NPASS Compound

Natural Product: NPC168829

Natural Product ID	NPC168829
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Honokiol
IUPAC Name	2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
Synonyms	Honokiol
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL16901
PubChem CID	72303
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0002279] Benzene and substituted derivatives [CHEMONTID:0000041] Biphenyls and derivatives

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 38 39 0 0 0 0 0 0 0 0999 V2000 5.5290 1.9208 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 1.9368 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 1.4682 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 0.3321 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -0.9690 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -1.9583 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -1.6848 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 -0.3862 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 0.6233 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 -0.1485 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 0.7318 1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 0.9655 1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 0.3054 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -0.5729 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 -0.7834 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 -1.2931 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 -0.3810 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6064 -0.1395 -1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6178 0.5138 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 -2.7185 0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 2.2650 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 1.5748 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4855 2.2914 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 2.2716 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1314 1.1078 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 -1.1327 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 -2.9871 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4946 1.6332 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 1.2793 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 1.6469 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 -1.4953 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 -2.1616 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 -1.6737 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 0.0728 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9851 0.5202 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3006 -0.5891 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9152 1.2206 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -3.6065 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 13 19 1 0 7 20 1 0 9 4 1 0 15 10 1 0 1 21 1 0 1 22 1 0 2 23 1 0 3 24 1 0 3 25 1 0 5 26 1 0 6 27 1 0 9 28 1 0 11 29 1 0 12 30 1 0 15 31 1 0 16 32 1 0 16 33 1 0 17 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 20 38 1 0 M END

Standard InCHIKey	FVYXIJYOAGAUQK-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
SMILES	C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	266.13	Volume:	299.26 ? Van der Waals volume.
Dense:	0.889	LogP:	3.802 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.462 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.488 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	5.0	Rigid Bonds:	14.0
TPSA:	40.46 ? Topological Polar Surface Area.	H-Bond Acceptor:	2.0
H-Bond Donor:	2.0	Rings:	2.0
Heavy Atoms:	2.0

MedChem Properties

QED Drug-Likeness Score:	0.795	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.442	Fsp³:	0.111
MCE-18:	12.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.92	Fluc inhibitor:	0.624 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.662 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.363 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.942	Promiscuous compounds:	0.164

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.611	MDCK Permeability:	-4.672
Pgp-inhibitor:	0.592	Pgp-substrate:	0.0
PAMPA:	0.001 ? 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):	0.025
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.052
Plasma Protein Binding (PPB):	93.355%	Volume Distribution (VD):	0.328
Fu:	10.14% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.974
BSEP inhibitor:	1.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.99
CYP2C19-inhibitor:	0.066	CYP2C19-substrate:	0.054
CYP2C9-inhibitor:	1.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	1.0	CYP2D6-substrate:	0.998
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.422	CYP2C8-inhibitor:	1.0
HLM stability:	0.079 ? 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):

13.722

Half-life (T1/2):

1.054

ADMET: Toxicity

hERG Blockers:	0.11	hERG Blockers (10um):	0.763
Human Hepatotoxicity (H-HT):	0.382	Drug-induced Liver Injury (DILI):	0.481
AMES Toxicity:	0.504	Rat Oral Acute Toxicity:	0.627
Maximum Recommended Daily Dose:	0.678	Skin Sensitization:	0.949
Carcinogencity:	0.505	Eye Corrosion:	0.377
Eye Irritation:	0.986	Respiratory Toxicity:	0.973
Drug-induced Neurotoxicity:	0.648	Ototoxicity:	0.195
Hematotoxicity:	0.057	Drug-induced Nephrotoxicity:	0.15
Genotoxicity:	0.705	RPMI-8226 Immunitoxicity:	0.083
A549 Cytotoxicity:	0.542	Hek293 Cytotoxicity:	0.733
BCF:	1.346 ? 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:	3.795 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.573 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.109 ? 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
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10479314]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10650079]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	tuber	n.a.	PMID[12913245]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1293938]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	stems	n.a.	n.a.	PMID[1517737]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[15577228]
NPO13465	Salvia broussonetii	Species	Lamiaceae	Eukaryota	roots	n.a.	n.a.	PMID[15969497]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16181762]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16441070]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1659613]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	stem bark	n.a.	n.a.	PMID[17918910]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	Eukaryota	roots	n.a.	n.a.	PMID[18044843]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	stem	n.a.	PMID[18175990]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	Stems; Barks	n.a.	n.a.	PMID[19086868]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19299148]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21625478]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22085682]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[22223386]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	Lateral roots	n.a.	n.a.	PMID[22607495]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[22628040]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22672802]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[22907155]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[23225552]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23707213]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[23707213]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	bark	n.a.	PMID[23823874]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[24190290]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	Eukaryota	n.a.	leaf	n.a.	PMID[24190290]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24793215]
NPO13745	Gynoxys verrucosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27057812]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[27761113]
NPO15190	Chloranthus fortunei	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27997206]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28485933]
NPO6698	Euphorbia pithyusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28671832]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30892884]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38790803]
NPO25118	Centaurea benedicta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39771277]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[9987830]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2568	Posidonia oceanica	Species	Posidoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15190	Chloranthus fortunei	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3482	Alpinia flabellata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12018	Alternaria bataticola	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10905	Baccharis truncata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18026	Bipolaris sacchari	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7009	Callyspongia spinosissima	Species	Callyspongiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25118	Centaurea benedicta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27148	Chuquiraga erinacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11592	Cuphea hyssopifolia	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5998	Echinoclathria subhispida	Species	Microcionidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13617	Eria rigida	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17166	Euphorbia palustris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6698	Euphorbia pithyusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4282	Fouquieria diguetii	Species	Fouquieriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13745	Gynoxys verrucosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2680	Holothuria squamifera	Species	Holothuriidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15992	Hypogymnia vittata	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9133	Lathyrus latifolius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14194	Mamestra brassicae	Species	Noctuidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11246	Ononis viscosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8721	Parectatosoma mocquerysi	Species	Anisacanthidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15514	Pedicularis rex	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO273	Phyllobates bicolor	Species	Dendrobatidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10532	Pinus edulis	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2043	Pseudocyphellaria coronata	Species	Lobariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9538	Pterocarpus erinaceus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10048	Pyrus bourgaeana	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13465	Salvia broussonetii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14329	Sigillina signifera	Species	Polycitoridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17358	Sorbus torminalis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15405	Suaeda maritima	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13018	Thelephora aurantiotincta	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2070	Thioalkalivibrio versutus	Species	Ectothiorhodospiraceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14455	Triunia erythrocarpa	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25238	Rheum coreanum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO10532	Pinus edulis	Species	Pinaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO10532	Pinus edulis	Species	Pinaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30805	Magnoliae officinalis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17566	Magnolia biloba	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30822	Flos magnoliae	Species	Lycaenidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13018	Thelephora aurantiotincta	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15826	Cortex magnoliae officinalis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13018	Thelephora aurantiotincta	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17566	Magnolia biloba	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13441	Flos magnoliae offcinalis	Species	Lycaenidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23867	Magnoliae officinalis praeparata	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO3482	Alpinia flabellata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9133	Lathyrus latifolius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17566	Magnolia biloba	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17166	Euphorbia palustris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9133	Lathyrus latifolius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4902	Aconitum carmichaelii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25238	Rheum coreanum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14194	Mamestra brassicae	Species	Noctuidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8721	Parectatosoma mocquerysi	Species	Anisacanthidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6698	Euphorbia pithyusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15514	Pedicularis rex	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25118	Centaurea benedicta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14329	Sigillina signifera	Species	Polycitoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15405	Suaeda maritima	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12018	Alternaria bataticola	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11592	Cuphea hyssopifolia	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4282	Fouquieria diguetii	Species	Fouquieriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2680	Holothuria squamifera	Species	Holothuriidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10905	Baccharis truncata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15190	Chloranthus fortunei	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10532	Pinus edulis	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13745	Gynoxys verrucosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5998	Echinoclathria subhispida	Species	Microcionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2568	Posidonia oceanica	Species	Posidoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9133	Lathyrus latifolius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13617	Eria rigida	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2043	Pseudocyphellaria coronata	Species	Lobariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9538	Pterocarpus erinaceus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15992	Hypogymnia vittata	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17358	Sorbus torminalis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10048	Pyrus bourgaeana	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27148	Chuquiraga erinacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO273	Phyllobates bicolor	Species	Dendrobatidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11246	Ononis viscosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14455	Triunia erythrocarpa	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18026	Bipolaris sacchari	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17566	Magnolia biloba	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17166	Euphorbia palustris	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3482	Alpinia flabellata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7009	Callyspongia spinosissima	Species	Callyspongiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2070	Thioalkalivibrio versutus	Species	Ectothiorhodospiraceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO4368	Magnolia officinalis	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13018	Thelephora aurantiotincta	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13465	Salvia broussonetii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25238	Rheum coreanum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7490	Aconitum japonicum	Species	Ranunculaceae	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
Inhibition	34
IC50	73
EC50	16
Potency	38
Smax	6
Activity	62
Efficacy	2
Ki	4
ED50	1
Emax	2
Kd	9
EC90	1
AC50	1
MIC	30
MIC90	2
LUCIFERASE INFECTION ASSAY - IC50	1
LUCIFERASE INFECTION ASSAY - IC90	1
LUCIFERASE EXPRESSION CONTROL - IC50	1
LUCIFERASE EXPRESSION CONTROL - IC90	1
MIC100	8
HC50	1
MNTD	1
CC50	4
Ratio CC50/EC50	2
HEPG2TOX ASSAY - CC50	1
HEPG2TOX ASSAY - CC90	1
Control	5
TIME	6

Activity Type	# Activity
Individual protein	64
Cell line	117
Protein complex	17
Single protein	7
Organism	87
Protein-protein interaction	3
Others	17
Non-molecular	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT324	Individual protein	Cyclooxygenase-1	Ovis aries	Inhibition	=	91.0	%	PMID[19481465]
NPT325	Individual protein	Cyclooxygenase-2	Ovis aries	Inhibition	=	88.3	%	PMID[19481465]
NPT324	Individual protein	Cyclooxygenase-1	Ovis aries	IC50	=	1800.0	nM	PMID[19481465]
NPT325	Individual protein	Cyclooxygenase-2	Ovis aries	IC50	=	2100.0	nM	PMID[19481465]
NPT3	Individual protein	Thioredoxin glutathione reductase	Schistosoma mansoni	Potency	=	44668.4	nM	PubChem BioAssay data set
NPT1861	Individual protein	Mitochondrial import inner membrane translocase subunit TIM10	Saccharomyces cerevisiae S288c	IC50	=	48800.0	nM	PubChem BioAssay data set
NPT154	Individual protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	29092.9	nM	PubChem BioAssay data set
NPT156	Individual protein	Sphingomyelin phosphodiesterase	Homo sapiens	Potency	n.a.	316227.8	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	206.0	nM	PubChem BioAssay data set
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	14125.4	nM	PubChem BioAssay data set
NPT159	Individual protein	Aberrant vpr protein	Human immunodeficiency virus 1	Potency	n.a.	63095.7	nM	PubChem BioAssay data set
NPT1287	Individual protein	Cannabinoid CB2 receptor	Homo sapiens	Efficacy	=	0.0	%	PMID[24900561]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	Efficacy	=	168.0	%	PMID[24900561]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	EC50	>	10000.0	nM	PMID[24900561]
NPT1287	Individual protein	Cannabinoid CB2 receptor	Homo sapiens	Ki	=	5610.0	nM	PMID[24900561]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	=	6460.0	nM	PMID[24900561]
NPT161	Individual protein	Rap guanine nucleotide exchange factor 4	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT1287	Individual protein	Cannabinoid CB2 receptor	Homo sapiens	Ki	=	5.61	nM	PMID[27078864]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	=	6.46	nM	PMID[27078864]
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	4466.8	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	70794.6	nM	PubChem BioAssay data set
NPT25564	Single protein	Platelet glycoprotein VI (GPVI)	Homo sapiens	Kd	=	289000.0	nM	PMID[32463237]
NPT497	Individual protein	Maltase-glucoamylase	Homo sapiens	Inhibition	=	17.1	%	PMID[35617790]
NPT497	Individual protein	Maltase-glucoamylase	Homo sapiens	Inhibition	=	30.6	%	PMID[36327695]
NPT28439	Single protein	Angiotensin-converting enzyme 2	Homo sapiens	Kd	=	16980.0	nM	PMID[35617790]
NPT497	Individual protein	Maltase-glucoamylase	Homo sapiens	IC50	n.a.	n.a.	n.a.	PMID[35617790]
NPT54	Individual protein	Nonstructural protein 1	Influenza A virus	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT4770	Individual protein	High-affinity choline transporter	Homo sapiens	IC50	n.a.	12022.64	nM	PubChem BioAssay data set
NPT888	Individual protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	7.62	%	PMID[23062825]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.005676	%	DOI[10.6019/CHEMBL4495564]
NPT4542	Individual protein	NAD-dependent deacetylase sirtuin 3	Homo sapiens	EC50	=	170.0	nM	PMID[34605238]
NPT4542	Individual protein	NAD-dependent deacetylase sirtuin 3	Homo sapiens	Inhibition	=	73.4	%	PMID[36191547]
NPT4542	Individual protein	NAD-dependent deacetylase sirtuin 3	Homo sapiens	Kd	=	290.0	nM	PMID[36191547]
NPT4542	Individual protein	NAD-dependent deacetylase sirtuin 3	Homo sapiens	Kd	=	2990.0	nM	PMID[36191547]
NPT4542	Individual protein	NAD-dependent deacetylase sirtuin 3	Homo sapiens	Activity	=	107.7	%	PMID[36191547]
NPT4542	Individual protein	NAD-dependent deacetylase sirtuin 3	Homo sapiens	Emax	=	0.91	%	PMID[34605238]
NPT4542	Individual protein	NAD-dependent deacetylase sirtuin 3	Homo sapiens	Inhibition	=	67.9	%	PMID[36191547]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-7.14	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT4542	Individual protein	NAD-dependent deacetylase sirtuin 3	Homo sapiens	Kd	=	1010.0	nM	PMID[36191547]
NPT4542	Individual protein	NAD-dependent deacetylase sirtuin 3	Homo sapiens	Inhibition	=	98.3	%	PMID[36191547]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	5.3	%	PMID[36651644]
NPT4542	Individual protein	NAD-dependent deacetylase sirtuin 3	Homo sapiens	Kd	=	970.0	nM	PMID[36191547]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	4.9	%	PMID[36651644]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-11.83	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT4542	Individual protein	NAD-dependent deacetylase sirtuin 3	Homo sapiens	Kd	=	40000.0	nM	PMID[37439550]
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT59	Individual protein	DNA polymerase beta	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT60	Individual protein	Lysosomal alpha-glucosidase	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT2643	Protein complex	GABA-A receptor; GABA-A site (alpha1/beta2 interface)	Homo sapiens	Smax	=	1034.0	%	PMID[21699169]
NPT2643	Protein complex	GABA-A receptor; GABA-A site (alpha1/beta2 interface)	Homo sapiens	EC50	=	39300.0	nM	PMID[21699169]
NPT2643	Protein complex	GABA-A receptor; GABA-A site (alpha1/beta2 interface)	Homo sapiens	Activity	=	376.0	%	PMID[21699169]
NPT478	Individual protein	Ataxin-2	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-3.48	%	PMID[23062825]
NPT920	Individual protein	Alpha-synuclein	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT535	Individual protein	Parathyroid hormone receptor	Homo sapiens	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT29661	Single protein	Spike glycoprotein	Severe acute respiratory syndrome coronavirus 2	Kd	=	25010.0	nM	PMID[35617790]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	Inhibition	=	94.0	%	PMID[19481465]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	4200.0	nM	PMID[19481465]
NPT546	Individual protein	Retinoid X receptor alpha	Homo sapiens	EC50	=	11800.0	nM	PMID[20695472]
NPT442	Individual protein	Ferritin light chain	Equus caballus	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT442	Individual protein	Ferritin light chain	Equus caballus	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT442	Individual protein	Ferritin light chain	Equus caballus	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT532	Individual protein	Lysine-specific demethylase 4A	Homo sapiens	Potency	n.a.	63095.7	nM	PubChem BioAssay data set
NPT4120	Individual protein	G-protein coupled receptor 55	Homo sapiens	Inhibition	=	42.0	%	PMID[24900561]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1390.0	nM	PMID[24313801]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	30100.0	nM	PMID[24313801]
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT546	Individual protein	Retinoid X receptor alpha	Homo sapiens	ED50	=	11.8	uM	PMID[24959987]
NPT1007	Protein complex	GABA-A receptor; alpha-1/beta-2/gamma-2	Homo sapiens	Emax	=	78.0	%	PMID[26410663]
NPT1007	Protein complex	GABA-A receptor; alpha-1/beta-2/gamma-2	Homo sapiens	EC50	=	76200.0	nM	PMID[26410663]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	16500.0	nM	PMID[21853991]
NPT4254	Cell line	SVR	Mus musculus	Inhibition	=	60.0	%	PMID[17587572]
NPT4254	Cell line	SVR	Mus musculus	Inhibition	=	85.0	%	PMID[17587572]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	10900.0	nM	PMID[17587572]
NPT189	Cell line	Vero	Chlorocebus aethiops	IC50	=	22500.0	nM	PMID[17587572]
NPT165	Cell line	HeLa	Homo sapiens	IC50	>	5.0	ug.mL-1	PMID[17918910]
NPT81	Cell line	A549	Homo sapiens	IC50	>	5.0	ug.mL-1	PMID[17918910]
NPT111	Cell line	K562	Homo sapiens	IC50	>	5.0	ug.mL-1	PMID[17918910]
NPT80	Cell line	Raji	Homo sapiens	Activity	=	60.0	%	PMID[1659613]
NPT80	Cell line	Raji	Homo sapiens	Activity	>	80.0	%	PMID[1659613]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	100.0	mm3	PMID[18762427]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	150.0	mm3	PMID[18762427]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	270.0	mm3	PMID[18762427]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	600.0	mm3	PMID[18762427]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	900.0	mm3	PMID[18762427]
NPT111	Cell line	K562	Homo sapiens	IC50	=	21100.0	nM	PMID[19589678]
NPT179	Cell line	A2780	Homo sapiens	IC50	=	30500.0	nM	PMID[19589678]
NPT81	Cell line	A549	Homo sapiens	IC50	=	35000.0	nM	PMID[21853991]
NPT179	Cell line	A2780	Homo sapiens	IC50	=	41200.0	nM	PMID[19589678]
NPT737	Cell line	HUVEC	Homo sapiens	IC50	=	52600.0	nM	PMID[21853991]
NPT737	Cell line	HUVEC	Homo sapiens	Activity	=	38.5	%	PMID[21853991]
NPT737	Cell line	HUVEC	Homo sapiens	Inhibition	=	51.4	%	PMID[21853991]
NPT65	Cell line	HepG2	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT3908	Cell line	N2a	Mus musculus	Activity	=	41.03	%	PMID[22209461]
NPT2644	Cell line	UACC-903	Homo sapiens	IC50	=	7450.0	nM	PMID[22533983]
NPT2644	Cell line	UACC-903	Homo sapiens	IC50	=	5100.0	nM	PMID[22533983]
NPT81	Cell line	A549	Homo sapiens	IC50	=	12510.0	nM	PMID[22533983]
NPT81	Cell line	A549	Homo sapiens	IC50	=	7750.0	nM	PMID[22533983]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	23050.0	nM	PMID[22533983]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	13240.0	nM	PMID[22533983]
NPT81	Cell line	A549	Homo sapiens	Activity	=	50.5	%	PMID[22533983]
NPT81	Cell line	A549	Homo sapiens	Activity	=	61.1	%	PMID[22533983]
NPT81	Cell line	A549	Homo sapiens	Activity	=	72.9	%	PMID[22533983]
NPT81	Cell line	A549	Homo sapiens	Activity	=	37.9	%	PMID[22533983]
NPT81	Cell line	A549	Homo sapiens	Activity	=	28.1	%	PMID[22533983]
NPT81	Cell line	A549	Homo sapiens	Activity	=	21.7	%	PMID[22533983]
NPT81	Cell line	A549	Homo sapiens	Activity	=	11.6	%	PMID[22533983]
NPT81	Cell line	A549	Homo sapiens	Activity	=	10.8	%	PMID[22533983]
NPT81	Cell line	A549	Homo sapiens	Activity	=	5.4	%	PMID[22533983]
NPT71	Cell line	HEK293	Homo sapiens	Inhibition	=	59.3	%	PMID[24018191]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	9.3	ug.mL-1	PMID[27259399]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	6.1	ug.mL-1	PMID[27259399]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	5.0	ug.mL-1	PMID[27259399]
NPT139	Cell line	HT-29	Homo sapiens	Activity	=	55.0	%	PMID[27259399]
NPT139	Cell line	HT-29	Homo sapiens	Activity	=	36.0	%	PMID[27259399]
NPT139	Cell line	HT-29	Homo sapiens	Activity	=	45.0	%	PMID[27259399]
NPT2341	Cell line	NCI-H1975	Homo sapiens	IC50	=	30200.0	nM	PMID[30006164]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	38460.0	nM	PMID[30006164]
NPT81	Cell line	A549	Homo sapiens	IC50	=	35310.0	nM	PMID[30006164]
NPT1820	Cell line	NCI-H1650	Homo sapiens	IC50	=	37350.0	nM	PMID[30006164]
NPT3377	Cell line	PC-9	n.a.	IC50	=	36720.0	nM	PMID[30006164]
NPT2476	Cell line	NCI-H441	Homo sapiens	IC50	=	33320.0	nM	PMID[30006164]
NPT2466	Cell line	NCI-H358	Homo sapiens	IC50	=	31570.0	nM	PMID[30006164]
NPT2341	Cell line	NCI-H1975	Homo sapiens	Activity	=	67.42	%	PMID[30006164]
NPT2341	Cell line	NCI-H1975	Homo sapiens	Activity	=	6.54	%	PMID[30006164]
NPT2341	Cell line	NCI-H1975	Homo sapiens	Activity	=	18.55	%	PMID[30006164]
NPT2341	Cell line	NCI-H1975	Homo sapiens	Activity	=	43.8	%	PMID[30006164]
NPT2341	Cell line	NCI-H1975	Homo sapiens	Activity	=	7.97	%	PMID[30006164]
NPT2341	Cell line	NCI-H1975	Homo sapiens	Activity	=	0.87	%	PMID[30006164]
NPT2341	Cell line	NCI-H1975	Homo sapiens	Activity	=	47.4	%	PMID[30006164]
NPT2341	Cell line	NCI-H1975	Homo sapiens	Activity	=	11.8	%	PMID[30006164]
NPT2341	Cell line	NCI-H1975	Homo sapiens	Activity	=	73.0	%	PMID[30006164]
NPT34	Cell line	BV-2	Mus musculus	Activity	=	118.4	%	PMID[30472026]
NPT34	Cell line	BV-2	Mus musculus	IC50	=	17000.0	nM	PMID[30472026]
NPT111	Cell line	K562	Homo sapiens	IC50	=	23910.0	nM	PMID[31278004]
NPT81	Cell line	A549	Homo sapiens	IC50	=	35410.0	nM	PMID[31278004]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	34300.0	nM	PMID[31278004]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	33880.0	nM	PMID[31278004]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	19050.0	nM	PMID[31278004]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	32900.0	nM	PMID[31278004]
NPT81	Cell line	A549	Homo sapiens	IC50	=	34100.0	nM	PMID[31278004]
NPT111	Cell line	K562	Homo sapiens	IC50	=	22100.0	nM	PMID[31278004]
NPT81	Cell line	A549	Homo sapiens	IC50	=	29700.0	nM	PMID[31278004]
NPT111	Cell line	K562	Homo sapiens	IC50	=	28400.0	nM	PMID[31278004]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	62000.0	nM	PMID[31278004]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	25000.0	nM	PMID[30733086]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	35000.0	nM	PMID[30733086]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	40000.0	nM	PMID[30733086]
NPT139	Cell line	HT-29	Homo sapiens	Activity	=	53.0	%	PMID[30733086]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	41800.0	nM	PMID[31831382]
NPT81	Cell line	A549	Homo sapiens	IC50	=	38040.0	nM	PMID[32996316]
NPT179	Cell line	A2780	Homo sapiens	IC50	=	31580.0	nM	PMID[32996316]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	23850.0	nM	PMID[32996316]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	31580.0	nM	PMID[32996316]
NPT461	Cell line	PANC-1	Homo sapiens	IC50	=	31240.0	nM	PMID[32996316]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	29030.0	nM	PMID[32996316]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	47650.0	nM	PMID[36332549]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	44890.0	nM	PMID[34605238]
NPT660	Cell line	SW480	Homo sapiens	IC50	=	15140.0	nM	PMID[36332549]
NPT2170	Cell line	RKO	Homo sapiens	IC50	=	11420.0	nM	PMID[36332549]
NPT83	Cell line	MCF7	Homo sapiens	Activity	>	70.0	%	PMID[33360794]
NPT2615	Cell line	HEK-293T	Homo sapiens	MNTD	=	50.0	uM	PMID[35617790]
NPT927	Cell line	PBMC	Homo sapiens	CC50	=	16100.0	nM	PMID[16722664]
NPT189	Cell line	Vero	Chlorocebus aethiops	CC50	=	22500.0	nM	PMID[16722664]
NPT404	Cell line	CCRF-CEM	Homo sapiens	CC50	=	10900.0	nM	PMID[16722664]
NPT927	Cell line	PBMC	Homo sapiens	Ratio CC50/EC50	=	5.0	n.a.	PMID[16722664]
NPT189	Cell line	Vero	Chlorocebus aethiops	CC50	=	88900.0	nM	PMID[17663539]
NPT27091	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-5/beta-2	Homo sapiens	Smax	=	347.0	%	PMID[21699169]
NPT27091	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-5/beta-2	Homo sapiens	EC50	=	23400.0	nM	PMID[21699169]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	8275.3	nM	PubChem BioAssay data set
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	10.0	ug.mL-1	PMID[29402745]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-6.33	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.06	%	DOI[10.6019/CHEMBL4495565]
NPT22964	Cell line	CNE2Z	Homo sapiens	IC50	=	31270.0	nM	PMID[31831382]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	50000.0	nM	PMID[35617790]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC100	=	32.0	ug ml-1	PMID[34432450]
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC100	>	128.0	ug ml-1	PMID[34432450]
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	66.6	ug.mL-1	PMID[34458737]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	36100.0	nM	PMID[19589678]
NPT27092	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-3/ beta-2	Homo sapiens	Smax	=	2386.0	%	PMID[21699169]
NPT27093	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-2/beta-2	Homo sapiens	Smax	=	1130.0	%	PMID[21699169]
NPT25346	Protein complex	GABA-A receptor alpha-1/beta-3	Homo sapiens	Smax	=	878.0	%	PMID[21699169]
NPT27092	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-3/ beta-2	Homo sapiens	EC50	=	52400.0	nM	PMID[21699169]
NPT27093	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-2/beta-2	Homo sapiens	EC50	=	46400.0	nM	PMID[21699169]
NPT25346	Protein complex	GABA-A receptor alpha-1/beta-3	Homo sapiens	EC50	=	59600.0	nM	PMID[21699169]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	65400.0	nM	PMID[21853991]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	16.0	ug.mL-1	PMID[28051303]
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	=	25.0	ug.mL-1	PMID[28051303]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	32.0	ug.mL-1	PMID[29402745]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	8.0	ug.mL-1	PMID[29402745]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	32.0	ug.mL-1	PMID[29402745]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>	256.0	ug.mL-1	PMID[29402745]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	3.92	%	DOI[10.6019/CHEMBL4513141]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	=	7.54	%	DOI[10.6019/CHEMBL4513141]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC100	=	32.0	ug ml-1	PMID[34432450]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	32.0	ug.mL-1	PMID[35820350]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	4.0	ug.mL-1	PMID[37787457]
NPT25144	Cell line	HepG2-CD81	Homo sapiens	HEPG2TOX ASSAY - CC50	>	12.4	uM	PMID[30523084]
NPT25144	Cell line	HepG2-CD81	Homo sapiens	HEPG2TOX ASSAY - CC90	>	12.4	uM	PMID[30523084]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	3300.0	nM	PMID[17587572]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC90	=	22.7	uM	PMID[17587572]
NPT1515	Organism	SARS coronavirus	SARS coronavirus	EC50	=	6500.0	nM	PMID[17663539]
NPT1515	Organism	SARS coronavirus	SARS coronavirus	Inhibition	<	25.0	%	PMID[17663539]
NPT1515	Organism	SARS coronavirus	SARS coronavirus	Inhibition	=	25.0	%	PMID[17663539]
NPT25344	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-1/ beta-1	Homo sapiens	Smax	=	260.0	%	PMID[21699169]
NPT25344	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-1/ beta-1	Homo sapiens	EC50	=	57000.0	nM	PMID[21699169]
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC50	=	9400.0	nM	PMID[24400834]
NPT22158	Cell line	HCC827	Homo sapiens	IC50	=	33880.0	nM	PMID[30006164]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC90	>	256.0	ug.mL-1	PMID[29402745]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	16.0	ug.mL-1	PMID[29402745]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50.0	ug.mL-1	PMID[29402745]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[29402745]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	16.0	ug.mL-1	PMID[29402745]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	32.0	ug.mL-1	PMID[29402745]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	256.0	ug.mL-1	PMID[29402745]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	256.0	ug.mL-1	PMID[29402745]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	LUCIFERASE INFECTION ASSAY - IC50	>	12.4	uM	PMID[30523084]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	LUCIFERASE INFECTION ASSAY - IC90	>	12.4	uM	PMID[30523084]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	LUCIFERASE EXPRESSION CONTROL - IC50	=	11.4	uM	PMID[30523084]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	LUCIFERASE EXPRESSION CONTROL - IC90	=	11.4	uM	PMID[30523084]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	4.96	%	DOI[10.6019/CHEMBL4513141]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	34.04	%	DOI[10.6019/CHEMBL4513141]
NPT21742	Cell line	L02	Homo sapiens	IC50	=	25490.0	nM	PMID[32996316]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64.0	ug.mL-1	PMID[35820350]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	128.0	ug.mL-1	PMID[35820350]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	128.0	ug.mL-1	PMID[35820350]
NPT20950	Cell line	Erythrocyte	n.a.	HC50	=	534.1	ug ml-1	PMID[34432450]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	128.0	ug.mL-1	PMID[35820350]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC100	=	64.0	ug ml-1	PMID[34432450]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC100	>	128.0	ug ml-1	PMID[34432450]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC100	>	128.0	ug ml-1	PMID[34432450]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC100	=	64.0	ug ml-1	PMID[34432450]
NPT2	Others	Unspecified	n.a.	Activity	=	0.0	%	PMID[1659613]
NPT2	Others	Unspecified	n.a.	Activity	=	18.5	%	PMID[1659613]
NPT2	Others	Unspecified	n.a.	Activity	=	69.4	%	PMID[1659613]
NPT2	Others	Unspecified	n.a.	Activity	=	90.1	%	PMID[1659613]
NPT2	Others	Unspecified	n.a.	Activity	=	100.0	%	PMID[1659613]
NPT2	Others	Unspecified	n.a.	Potency	=	18356.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Activity	=	244.0	%	PMID[21699169]
NPT2	Others	Unspecified	n.a.	Activity	=	116.0	%	PMID[21699169]
NPT2	Others	Unspecified	n.a.	Activity	=	101.0	%	PMID[21699169]
NPT2	Others	Unspecified	n.a.	EC50	=	36200.0	nM	PMID[21699169]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	AC50	>	39000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1258.9	nM	PubChem BioAssay data set
NPT22036	Cell line	HL	Homo sapiens	Activity	=	8.8	%	PMID[29043803]
NPT194	Organism	Dengue virus 2	Dengue virus 2	Activity	>	90.0	%	PMID[31128447]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	=	25.67	%	DOI[10.6019/CHEMBL4513141]
NPT27094	Cell line	I10	Mus musculus	IC50	=	31110.0	nM	PMID[31831382]
NPT29139	Protein complex	Glutamate NMDA receptor; GRIN1/GRIN2B	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[38665828]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	=	13.7	n.a.	PMID[17663539]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	TIME	=	0.001028	hr	PMID[9461663]
NPT32	Organism	Mus musculus	Mus musculus	TIME	=	0.001111	hr	PMID[9461663]
NPT32	Organism	Mus musculus	Mus musculus	TIME	=	0.002528	hr	PMID[9461663]
NPT32	Organism	Mus musculus	Mus musculus	TIME	=	0.003028	hr	PMID[9461663]
NPT32	Organism	Mus musculus	Mus musculus	TIME	=	0.003417	hr	PMID[9461663]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	1.38	%	PMID[30006164]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	6.1	%	PMID[30006164]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	6.92	%	PMID[30006164]
NPT617	Organism	Danio rerio	Danio rerio	Inhibition	<	25.0	%	PMID[21853991]
NPT617	Organism	Danio rerio	Danio rerio	Inhibition	=	25.0	%	PMID[21853991]
NPT617	Organism	Danio rerio	Danio rerio	Inhibition	=	50.0	%	PMID[21853991]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	138.9	uM	PMID[15109665]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	142.1	uM	PMID[15109665]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Control	=	95.6	%	PMID[11934579]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Control	=	106.0	%	PMID[11934579]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Control	=	113.0	%	PMID[11934579]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Control	=	143.0	%	PMID[11934579]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Control	=	29.7	%	PMID[11934579]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	4000.0	mm	PMID[26539813]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.5	hr	PMID[26539813]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Candida albicans	n.a.	Drug uptake	n.a.	n.a.	n.a.	PMID[37787457]

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 NPC168829 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	32446
0.1-0.2	15956
0.2-0.3	1376
0.3-0.4	59
0.4-0.5	10
0.5-0.6	5
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7955	Intermediate Similarity	NPC44732
0.7045	Intermediate Similarity	NPC216216
0.6512	Remote Similarity	NPC54765
0.6486	Remote Similarity	NPC288411
0.6458	Remote Similarity	NPC228988
0.5714	Remote Similarity	NPC35344
0.56	Remote Similarity	NPC141003
0.5455	Remote Similarity	NPC95344
0.5333	Remote Similarity	NPC295034
0.5333	Remote Similarity	NPC308689

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC168829 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6579
0.1-0.2	2505
0.2-0.3	61
0.3-0.4	5
0.4-0.5	0
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