NPASS Compound

Natural Product: NPC176814

Natural Product ID	NPC176814
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Arctigenin
IUPAC Name	(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Synonyms	(-)-Arctigenin; Arctigenin
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL435734
PubChem CID	64981
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0001392] Lignans, neolignans and related compounds [CHEMONTID:0003686] Furanoid lignans [CHEMONTID:0001604] Tetrahydrofuran lignans [CHEMONTID:0003424] 9,9'-epoxylignans [CHEMONTID:0001613] Dibenzylbutyrolactone lignans

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 6.8300 0.9383 2.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3990 0.3779 1.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0612 0.0975 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 0.3722 2.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8202 0.1087 1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 -0.4379 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 -0.7462 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 0.4553 0.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7729 0.9002 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.0940 -2.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -0.6529 -1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 -1.5188 -2.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -0.0624 -0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1736 1.0582 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 0.4392 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7799 0.3111 -2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9778 -0.2597 -2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8553 -0.6980 -1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 -0.5908 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 -0.0180 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5115 -1.0506 0.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1831 -0.9141 2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0620 -1.2740 -1.8848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 -0.7150 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6178 -0.4451 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 -0.7207 -1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 -1.2822 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 1.8192 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7743 0.1775 3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8906 1.2572 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 0.8000 3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 0.3285 2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 -1.1043 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -1.6245 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 1.2658 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 1.9094 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 0.9842 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -0.7815 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 1.5333 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8785 1.8411 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 0.6483 -2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2091 -0.3543 -3.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 0.0923 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9328 -1.4654 2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1588 -1.3176 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1776 0.1778 2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8318 -1.3741 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 -1.1474 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 -1.6184 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 -2.1902 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 -0.6264 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 18 23 1 0 6 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 25 3 1 0 13 8 1 0 20 15 1 0 1 28 1 0 1 29 1 0 1 30 1 0 4 31 1 0 5 32 1 0 7 33 1 0 7 34 1 0 8 35 1 1 9 36 1 0 9 37 1 0 13 38 1 1 14 39 1 0 14 40 1 0 16 41 1 0 17 42 1 0 20 43 1 0 22 44 1 0 22 45 1 0 22 46 1 0 23 47 1 0 24 48 1 0 27 49 1 0 27 50 1 0 27 51 1 0 M END

Standard InCHIKey	NQWVSMVXKMHKTF-JKSUJKDBSA-N
Standard InCHI	InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
SMILES	COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc1OC

Calculated Properties

Physi-Chem Properties

Molecular Weight:	372.16	Volume:	380.389 ? Van der Waals volume.
Dense:	0.978	LogP:	2.043 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.199 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.237 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	7.0	Rigid Bonds:	18.0
TPSA:	74.22 ? Topological Polar Surface Area.	H-Bond Acceptor:	6.0
H-Bond Donor:	1.0	Rings:	3.0
Heavy Atoms:	6.0

MedChem Properties

QED Drug-Likeness Score:	0.753	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.048	Fsp³:	0.381
MCE-18:	57.724 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	1	PAINS Alert:	0
Colloidal aggregators:	0.196	Fluc inhibitor:	0.317 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.021 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.275 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.285	Promiscuous compounds:	0.311

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.022	MDCK Permeability:	-4.715
Pgp-inhibitor:	0.693	Pgp-substrate:	0.246
PAMPA:	0.024 ? 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):	0.029
20% Bioavailability (F20%):	0.858	30% Bioavailability (F30%):	0.741
50% Bioavailability (F50%):	0.902

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.871
Plasma Protein Binding (PPB):	95.756%	Volume Distribution (VD):	-0.365
Fu:	4.065% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.998
OATP1B3 inhibitor:	0.985	BCRP inhibitor:	0.193
BSEP inhibitor:	0.997

ADMET: Metabolism

CYP1A2-inhibitor:	0.104	CYP1A2-substrate:	0.82
CYP2C19-inhibitor:	1.0	CYP2C19-substrate:	0.998
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.998
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.907 ? 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):

5.071

Half-life (T1/2):

2.222

ADMET: Toxicity

hERG Blockers:	0.162	hERG Blockers (10um):	0.611
Human Hepatotoxicity (H-HT):	0.942	Drug-induced Liver Injury (DILI):	0.95
AMES Toxicity:	0.811	Rat Oral Acute Toxicity:	0.27
Maximum Recommended Daily Dose:	0.523	Skin Sensitization:	0.904
Carcinogencity:	0.724	Eye Corrosion:	0.012
Eye Irritation:	0.939	Respiratory Toxicity:	0.336
Drug-induced Neurotoxicity:	0.785	Ototoxicity:	0.599
Hematotoxicity:	0.618	Drug-induced Nephrotoxicity:	0.887
Genotoxicity:	0.978	RPMI-8226 Immunitoxicity:	0.214
A549 Cytotoxicity:	0.367	Hek293 Cytotoxicity:	0.533
BCF:	1.167 ? 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:	3.871 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.067 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.593 ? 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
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1246/bcsj.30.618]
NPO40017	Ancistrocladus ealaensis	Species	Ancistrocladaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11087584]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	seed	n.a.	PMID[11540412]
NPO1766	Hymenaea courbaril	Species	Fabaceae	Eukaryota	n.a.	Suriname rain forest	n.a.	PMID[11809056]
NPO12713	Brachylaena ramiflora	Species	Asteraceae	Eukaryota	twigs	Madagascar rainforest	n.a.	PMID[12193040]
NPO13045	Kielmeyera albopunctata	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12762797]
NPO683	Rosa canina	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12880322]
NPO19805	Forsythia viridissima	Species	Oleaceae	Eukaryota	n.a.	flower	n.a.	PMID[15481244]
NPO3837	Wikstroemia indica	Species	Thymelaeaceae	Eukaryota	n.a.	root	n.a.	PMID[15635251]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17156960]
NPO27600	Boesenbergia pandurata	Species	Zingiberaceae	Eukaryota	rhizomes	Pindaya Township, Shan State, Myanmar	2004-NOV	PMID[17896818]
NPO6779	Sutherlandia frutescens	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18808182]
NPO12339	Daphne feddei	Species	Thymelaeaceae	Eukaryota	stem bark	Kunming, Yunnan Province, China	n.a.	PMID[18986199]
NPO3837	Wikstroemia indica	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19299148]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	flower	n.a.	PMID[21916433]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	fruit	n.a.	PMID[22396124]
NPO24241	Taiwania cryptomerioides	Species	Cupressaceae	Eukaryota	n.a.	twig	n.a.	PMID[22474975]
NPO32880	uvaria dac	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22676269]
NPO32880	uvaria dac	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23092429]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23501116]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[23558238]
NPO5985	Klebsiella pneumoniae	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24572278]
NPO3837	Wikstroemia indica	Species	Thymelaeaceae	Eukaryota	n.a.	root	n.a.	PMID[24660446]
NPO7267	Glycosmis chlorosperma	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24798019]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26422318]
NPO6381	Dendrobium crepidatum	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26710212]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27228307]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27466882]
NPO27600	Boesenbergia pandurata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27508308]
NPO27600	Boesenbergia pandurata	Species	Zingiberaceae	Eukaryota	Rhizomes	n.a.	n.a.	PMID[28099006]
NPO40018	Ancistrocladus ileboensis	Species	Ancistrocladaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28121440]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[28218000]
NPO41067	Trigona minor	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	PMID[28783356]
NPO40018	Ancistrocladus ileboensis	Species	Ancistrocladaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29043798]
NPO40017	Ancistrocladus ealaensis	Species	Ancistrocladaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29560715]
NPO19805	Forsythia viridissima	Species	Oleaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30676026]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	Roots	n.a.	n.a.	PMID[31150241]
NPO24241	Taiwania cryptomerioides	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31347365]
NPO40017	Ancistrocladus ealaensis	Species	Ancistrocladaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31630523]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31860304]
NPO40130	Ferula hezarlalehzarica	Species	Apiaceae	Eukaryota	Roots	n.a.	n.a.	PMID[32163286]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32223193]
NPO18636	Cupressus macrocarpa	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32223924]
NPO40056	Callistemon citrinus	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32573227]
NPO40056	Callistemon citrinus	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34028046]
NPO10398	Myrica gale	Species	Myricaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36903911]
NPO40056	Callistemon citrinus	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37728015]
NPO8340	Stachys sylvatica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38769997]
NPO3837	Wikstroemia indica	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[501363]
NPO3837	Wikstroemia indica	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7320737]
NPO24241	Taiwania cryptomerioides	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9014350]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5039	Cryptomonas ovata	Species	Cryptomonadaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO683	Rosa canina	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27600	Boesenbergia pandurata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40017	Ancistrocladus ealaensis	Species	Ancistrocladaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7267	Glycosmis chlorosperma	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12339	Daphne feddei	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8175	Acacia kempeana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16865.1	Prunus serrulata var. spontanea	Varieties	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28466	Torreya nucifera	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13014	Ipomoea cairica	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12235	Trachelospermum jasminoides	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10398	Myrica gale	Species	Myricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3837	Wikstroemia indica	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18636	Cupressus macrocarpa	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5235	Laburnum watereri	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24241	Taiwania cryptomerioides	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19805	Forsythia viridissima	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO850	Metatrichia vesparium	Species	Trichiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3935	Asplenium septentrionale	Species	Aspleniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8340	Stachys sylvatica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2366	Diospyros buxifolia	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7812	Alhagi persarum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1766	Hymenaea courbaril	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6979	Baillonella toxisperma	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26016	Spheciospongia vagabunda	Species	Spirastrellidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19459	Dictyota kunthii	Species	Dictyotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5985	Klebsiella pneumoniae	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO32880	uvaria dac	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40056	Callistemon citrinus	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13014	Ipomoea cairica	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24241	Taiwania cryptomerioides	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12235	Trachelospermum jasminoides	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3837	Wikstroemia indica	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO683	Rosa canina	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14834	Trachelospermum asiaticum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19805	Forsythia viridissima	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4271	Dendrobium thyrsiflorum	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO13014	Ipomoea cairica	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3837	Wikstroemia indica	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8340	Stachys sylvatica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7267	Glycosmis chlorosperma	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24241	Taiwania cryptomerioides	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4271	Dendrobium thyrsiflorum	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12235	Trachelospermum jasminoides	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19805	Forsythia viridissima	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10398	Myrica gale	Species	Myricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO683	Rosa canina	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18636	Cupressus macrocarpa	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14834	Trachelospermum asiaticum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO30739	Forsythia suspense	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24241	Taiwania cryptomerioides	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3837	Wikstroemia indica	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO683	Rosa canina	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12235	Trachelospermum jasminoides	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13014	Ipomoea cairica	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4271	Dendrobium thyrsiflorum	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10398	Myrica gale	Species	Myricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO19805	Forsythia viridissima	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12235	Trachelospermum jasminoides	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16865.1	Prunus serrulata var. spontanea	Varieties	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14834	Trachelospermum asiaticum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7812	Alhagi persarum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27600	Boesenbergia pandurata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12235	Trachelospermum jasminoides	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8175	Acacia kempeana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12713	Brachylaena ramiflora	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2525	Castanopsis cuspidata	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10398	Myrica gale	Species	Myricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8476	Teucrium lanigerum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19459	Dictyota kunthii	Species	Dictyotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6381	Dendrobium crepidatum	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13014	Ipomoea cairica	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16865.1	Prunus serrulata var. spontanea	Varieties	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5039	Cryptomonas ovata	Species	Cryptomonadaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4271	Dendrobium thyrsiflorum	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18636	Cupressus macrocarpa	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5235	Laburnum watereri	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6979	Baillonella toxisperma	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4644	Pteris pacifica	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4096	Acanthias vulgaris	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO12339	Daphne feddei	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3672	Montanoa guatemalensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1766	Hymenaea courbaril	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26016	Spheciospongia vagabunda	Species	Spirastrellidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO720	Badilloa salicina	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO6779	Sutherlandia frutescens	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2011	Decaisnea fargesii	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6858	Achillea tuzsonii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8312	Polygonatum stenophyllum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25196	Nuxia oppositifolia	Species	Stilbaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5985	Klebsiella pneumoniae	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO2366	Diospyros buxifolia	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14834	Trachelospermum asiaticum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO850	Metatrichia vesparium	Species	Trichiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2218	Aframomum sulcatum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6760	Saussurea conica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO683	Rosa canina	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8340	Stachys sylvatica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3944	Senecio variabilis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10799	Espeletia moritziana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7601	Centaurea cana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28466	Torreya nucifera	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22995	Oophaga histrionica	Species	Dendrobatidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26373.1	Microbispora rosea subsp. aerata	Subspecies	Streptosporangiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO11869	Vernonia leopoldi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7267	Glycosmis chlorosperma	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13045	Kielmeyera albopunctata	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24241	Taiwania cryptomerioides	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3935	Asplenium septentrionale	Species	Aspleniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5136	Colliguaja salicifolia	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3837	Wikstroemia indica	Species	Thymelaeaceae	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
NPO10449	Arctium lappa	Other (raw)	Seed	16.66	16.66	16.66	mg/100g	Database [DUKE]
NPO24778	Sesamum orientale	Dried Or Powder	n.a.	0.018999999	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]

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
Inhibition	15
IC50	14
Potency	9
AC50	4
Thermal melting change	59
Ratio CC50/IC50	1
PC100	1
CD100	2
Activity	18
EC50	3
MIC	2
PC50	36
FC	2
IC50 relative	1
CC50	1
Cytotoxicity	2
Survival	1
mortality	1

Activity Type	# Activity
Individual protein	73
Cell line	66
Single protein	4
Organism	15
Unchecked	1
Others	5
Non-molecular	8

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT12	Individual protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	<	5.0	%	PMID[8568830]
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	Potency	=	2.5	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	AC50	=	15848.93	nM	PubChem BioAssay data set
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	AC50	=	2.512	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	15848.93	nM	PubChem BioAssay data set
NPT208	Individual protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	31622.78	nM	PubChem BioAssay data set
NPT1671	Individual protein	AMP-activated protein kinase, alpha-2 subunit	Homo sapiens	Thermal melting change	=	-0.9	degrees C	PMID[18077363]
NPT1672	Individual protein	CaM kinase I delta	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[18077363]
NPT1673	Individual protein	CaM kinase I gamma	Homo sapiens	Thermal melting change	=	-0.3	degrees C	PMID[18077363]
NPT1674	Individual protein	CaM kinase II alpha	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[18077363]
NPT1630	Individual protein	CaM kinase II beta	Homo sapiens	Thermal melting change	=	0.6	degrees C	PMID[18077363]
NPT1675	Individual protein	CaM kinase II delta	Homo sapiens	Thermal melting change	=	0.2	degrees C	PMID[18077363]
NPT1676	Individual protein	CaM kinase II gamma	Homo sapiens	Thermal melting change	=	0.3	degrees C	PMID[18077363]
NPT1677	Individual protein	CaM kinase IV	Homo sapiens	Thermal melting change	=	-0.5	degrees C	PMID[18077363]
NPT1678	Individual protein	CaM-kinase kinase beta	Homo sapiens	Thermal melting change	=	-0.9	degrees C	PMID[18077363]
NPT1371	Individual protein	Cyclin-dependent kinase 2	Homo sapiens	Thermal melting change	=	0.6	degrees C	PMID[18077363]
NPT1571	Individual protein	Cyclin-dependent kinase 6	Homo sapiens	Thermal melting change	=	0.4	degrees C	PMID[18077363]
NPT1679	Individual protein	Cyclin-dependent kinase-like 1	Homo sapiens	Thermal melting change	=	-0.1	degrees C	PMID[18077363]
NPT1680	Individual protein	Serine/threonine-protein kinase Chk2	Homo sapiens	Thermal melting change	=	-0.3	degrees C	PMID[18077363]
NPT1682	Individual protein	Dual specificity protein kinase CLK2	Homo sapiens	Thermal melting change	=	-0.1	degrees C	PMID[18077363]
NPT1683	Individual protein	Dual specificity protein kinase CLK3	Homo sapiens	Thermal melting change	=	0.0	degrees C	PMID[18077363]
NPT1684	Individual protein	Casein kinase I gamma 1	Homo sapiens	Thermal melting change	=	0.0	degrees C	PMID[18077363]
NPT1685	Individual protein	Casein kinase I gamma 2	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[18077363]
NPT1686	Individual protein	Casein kinase I isoform gamma-3	Homo sapiens	Thermal melting change	=	0.2	degrees C	PMID[18077363]
NPT1687	Individual protein	Death-associated protein kinase 3	Homo sapiens	Thermal melting change	=	-0.3	degrees C	PMID[18077363]
NPT1688	Individual protein	Myotonin-protein kinase	Homo sapiens	Thermal melting change	=	1.4	degrees C	PMID[18077363]
NPT1689	Individual protein	Tyrosine-protein kinase JAK1	Homo sapiens	Thermal melting change	=	-0.1	degrees C	PMID[18077363]
NPT1690	Individual protein	Dual specificity mitogen-activated protein kinase kinase 2	Homo sapiens	Thermal melting change	=	0.0	degrees C	PMID[18077363]
NPT1691	Individual protein	Dual specificity mitogen-activated protein kinase kinase 6	Homo sapiens	Thermal melting change	=	0.3	degrees C	PMID[18077363]
NPT1431	Individual protein	Mitogen-activated protein kinase kinase kinase 5	Homo sapiens	Thermal melting change	=	0.2	degrees C	PMID[18077363]
NPT1616	Individual protein	MAP kinase p38 beta	Homo sapiens	Thermal melting change	=	-0.2	degrees C	PMID[18077363]
NPT281	Individual protein	MAP kinase ERK1	Homo sapiens	Thermal melting change	=	-0.4	degrees C	PMID[18077363]
NPT1692	Individual protein	Mitogen-activated protein kinase 6	Homo sapiens	Thermal melting change	=	0.2	degrees C	PMID[18077363]
NPT1693	Individual protein	Serine/threonine-protein kinase MST4	Homo sapiens	Thermal melting change	=	-0.3	degrees C	PMID[18077363]
NPT1658	Individual protein	Serine/threonine-protein kinase NEK2	Homo sapiens	Thermal melting change	=	1.1	degrees C	PMID[18077363]
NPT1657	Individual protein	Serine/threonine-protein kinase NEK6	Homo sapiens	Thermal melting change	=	-0.7	degrees C	PMID[18077363]
NPT1694	Individual protein	Serine/threonine-protein kinase OSR1	Homo sapiens	Thermal melting change	=	-0.1	degrees C	PMID[18077363]
NPT1695	Individual protein	Serine/threonine-protein kinase PAK 4	Homo sapiens	Thermal melting change	=	0.8	degrees C	PMID[18077363]
NPT1696	Individual protein	Serine/threonine-protein kinase PAK7	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[18077363]
NPT1697	Individual protein	Serine/threonine-protein kinase PAK6	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[18077363]
NPT1698	Individual protein	Serine/threonine-protein kinase PCTAIRE-1	Homo sapiens	Thermal melting change	=	-0.1	degrees C	PMID[18077363]
NPT1699	Individual protein	3-phosphoinositide dependent protein kinase-1	Homo sapiens	Thermal melting change	=	0.0	degrees C	PMID[18077363]
NPT1265	Individual protein	Serine/threonine-protein kinase PIM1	Homo sapiens	Thermal melting change	=	-0.3	degrees C	PMID[18077363]
NPT1700	Individual protein	Serine/threonine-protein kinase PIM2	Homo sapiens	Thermal melting change	=	0.0	degrees C	PMID[18077363]
NPT1701	Individual protein	Serine/threonine-protein kinase PIM3	Homo sapiens	Thermal melting change	=	0.6	degrees C	PMID[18077363]
NPT1702	Individual protein	Serine/threonine-protein kinase PLK4	Homo sapiens	Thermal melting change	=	0.0	degrees C	PMID[18077363]
NPT1703	Individual protein	cAMP-dependent protein kinase alpha-catalytic subunit	Homo sapiens	Thermal melting change	=	0.2	degrees C	PMID[18077363]
NPT1704	Individual protein	Serine/threonine-protein kinase RIO2	Homo sapiens	Thermal melting change	=	-0.2	degrees C	PMID[18077363]
NPT1705	Individual protein	Ribosomal protein S6 kinase alpha 3	Homo sapiens	Thermal melting change	=	-0.2	degrees C	PMID[18077363]
NPT1705	Individual protein	Ribosomal protein S6 kinase alpha 3	Homo sapiens	Thermal melting change	=	-0.1	degrees C	PMID[18077363]
NPT1706	Individual protein	Serine/threonine-protein kinase 2	Homo sapiens	Thermal melting change	=	-0.5	degrees C	PMID[18077363]
NPT1707	Individual protein	Serine/threonine-protein kinase 10	Homo sapiens	Thermal melting change	=	0.7	degrees C	PMID[18077363]
NPT1708	Individual protein	Serine/threonine-protein kinase 16	Homo sapiens	Thermal melting change	=	0.0	degrees C	PMID[18077363]
NPT1709	Individual protein	Serine/threonine-protein kinase 17A	Homo sapiens	Thermal melting change	=	1.4	degrees C	PMID[18077363]
NPT1710	Individual protein	Serine/threonine-protein kinase 38	Homo sapiens	Thermal melting change	=	0.5	degrees C	PMID[18077363]
NPT1693	Individual protein	Serine/threonine-protein kinase MST4	Homo sapiens	Thermal melting change	=	0.2	degrees C	PMID[18077363]
NPT1711	Individual protein	Serine/threonine-protein kinase MST1	Homo sapiens	Thermal melting change	=	0.8	degrees C	PMID[18077363]
NPT1712	Individual protein	TRAF2- and NCK-interacting kinase	Homo sapiens	Thermal melting change	=	-0.2	degrees C	PMID[18077363]
NPT1713	Individual protein	PDZ-binding kinase	Homo sapiens	Thermal melting change	=	-0.7	degrees C	PMID[18077363]
NPT1715	Individual protein	Serine/threonine-protein kinase VRK2	Homo sapiens	Thermal melting change	=	0.5	degrees C	PMID[18077363]
NPT1717	Individual protein	Serine/threonine-protein kinase 25	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[18077363]
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	1122.0	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT22961	Single protein	Inactive serine/threonine-protein kinase VRK3	Homo sapiens	Thermal melting change	=	0.4	degrees C	PMID[18077363]
NPT491	Individual protein	Dual specificity mitogen-activated protein kinase kinase 1	Homo sapiens	IC50	=	1.0	nM	PMID[18077363]
NPT831	Individual protein	Serine/threonine-protein kinase PLK1	Homo sapiens	Thermal melting change	=	0.1	degrees C	PMID[18077363]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	13.38	%	DOI[10.6019/CHEMBL4495564]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	2.974	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-1.36	%	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	=	-24.98	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	Thermal melting change	=	-0.2	degrees C	PMID[18077363]
NPT22960	Single protein	Serine/threonine-protein kinase VRK1	Homo sapiens	Thermal melting change	=	0.7	degrees C	PMID[18077363]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT461	Cell line	PANC-1	Homo sapiens	PC100	=	1.0	uM	PMID[17896818]
NPT461	Cell line	PANC-1	Homo sapiens	CD100	=	1.0	uM	PMID[19572611]
NPT113	Cell line	RAW264.7	Mus musculus	IC50	=	10.0	nM	PMID[18077363]
NPT461	Cell line	PANC-1	Homo sapiens	PC50	=	0.4	uM	PMID[19572611]
NPT113	Cell line	RAW264.7	Mus musculus	IC50	=	260000.0	nM	PMID[18986199]
NPT461	Cell line	PANC-1	Homo sapiens	PC50	=	1.7	uM	PMID[22676269]
NPT2107	Cell line	PSN1	Homo sapiens	PC50	=	1.9	uM	PMID[22676269]
NPT783	Cell line	MIA PaCa-2	Homo sapiens	PC50	=	0.67	uM	PMID[22676269]
NPT461	Cell line	PANC-1	Homo sapiens	PC50	=	1.0	uM	PMID[23092429]
NPT461	Cell line	PANC-1	Homo sapiens	PC50	=	0.8	uM	PMID[32057581]
NPT81	Cell line	A549	Homo sapiens	IC50	=	6570.0	nM	PMID[25571795]
NPT81	Cell line	A549	Homo sapiens	IC50	>	50000.0	nM	PMID[25571795]
NPT839	Cell line	L6	Rattus norvegicus	FC	=	1.75	n.a.	PMID[25941553]
NPT461	Cell line	PANC-1	Homo sapiens	PC50	=	0.83	uM	PMID[29043798]
NPT461	Cell line	PANC-1	Homo sapiens	PC50	=	0.5	uM	PMID[28947153]
NPT783	Cell line	MIA PaCa-2	Homo sapiens	PC50	=	1.9	uM	PMID[30070833]
NPT2309	Cell line	CAPAN-1	Homo sapiens	PC50	=	1.2	uM	PMID[28947153]
NPT2107	Cell line	PSN1	Homo sapiens	PC50	=	0.7	uM	PMID[28947153]
NPT116	Cell line	HL-60	Homo sapiens	EC50	=	12000.0	nM	PMID[28754364]
NPT165	Cell line	HeLa	Homo sapiens	EC50	>	100000.0	nM	PMID[28754364]
NPT461	Cell line	PANC-1	Homo sapiens	PC50	=	0.7	uM	PMID[32631550]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	572700.0	nM	PMID[30237124]
NPT461	Cell line	PANC-1	Homo sapiens	Inhibition	=	79.1	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	Inhibition	=	66.8	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	IC50	=	2200.0	nM	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	=	8.66	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	=	1.43	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	=	83.08	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	=	6.84	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	=	4.13	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	=	1.03	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	=	89.2	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	=	5.64	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	=	2.23	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	=	1.06	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	=	90.44	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	=	6.29	%	PMID[30878830]
NPT461	Cell line	PANC-1	Homo sapiens	PC50	=	0.9	uM	PMID[32163286]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	2.8	ug.mL-1	PMID[32223924]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	1.1	ug.mL-1	PMID[32223924]
NPT81	Cell line	A549	Homo sapiens	IC50	=	0.8	ug.mL-1	PMID[32223924]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	13000.0	nM	PMID[32359854]
NPT461	Cell line	PANC-1	Homo sapiens	PC50	=	0.7	uM	PMID[34008971]
NPT783	Cell line	MIA PaCa-2	Homo sapiens	PC50	=	0.7	uM	PMID[35395369]
NPT2107	Cell line	PSN1	Homo sapiens	PC50	=	0.7	uM	PMID[33753259]
NPT461	Cell line	PANC-1	Homo sapiens	PC50	=	0.7	uM	PMID[33753259]
NPT839	Cell line	L6	Rattus norvegicus	Activity	=	146.0	%	PMID[34772527]
NPT65	Cell line	HepG2	Homo sapiens	IC50 relative	=	2600.0	nM	ECBD screening data for assay EOS300108
NPT839	Cell line	L6	Rattus norvegicus	Activity	=	23.5	pmol/uL	PMID[34772527]
NPT783	Cell line	MIA PaCa-2	Homo sapiens	PC50	=	1.9	uM	PMID[33753259]
NPT171	Cell line	MRC5	Homo sapiens	CC50	=	76000.0	nM	PMID[17239594]
NPT461	Cell line	PANC-1	Homo sapiens	Cytotoxicity	=	1.0	uM	PMID[18725180]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	Activity	=	60.0	%	PMID[9834179]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.61	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.46	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.06	%	DOI[10.6019/CHEMBL4495565]
NPT28438	Unchecked	Unchecked	n.a.	PC50	=	0.8	uM	PMID[33753259]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	PC50	=	1.5	uM	PMID[22676269]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	PC50	=	0.5	uM	PMID[24216090]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	PC50	=	0.85	uM	PMID[24380769]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	PC50	=	1.27	uM	PMID[27117432]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Inhibition	<	50.0	%	PMID[27117432]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	856.8	mm3	PMID[27117432]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	FC	=	2.2	n.a.	PMID[27117432]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	PC50	=	0.8	uM	PMID[27466882]
NPT1750	Organism	Human herpesvirus 5	Human herpesvirus 5	IC50	=	2100.0	nM	PMID[17239594]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	420.0	nM	PMID[9834179]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	36.0	n.a.	PMID[17239594]
NPT2	Others	Unspecified	n.a.	MIC	=	69000.0	nM	PMID[9834179]
NPT2	Others	Unspecified	n.a.	MIC	=	57000.0	nM	PMID[9834179]
NPT2	Others	Unspecified	n.a.	Potency	=	1778.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1122.0	nM	PubChem BioAssay data set
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	IC50	=	586400.0	nM	PMID[30237124]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	Inhibition	=	75.9	%	PMID[30237124]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	Activity	=	18.4	%	PMID[30237124]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	IC50	=	586400.0	nM	PMID[38107170]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	Survival	=	16.0	%	PMID[30237124]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	mortality	=	10.0	day	PMID[30237124]

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 NPC176814 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	19710
0.1-0.2	25474
0.2-0.3	3902
0.3-0.4	586
0.4-0.5	101
0.5-0.6	41
0.6-0.7	25
0.7-0.8	0
0.8-0.85	7
0.85-0.9	2
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC300776
1.0	High Similarity	NPC4982
1.0	High Similarity	NPC606629
0.8776	High Similarity	NPC68779
0.8776	High Similarity	NPC108598
0.8491	Intermediate Similarity	NPC106920
0.8491	Intermediate Similarity	NPC15811
0.8448	Intermediate Similarity	NPC478703
0.8448	Intermediate Similarity	NPC478704
0.8393	Intermediate Similarity	NPC282291
0.8393	Intermediate Similarity	NPC166137
0.8113	Intermediate Similarity	NPC273657
0.7818	Intermediate Similarity	NPC5310
0.7755	Intermediate Similarity	NPC223807
0.7627	Intermediate Similarity	NPC216223
0.717	Intermediate Similarity	NPC211386
0.6957	Remote Similarity	NPC299706
0.6957	Remote Similarity	NPC115466
0.6957	Remote Similarity	NPC61604
0.6833	Remote Similarity	NPC145569
0.6825	Remote Similarity	NPC478705
0.6786	Remote Similarity	NPC205915
0.6452	Remote Similarity	NPC487679
0.6452	Remote Similarity	NPC487678
0.6441	Remote Similarity	NPC102908
0.6429	Remote Similarity	NPC487680
0.6415	Remote Similarity	NPC227217
0.6415	Remote Similarity	NPC117780
0.629	Remote Similarity	NPC31751
0.623	Remote Similarity	NPC100675
0.623	Remote Similarity	NPC601691
0.6182	Remote Similarity	NPC607444
0.6071	Remote Similarity	NPC110958
0.6071	Remote Similarity	NPC19890
0.6066	Remote Similarity	NPC110699
0.6066	Remote Similarity	NPC106055
0.6038	Remote Similarity	NPC31344
0.6038	Remote Similarity	NPC317769
0.6038	Remote Similarity	NPC72796
0.6	Remote Similarity	NPC176586
0.6	Remote Similarity	NPC210354
0.5968	Remote Similarity	NPC293757
0.5968	Remote Similarity	NPC668
0.5902	Remote Similarity	NPC191158
0.5902	Remote Similarity	NPC177644
0.5873	Remote Similarity	NPC485282
0.5873	Remote Similarity	NPC485283
0.5873	Remote Similarity	NPC485281
0.5811	Remote Similarity	NPC245615
0.5797	Remote Similarity	NPC158635
0.5797	Remote Similarity	NPC229882
0.5714	Remote Similarity	NPC606339
0.5692	Remote Similarity	NPC64201
0.5625	Remote Similarity	NPC610284
0.5606	Remote Similarity	NPC169973
0.5522	Remote Similarity	NPC120852
0.5522	Remote Similarity	NPC174512
0.5424	Remote Similarity	NPC92693
0.541	Remote Similarity	NPC275950
0.5385	Remote Similarity	NPC81067
0.5385	Remote Similarity	NPC67247
0.5385	Remote Similarity	NPC602945
0.5373	Remote Similarity	NPC608199
0.5333	Remote Similarity	NPC274356
0.5333	Remote Similarity	NPC173308
0.5333	Remote Similarity	NPC181079
0.5333	Remote Similarity	NPC40237
0.5333	Remote Similarity	NPC101748
0.5323	Remote Similarity	NPC253481
0.5323	Remote Similarity	NPC253722
0.5263	Remote Similarity	NPC325295
0.5263	Remote Similarity	NPC76308
0.519	Remote Similarity	NPC486549
0.519	Remote Similarity	NPC486548
0.5125	Remote Similarity	NPC486546
0.5094	Remote Similarity	NPC165133
0.5094	Remote Similarity	NPC242885
0.5094	Remote Similarity	NPC95614
0.5094	Remote Similarity	NPC232316
0.5079	Remote Similarity	NPC475875
0.5077	Remote Similarity	NPC610652
0.5075	Remote Similarity	NPC29599

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC176814 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3662
0.1-0.2	5178
0.2-0.3	299
0.3-0.4	9
0.4-0.5	2
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