 0 62343 1 0 63344 1 0 65345 1 0 66346 1 0 67347 1 0 68348 1 0 72349 1 1 73350 1 0 73351 1 0 74352 1 0 75353 1 0 75354 1 0 75355 1 0 76356 1 0 76357 1 0 76358 1 0 79359 1 1 80360 1 0 81361 1 0 81362 1 0 81363 1 0 82364 1 0 82365 1 0 82366 1 0 85367 1 6 86368 1 0 86369 1 0 87370 1 0 87371 1 0 88372 1 0 88373 1 0 89374 1 0 91375 1 0 92376 1 0 92377 1 0 95378 1 0 95379 1 0 98380 1 1 99381 1 0 99382 1 0 100383 1 0 100384 1 0 101385 1 0 101386 1 0 102387 1 0 104388 1 0 105389 1 0 105390 1 0 108391 1 0 108392 1 0 111393 1 0 112394 1 0 113395 1 0 114396 1 0 115397 1 0 116398 1 0 117399 1 0 118400 1 0 119401 1 0 120402 1 0 121403 1 0 122404 1 0 125405 1 1 126406 1 0 126407 1 0 126408 1 0 129409 1 6 130410 1 0 130411 1 0 130412 1 0 133413 1 1 134414 1 0 134415 1 0 135416 1 0 135417 1 0 137418 1 0 138419 1 0 141420 1 0 141421 1 0 144422 1 1 145423 1 0 145424 1 0 146425 1 0 146426 1 0 149427 1 0 152428 1 6 153429 1 0 153430 1 0 154431 1 0 155432 1 0 155433 1 0 155434 1 0 156435 1 0 156436 1 0 156437 1 0 159438 1 1 160439 1 0 160440 1 0 162441 1 0 163442 1 0 165443 1 0 166444 1 0 167445 1 0 170446 1 6 171447 1 0 171448 1 0 172449 1 0 175450 1 1 176451 1 0 176452 1 0 177453 1 0 180454 1 6 181455 1 0 182456 1 0 182457 1 0 182458 1 0 183459 1 0 183460 1 0 183461 1 0 186462 1 1 187463 1 0 187464 1 0 190465 1 0 193466 1 6 194467 1 0 194468 1 0 195469 1 0 198470 1 1 199471 1 1 200472 1 0 200473 1 0 200474 1 0 201475 1 0 204476 1 6 205477 1 0 205478 1 0 207479 1 0 208480 1 0 209481 1 0 210482 1 0 211483 1 0 214484 1 1 215485 1 1 216486 1 0 216487 1 0 216488 1 0 217489 1 0 220490 1 0 220491 1 0 223492 1 1 224493 1 0 224494 1 0 225495 1 0 225496 1 0 228497 1 0 231498 1 6 232499 1 0 232500 1 0 232501 1 0 235502 1 1 236503 1 0 236504 1 0 238505 1 0 240506 1 0 241507 1 0 242508 1 0 242509 1 0 243510 1 0 244511 1 0 245512 1 0 246513 1 0 247514 1 0 248515 1 0 249516 1 0 250517 1 0 251518 1 0 252519 1 0 253520 1 0 254521 1 0 255522 1 0 256523 1 0 257524 1 0 258525 1 0 259526 1 0 260527 1 0 261528 1 0 262529 1 0 265530 1 0 266531 1 0 M END

Standard InCHIKey	YSDQQAXHVYUZIW-QCIJIYAXSA-N
Standard InCHI	InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238)94(12)191-152(247)114(58-63-127(174)222)194-131(226)82-185-151(246)113(61-66-134(230)231)198-155(250)117(71-89(3)4)202-156(251)119(75-102-54-56-105(221)57-55-102)205-162(257)124(85-216)208-164(259)126(87-218)209-166(261)139(92(9)10)213-161(256)123(78-136(234)235)206-163(258)125(86-217)210-169(264)142(99(17)220)215-160(255)121(74-101-46-35-32-36-47-101)207-168(263)141(98(16)219)211-132(227)83-186-150(245)112(60-65-133(228)229)197-145(240)96(14)190-147(242)107(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-126,138-142,183,216-221H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,222)(H,179,188)(H,180,223)(H,184,244)(H,185,246)(H,186,245)(H,187,243)(H,189,238)(H,190,242)(H,191,247)(H,192,262)(H,193,225)(H,194,226)(H,195,224)(H,196,239)(H,197,240)(H,198,250)(H,199,248)(H,200,260)(H,201,241)(H,202,251)(H,203,252)(H,204,249)(H,205,257)(H,206,258)(H,207,263)(H,208,259)(H,209,261)(H,210,264)(H,211,227)(H,212,253)(H,213,256)(H,214,254)(H,215,255)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,265,266)(H4,175,176,181)(H4,177,178,182)/t93-,94-,95-,96-,97-,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1
SMILES	CCCCCCCCCCCCCCCC(=N[C@@H](CCC(=NCCCC[C@@H](C(=N[C@@H](CCC(=O)O)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H](C)C(=N[C@@H](Cc1c[nH]c2ccccc12)C(=N[C@@H](CC(C)C)C(=N[C@@H](C(C)C)C(=N[C@@H](CCCNC(=N)N)C(=NCC(=N[C@@H](CCCNC(=N)N)C(=NCC(=O)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](C)N=C([C@H](C)N=C([C@H](CCC(=N)O)N=C(CN=C([C@H](CCC(=O)O)N=C([C@H](CC(C)C)N=C([C@H](Cc1ccc(cc1)O)N=C([C@H](CO)N=C([C@H](CO)N=C([C@H](C(C)C)N=C([C@H](CC(=O)O)N=C([C@H](CO)N=C([C@H]([C@@H](C)O)N=C([C@H](Cc1ccccc1)N=C([C@H]([C@@H](C)O)N=C(CN=C([C@H](CCC(=O)O)N=C([C@H](C)N=C([C@H](Cc1cnc[nH]1)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C(=O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	3748.95	Volume:	3705.648 ? Van der Waals volume.
Dense:	1.012	LogP:	3.159 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.068 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.07 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	132.0	Rigid Bonds:	74.0
TPSA:	1626.43 ? Topological Polar Surface Area.	H-Bond Acceptor:	94.0
H-Bond Donor:	58.0	Rings:	6.0
Heavy Atoms:	94.0

MedChem Properties

QED Drug-Likeness Score:	0.01	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.965	Fsp³:	0.593
MCE-18:	204.0 ? 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:	0.398 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.333 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.941 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.334	Promiscuous compounds:	0.228

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.242	MDCK Permeability:	-5.357
Pgp-inhibitor:	0.0	Pgp-substrate:	0.955
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):	0.999
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):	22.014%	Volume Distribution (VD):	-0.829
Fu:	65.057% ? 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:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	1.0	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):

-5.136

Half-life (T1/2):

10.945

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:	0.347	Rat Oral Acute Toxicity:	0.359
Maximum Recommended Daily Dose:	1.0	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:	0.0
BCF:	-2.154 ? 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:	2.751 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.682 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	2.247 ? 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
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	fruits	n.a.	n.a.	PMID[12467621]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	root	n.a.	PMID[16212233]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	root bark	n.a.	n.a.	PMID[23282106]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	Root Bark	n.a.	n.a.	PMID[26982999]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	fruits	n.a.	n.a.	PMID[9090870]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17823	Lycium chinense	Species	Solanaceae	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	28
EC50	9
IC50	3
Ratio IC50	1
Inhibition	8
Emax	6
Kd	1
Ki	2
Kdiss	1

Activity Type	# Activity
Individual protein	26
Organism	30
Protein complex	1
Single protein	1
Cell line	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.0093	nM	PMID[24308627]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	IC50	=	0.11	nM	PMID[26308095]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	IC50	=	4.78	nM	PMID[26308095]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Ratio IC50	=	43.0	n.a.	PMID[26308095]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.0085	nM	PMID[26308095]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.0657	nM	PMID[31471103]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Emax	=	120.0	%	PMID[35647711]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Kd	=	6270.0	nM	PMID[35358863]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Emax	=	96.0	%	PMID[35647711]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Emax	=	117.0	%	PMID[35647711]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.39	nM	PMID[35647711]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	34.0	nM	PMID[35647711]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	1.8	nM	PMID[35647711]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	17.0	nM	PMID[35647711]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Emax	=	94.0	%	PMID[35647711]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Ki	=	4.4	nM	PMID[35647711]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	0.95	nM	PMID[35647711]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	EC50	=	20.0	nM	PMID[35647711]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Emax	=	99.0	%	PMID[35647711]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Ki	=	6.3	nM	PMID[35647711]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Kdiss	=	1.14	10^-2/s	PMID[35358863]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	3.852	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	101.89	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	15.41	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-0.77	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT604	Individual protein	Serum albumin	Homo sapiens	Activity	=	99.0	%	PMID[23743288]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.0	%	DOI[10.6019/CHEMBL4495565]
NPT4121	Organism	Rhesus monkey	Macaca mulatta	Activity	=	1.7	%	PMID[35978682]
NPT4121	Organism	Rhesus monkey	Macaca mulatta	Activity	=	3.3	%	PMID[35978682]
NPT4121	Organism	Rhesus monkey	Macaca mulatta	Activity	=	1.0	%	PMID[35978682]
NPT4121	Organism	Rhesus monkey	Macaca mulatta	Activity	n.a.	n.a.	n.a.	PMID[35978682]
NPT4121	Organism	Rhesus monkey	Macaca mulatta	Activity	=	0.6	%	PMID[35978682]
NPT4121	Organism	Rhesus monkey	Macaca mulatta	Activity	=	32.0	%	PMID[35978682]
NPT4121	Organism	Rhesus monkey	Macaca mulatta	Activity	=	30.0	mg/dl	PMID[35978682]
NPT28633	Protein complex	MUS81-ECE1	Homo sapiens	IC50	=	1170.0	nM	PMID[37352577]
NPT23338	Cell line	MIN6	Mus musculus	Activity	=	19.1	%	PMID[26982999]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	72.6	%	PMID[34141087]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[35231829]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	9.8	%	PMID[35231829]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	19.0	%	WO-2020115500-A1
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	8.0	%	WO-2020115500-A1
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	6.0	%	PMID[23743288]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	1.12	%	PMID[23743288]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	2.0	Kg	PMID[23743288]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	1.1	%	PMID[23743288]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	2.7	Kg	PMID[23743288]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	1.3	%	PMID[23743288]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	425.34	pM	PMID[24308627]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	992.08	pM	PMID[24308627]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	8.3	mM	PMID[24308627]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	411.0	pmol/L	PMID[31471103]

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 NPC478504 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	33030
0.1-0.2	16039
0.2-0.3	570
0.3-0.4	136
0.4-0.5	56
0.5-0.6	26
0.6-0.7	0
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
0.8021	Intermediate Similarity	NPC479128
0.5779	Remote Similarity	NPC486513
0.5767	Remote Similarity	NPC477634
0.5739	Remote Similarity	NPC480594
0.5721	Remote Similarity	NPC477633
0.5687	Remote Similarity	NPC489511
0.5541	Remote Similarity	NPC486517
0.55	Remote Similarity	NPC479136
0.5442	Remote Similarity	NPC486506
0.5442	Remote Similarity	NPC485247
0.5442	Remote Similarity	NPC486514
0.5421	Remote Similarity	NPC477635
0.5417	Remote Similarity	NPC484882
0.5403	Remote Similarity	NPC479141
0.5378	Remote Similarity	NPC489512
0.5378	Remote Similarity	NPC480595
0.5365	Remote Similarity	NPC480533
0.5315	Remote Similarity	NPC329843
0.5307	Remote Similarity	NPC479082
0.5278	Remote Similarity	NPC486515
0.5204	Remote Similarity	NPC484347
0.5179	Remote Similarity	NPC479133
0.5167	Remote Similarity	NPC484963
0.5117	Remote Similarity	NPC484964
0.5106	Remote Similarity	NPC473317
0.5093	Remote Similarity	NPC489217
0.5087	Remote Similarity	NPC479083

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC478504 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4782
0.1-0.2	4243
0.2-0.3	103
0.3-0.4	19
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