NPASS Compound

Natural Product: NPC46451

Natural Product ID	NPC46451
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Sanguinarium
IUPAC Name	n.a.
Synonyms	Sanguinarine
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL417799
PubChem CID	5154
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000279] Alkaloids and derivatives [CHEMONTID:0002665] Benzophenanthridine alkaloids [CHEMONTID:0002669] Quaternary benzophenanthridine alkaloids

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 39 44 0 0 0 0 0 0 0 0999 V2000 -0.5732 2.1867 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 1.1172 0.5293 N 0 0 0 0 0 4 0 0 0 0 0 0 1.5626 1.1904 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 0.2146 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 0.3930 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 1.4740 0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8350 1.2413 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -0.1465 0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 -0.5981 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 -1.7431 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -1.9503 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9198 -0.9284 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 -1.0509 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 0.0026 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 -0.1465 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 0.8490 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 0.6588 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9812 1.5148 0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2086 0.8540 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8026 -0.4116 -0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 -0.5048 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5337 -1.5016 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -1.3337 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 -2.3316 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 -2.2121 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 2.7899 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 1.9469 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 3.0244 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 2.1161 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1364 1.8531 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 1.5287 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 -2.5377 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 -2.8435 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 1.7665 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 0.7365 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6438 1.4645 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 -2.4433 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -3.2391 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 -2.9999 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 14 2 1 0 23 15 1 0 12 4 1 0 25 13 1 0 9 5 1 0 21 17 2 0 1 26 1 0 1 27 1 0 1 28 1 0 3 29 1 0 7 30 1 0 7 31 1 0 10 32 1 0 11 33 1 0 16 34 1 0 19 35 1 0 19 36 1 0 22 37 1 0 24 38 1 0 25 39 1 0 M CHG 1 2 1 M END

Standard InCHIKey	INVGWHRKADIJHF-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
SMILES	C[n+]1cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2

Calculated Properties

Physi-Chem Properties

Molecular Weight:	332.09	Volume:	326.885 ? Van der Waals volume.
Dense:	1.016	LogP:	3.607 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.277 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.74 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	0.0	Rigid Bonds:	29.0
TPSA:	40.8 ? Topological Polar Surface Area.	H-Bond Acceptor:	5.0
H-Bond Donor:	0.0	Rings:	6.0
Heavy Atoms:	5.0

MedChem Properties

QED Drug-Likeness Score:	0.365	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.899	Fsp³:	0.15
MCE-18:	63.043 ? 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:	0.938	Fluc inhibitor:	0.099 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.903 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.549 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.079	Promiscuous compounds:	0.45

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.975	MDCK Permeability:	-4.711
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
PAMPA:	0.673 ? 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):	0.014
20% Bioavailability (F20%):	0.721	30% Bioavailability (F30%):	0.327
50% Bioavailability (F50%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.012	MRP1:	0.933
Plasma Protein Binding (PPB):	65.112%	Volume Distribution (VD):	0.104
Fu:	37.877% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.0
OATP1B3 inhibitor:	0.0	BCRP inhibitor:	0.004
BSEP inhibitor:	0.67

ADMET: Metabolism

CYP1A2-inhibitor:	1.0	CYP1A2-substrate:	1.0
CYP2C19-inhibitor:	0.999	CYP2C19-substrate:	0.028
CYP2C9-inhibitor:	1.0	CYP2C9-substrate:	1.0
CYP2D6-inhibitor:	1.0	CYP2D6-substrate:	1.0
CYP3A4-inhibitor:	0.115	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.94	CYP2C8-inhibitor:	0.0
HLM stability:	0.212 ? 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):

2.912

Half-life (T1/2):

0.558

ADMET: Toxicity

hERG Blockers:	0.425	hERG Blockers (10um):	0.562
Human Hepatotoxicity (H-HT):	0.161	Drug-induced Liver Injury (DILI):	0.819
AMES Toxicity:	0.808	Rat Oral Acute Toxicity:	0.826
Maximum Recommended Daily Dose:	0.934	Skin Sensitization:	0.925
Carcinogencity:	0.917	Eye Corrosion:	0.001
Eye Irritation:	0.931	Respiratory Toxicity:	0.913
Drug-induced Neurotoxicity:	0.425	Ototoxicity:	0.154
Hematotoxicity:	0.121	Drug-induced Nephrotoxicity:	0.302
Genotoxicity:	0.998	RPMI-8226 Immunitoxicity:	0.174
A549 Cytotoxicity:	0.015	Hek293 Cytotoxicity:	0.863
BCF:	1.981 ? 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:	4.413 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.212 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.662 ? 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
NPO64711	Macleaya cordata + Fusarium proliferatum symbiont	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[ 24166154]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1042/BA20020118]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1556/abot.45.2003.3-4.15]
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	DOI[10.5012/bkcs.2003.24.11.1699]
NPO24024	Fusarium semitectum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10978211]
NPO26193	Piper methysticum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11830162]
NPO29080	Ulex airensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11858751]
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[12510838]
NPO26193	Piper methysticum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12809361]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1402962]
NPO21424	Garcinia xanthochymus	Species	Clusiaceae	Eukaryota	n.a.	xylem	n.a.	PMID[14600386]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15019787]
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[15646793]
NPO41760	Saccharomyces cerevisiae INVSc1 [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15769252]
NPO21424	Garcinia xanthochymus	Species	Clusiaceae	Eukaryota	fruits	n.a.	n.a.	PMID[15787435]
NPO25373	Stereocaulon alpinum	Species	Stereocaulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18288807]
NPO9650	Zanthoxylum nitidum	Species	Rutaceae	Eukaryota	Stems; Barks	n.a.	n.a.	PMID[18303853]
NPO9650	Zanthoxylum nitidum	Species	Rutaceae	Eukaryota	stem bark	n.a.	n.a.	PMID[18303853]
NPO25345	Corydalis ternata	Species	Papaveraceae	Eukaryota	tubers	n.a.	n.a.	PMID[20594848]
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21625478]
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[21657081]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22029392]
NPO24024	Fusarium semitectum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22439674]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23517479]
NPO26428	Ligularia sagitta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24913558]
NPO26193	Piper methysticum	Species	Piperaceae	Eukaryota	root	n.a.	n.a.	PMID[25597012]
NPO18823	Colysis pothifolia	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26731047]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Flower Buds	n.a.	n.a.	PMID[26977531]
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27444348]
NPO25373	Stereocaulon alpinum	Species	Stereocaulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29878768]
NPO22441	Senna spectabilis	Species	Fabaceae	Eukaryota	flowers	n.a.	n.a.	PMID[30413343]
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	Roots	n.a.	n.a.	PMID[31464439]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34770801]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36985392]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36985451]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37685099]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37836118]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38794396]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39684253]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39699537]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8904847]
NPO1448	Diospyros lycioides	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9644074]
NPO25657	Mezzettia leptopoda	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9868159]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2466	Aloe microstigma	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7312	Aplidium multiplicatum	Species	Polyclinidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10176	Chrozophora prostrata	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13216	Streptomyces pulveraceus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9650	Zanthoxylum nitidum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22441	Senna spectabilis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26193	Piper methysticum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23223	Symphytum officinale	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1448	Diospyros lycioides	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21424	Garcinia xanthochymus	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29080	Ulex airensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18613	Commiphora erlangeriana	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4790	Bocconia cordata	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21004	Nicotiana plumbaginifolia	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20871	Pueraria tuberosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24024	Fusarium semitectum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11457	Chelidonium majus	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25881	Stachys plumosa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24480	Diospyros ebenum	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24584	Corydalis bungeana	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25345	Corydalis ternata	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8144	Labidiaster annulatus	Species	Labidiasteridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25373	Stereocaulon alpinum	Species	Stereocaulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Bark	n.a.	n.a.	Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Essential Oil	n.a.	n.a.	Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	Latex Exudate	n.a.	n.a.	Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24480	Diospyros ebenum	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11457	Chelidonium majus	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26193	Piper methysticum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24584	Corydalis bungeana	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9650	Zanthoxylum nitidum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23223	Symphytum officinale	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21424	Garcinia xanthochymus	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1106	Artabotrys maingayi	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21004	Nicotiana plumbaginifolia	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20871	Pueraria tuberosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26428	Ligularia sagitta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23223	Symphytum officinale	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24087	Psacalium peltatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11457	Chelidonium majus	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24584	Corydalis bungeana	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25373	Stereocaulon alpinum	Species	Stereocaulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9650	Zanthoxylum nitidum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25166	Corydalis ophiocarpa	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21424	Garcinia xanthochymus	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26193	Piper methysticum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21004	Nicotiana plumbaginifolia	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24480	Diospyros ebenum	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26428	Ligularia sagitta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1106	Artabotrys maingayi	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20871	Pueraria tuberosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26230	Lappula echinata	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26193	Piper methysticum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11457	Chelidonium majus	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9650	Zanthoxylum nitidum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24480	Diospyros ebenum	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23223	Symphytum officinale	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25166	Corydalis ophiocarpa	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20871	Pueraria tuberosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11457	Chelidonium majus	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9650	Zanthoxylum nitidum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25345	Corydalis ternata	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO24584	Corydalis bungeana	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18823	Colysis pothifolia	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24024	Fusarium semitectum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19340	Orobanche caerulescens	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24480	Diospyros ebenum	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24087	Psacalium peltatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7177	Inocybe rimosa	Species	Inocybaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7312	Aplidium multiplicatum	Species	Polyclinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24868	Streptomyces aizunensis	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2466	Aloe microstigma	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25484	Bumelia obtusifolia	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO25373	Stereocaulon alpinum	Species	Stereocaulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1106	Artabotrys maingayi	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21143	Cryptocarya canelilla	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25624	Teclea sudanica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23296	Teucrium carolipaui	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10176	Chrozophora prostrata	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25505	Astilbe japonica	Species	Saxifragaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21004	Nicotiana plumbaginifolia	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13216	Streptomyces pulveraceus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO25657	Mezzettia leptopoda	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO336	Chaetomorpha moniligera	Species	Cladophoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20871	Pueraria tuberosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25619	Vitex divaricata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18421	Tachardia lacca	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO20271	Canarina canariensis	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25166	Corydalis ophiocarpa	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18613	Commiphora erlangeriana	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25881	Stachys plumosa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26193	Piper methysticum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25345	Corydalis ternata	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25316	Lasius niger	Species	Formicidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21677	Liatris aspera	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26230	Lappula echinata	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21424	Garcinia xanthochymus	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29080	Ulex airensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26428	Ligularia sagitta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1448	Diospyros lycioides	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4790	Bocconia cordata	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8315	Wunderlichia crulsiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22441	Senna spectabilis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8144	Labidiaster annulatus	Species	Labidiasteridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23223	Symphytum officinale	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15221	Crambe fruticosa	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29053	Dictyostelium longosporum	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21230	Heterodermia obscurata	Species	Physciaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18580	Diabelia spathulata	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24584	Corydalis bungeana	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9650	Zanthoxylum nitidum	Species	Rutaceae	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
Potency	194
ID50	1
Concentration	1
Inhibition	10
Protection	3
IC50	26
AC50	12
Kd	1
Activity	2
MIC	39
MBC	11
EC50	5
Ratio	4
MIC90	4
MIC=>90	4
GI	2
Relaxation	1

Activity Type	# Activity
Individual protein	145
Cell line	5
Protein-protein interaction	2
Single protein	6
Organism	67
Unchecked	1
Protein complex	1
Others	86
Non-molecular	7

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	11985.6	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	18833.6	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	819.7	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	163.6	nM	PubChem BioAssay data set
NPT162	Individual protein	Heat shock protein beta-1	Homo sapiens	Potency	n.a.	5172.1	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	2592.2	nM	PubChem BioAssay data set
NPT163	Individual protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	n.a.	927.7	nM	PubChem BioAssay data set
NPT2967	Individual protein	Alanine aminotransferase	Rattus norvegicus	ID50	=	3.4e-06	M	PMID[7288825]
NPT2967	Individual protein	Alanine aminotransferase	Rattus norvegicus	Concentration	=	0.00005	M	PMID[7288825]
NPT2967	Individual protein	Alanine aminotransferase	Rattus norvegicus	Inhibition	=	20.0	%	PMID[7288825]
NPT2967	Individual protein	Alanine aminotransferase	Rattus norvegicus	Protection	=	75.0	%	PMID[7288825]
NPT2967	Individual protein	Alanine aminotransferase	Rattus norvegicus	Inhibition	=	74.0	%	PMID[7288825]
NPT2967	Individual protein	Alanine aminotransferase	Rattus norvegicus	Protection	=	5.0	%	PMID[7288825]
NPT2967	Individual protein	Alanine aminotransferase	Rattus norvegicus	Inhibition	=	15.0	%	PMID[7288825]
NPT2967	Individual protein	Alanine aminotransferase	Rattus norvegicus	Protection	=	81.0	%	PMID[7288825]
NPT2968	Individual protein	Bcl2-antagonist of cell death (BAD)	Homo sapiens	IC50	=	19000.0	nM	PMID[18925736]
NPT163	Individual protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT2741	Individual protein	Pyruvate kinase	Leishmania mexicana	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT2969	Individual protein	Regulator of G-protein signaling 12	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT1197	Individual protein	Huntingtin	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT1620	Individual protein	Signal transducer and activator of transcription 6	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT210	Individual protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT210	Individual protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT211	Individual protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT211	Individual protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT150	Individual protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT150	Individual protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT1620	Individual protein	Signal transducer and activator of transcription 6	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	18356.4	nM	PubChem BioAssay data set
NPT1005	Individual protein	Tumor susceptibility gene 101 protein	Homo sapiens	Potency	n.a.	56234.1	nM	PubChem BioAssay data set
NPT1623	Individual protein	DNA polymerase III	Bacillus subtilis (strain 168)	Potency	n.a.	8436.8	nM	PubChem BioAssay data set
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	9466.2	nM	PubChem BioAssay data set
NPT1139	Individual protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	3981.1	nM	PubChem BioAssay data set
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	31622.78	nM	PubChem BioAssay data set
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	AC50	=	15848.93	nM	PubChem BioAssay data set
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	7943.28	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	12589.25	nM	PubChem BioAssay data set
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	AC50	=	3162.28	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	3162.28	nM	PubChem BioAssay data set
NPT208	Individual protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	3981.07	nM	PubChem BioAssay data set
NPT208	Individual protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	10000.0	nM	PubChem BioAssay data set
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	AC50	=	6309.57	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	7943.3	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	2818.4	nM	PubChem BioAssay data set
NPT154	Individual protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	2511.9	nM	PubChem BioAssay data set
NPT100	Individual protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency	n.a.	3162.3	nM	PubChem BioAssay data set
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	Potency	n.a.	4610.9	nM	PubChem BioAssay data set
NPT104	Individual protein	Cerebroside-sulfatase	Homo sapiens	Potency	n.a.	21331.3	nM	PubChem BioAssay data set
NPT2970	Individual protein	Fibrinogen beta chain	Homo sapiens	IC50	>	83135.0	nM	PubChem BioAssay data set
NPT2970	Individual protein	Fibrinogen beta chain	Homo sapiens	IC50	=	24165.0	nM	PubChem BioAssay data set
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	=	1220.0	nM	PMID[32454229]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	Inhibition	=	91.2	%	PMID[32454229]
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	398.1	nM	PubChem BioAssay data set
NPT537	Individual protein	Ras-related protein Rab-9A	Homo sapiens	Potency	=	46109.1	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	7079.5	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	6294.6	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	26679.5	nM	PubChem BioAssay data set
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	2.9	%	PMID[22541068]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	IC50	=	3000.0	nM	PMID[32066012]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	7079.5	nM	PubChem BioAssay data set
NPT484	Individual protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT484	Individual protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT538	Individual protein	Niemann-Pick C1 protein	Homo sapiens	Potency	=	145809.7	nM	PubChem BioAssay data set
NPT940	Individual protein	Serine/threonine-protein kinase mTOR	Homo sapiens	Potency	=	3288.5	nM	PubChem BioAssay data set
NPT95	Individual protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	141.3	nM	PubChem BioAssay data set
NPT96	Individual protein	Thrombopoietin	Homo sapiens	Potency	=	1000.0	nM	PubChem BioAssay data set
NPT95	Individual protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT698	Individual protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT698	Individual protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	2119.2	nM	PubChem BioAssay data set
NPT444	Individual protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	56234.1	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT888	Individual protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	7079.5	nM	PubChem BioAssay data set
NPT888	Individual protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	4140.0	nM	PubChem BioAssay data set
NPT484	Individual protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	7208.0	nM	PubChem BioAssay data set
NPT477	Individual protein	DNA dC->dU-editing enzyme APOBEC-3G	Homo sapiens	Potency	n.a.	3548.1	nM	PubChem BioAssay data set
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	-0.2	%	PMID[22541068]
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	1.3	%	PMID[23062825]
NPT983	Protein complex	Nuclear factor NF-kappa-B complex	Homo sapiens	IC50	=	2000.0	nM	PMID[24775915]
NPT22517	Single protein	Regulator of G-protein signaling 17	Homo sapiens	IC50	=	12000.0	nM	PMID[28621943]
NPT22517	Single protein	Regulator of G-protein signaling 17	Homo sapiens	Kd	=	1000.0	nM	PMID[28621943]
NPT22517	Single protein	Regulator of G-protein signaling 17	Homo sapiens	IC50	=	72800.0	nM	PMID[28621943]
NPT22517	Single protein	Regulator of G-protein signaling 17	Homo sapiens	IC50	>	100000.0	nM	PMID[28621943]
NPT22517	Single protein	Regulator of G-protein signaling 17	Homo sapiens	Activity	=	16234.0	Da	PMID[28621943]
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT583	Individual protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT478	Individual protein	Ataxin-2	Homo sapiens	Potency	n.a.	6309.6	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT445	Individual protein	Peripheral myelin protein 22	Rattus norvegicus	Potency	n.a.	15836.9	nM	PubChem BioAssay data set
NPT445	Individual protein	Peripheral myelin protein 22	Rattus norvegicus	Potency	n.a.	8087.5	nM	PubChem BioAssay data set
NPT478	Individual protein	Ataxin-2	Homo sapiens	Potency	n.a.	5623.4	nM	PubChem BioAssay data set
NPT478	Individual protein	Ataxin-2	Homo sapiens	Potency	n.a.	1995.3	nM	PubChem BioAssay data set
NPT622	Individual protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Inhibition	=	15.0	%	PMID[22541068]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	26.96	%	PMID[23062825]
NPT920	Individual protein	Alpha-synuclein	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT920	Individual protein	Alpha-synuclein	Homo sapiens	Potency	n.a.	29092.9	nM	PubChem BioAssay data set
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	1.623	%	PMID[38318365]
NPT74	Individual protein	Proto-oncogene c-JUN	Homo sapiens	Potency	n.a.	1310.5	nM	PubChem BioAssay data set
NPT53	Individual protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	8912.5	nM	PubChem BioAssay data set
NPT52	Individual protein	Pyruvate kinase isozymes M1/M2	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT53	Individual protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT45	Individual protein	Ubiquitin carboxyl-terminal hydrolase 2	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	2908.1	nM	PubChem BioAssay data set
NPT443	Individual protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT5	Individual protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT5	Individual protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	1888.8	nM	PubChem BioAssay data set
NPT62	Individual protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	47.8	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	580.2	nM	PubChem BioAssay data set
NPT439	Individual protein	Butyrylcholinesterase	Homo sapiens	IC50	=	7080.0	nM	PMID[32454229]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT550	Cell line	T-24	Homo sapiens	Activity	=	639.2	U/mg	PMID[20980080]
NPT65	Cell line	HepG2	Homo sapiens	Potency	n.a.	2818.4	nM	PubChem BioAssay data set
NPT71	Cell line	HEK293	Homo sapiens	Potency	n.a.	1031.8	nM	PubChem BioAssay data set
NPT519	Cell line	SH-SY5Y	Homo sapiens	Potency	n.a.	3548.1	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	IC50	=	610.0	nM	PMID[28621943]
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	15.0	ug.mL-1	PMID[8904847]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	16944.1	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	6745.6	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	10000.0	nM	PMID[33007663]
NPT1128	Organism	Prevotella intermedia	Prevotella intermedia	MIC	=	2.0	ug.mL-1	PMID[8904847]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Potency	=	461.1	nM	PubChem BioAssay data set
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	930.0	nM	DOI[10.1039/C3MD00149K]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	890.0	nM	DOI[10.1039/C3MD00149K]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	1000.0	nM	DOI[10.1039/C3MD00149K]
NPT2709	Organism	Bacillus subtilis subsp. subtilis str. 168	Bacillus subtilis subsp. subtilis str. 168	MIC	=	10000.0	nM	PMID[23539337]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1510.0	nM	PMID[27887841]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	92.3	%	PMID[27887841]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	530.0	nM	PMID[27887841]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	88.5	%	PMID[27887841]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	8.0	ug.mL-1	PMID[28633894]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	8.0	ug.mL-1	PMID[28633894]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	2.0	ug.mL-1	PMID[34340044]
NPT2642	Organism	Bacillus pumilus	Bacillus pumilus	MIC	=	4.0	ug.mL-1	PMID[34340044]
NPT2642	Organism	Bacillus pumilus	Bacillus pumilus	MBC	=	32.0	ug ml-1	PMID[34340044]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	2.0	ug.mL-1	PMID[34340044]
NPT2642	Organism	Bacillus pumilus	Bacillus pumilus	Ratio	=	8.0	n.a.	PMID[34340044]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MBC	>	128.0	ug ml-1	PMID[34340044]
NPT1127	Organism	Porphyromonas gingivalis	Porphyromonas gingivalis	MIC	=	15.0	ug.mL-1	PMID[9644074]
NPT1127	Organism	Porphyromonas gingivalis	Porphyromonas gingivalis	MIC	=	2.0	ug.mL-1	PMID[8904847]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	34000.0	nM	PMID[22182580]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	34.0	uM	PMID[22182580]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	8500.0	nM	PMID[22182580]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MBC	=	34.0	uM	PMID[22182580]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	EC50	=	24500.0	nM	PMID[22182580]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	EC50	=	4400.0	nM	PMID[22182580]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC90	=	16.0	ug.mL-1	PMID[23127490]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC90	=	8.0	ug.mL-1	PMID[23127490]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	2.0	ug.mL-1	PMID[23127490]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	16.0	ug.mL-1	PMID[23314053]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	8.0	ug.mL-1	PMID[23314053]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[23314053]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC=>90	=	16.0	ug ml-1	PMID[23481648]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC=>90	=	8.0	ug ml-1	PMID[23481648]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC=>90	=	2.0	ug ml-1	PMID[23481648]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	128.0	ug.mL-1	PMID[28633894]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	128.0	ug.mL-1	PMID[28633894]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8.0	ug.mL-1	PMID[28633894]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4.0	ug.mL-1	PMID[28633894]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	64.0	ug.mL-1	PMID[28633894]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Ratio	=	32.0	n.a.	PMID[34340044]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8.0	ug.mL-1	PMID[34340044]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MBC	>	64.0	ug ml-1	PMID[34340044]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4.0	ug.mL-1	PMID[34340044]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	32.0	ug.mL-1	PMID[34340044]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Ratio	=	16.0	n.a.	PMID[34340044]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	8.0	ug.mL-1	PMID[34340044]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	>	64.0	ug ml-1	PMID[34340044]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	128.0	ug ml-1	PMID[34340044]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32.0	ug.mL-1	PMID[34340044]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[34340044]
NPT28513	Organism	Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC	=	24.5	ug.mL-1	PMID[35168150]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	16.0	ug.mL-1	PMID[34340044]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	64.0	ug.mL-1	PMID[34340044]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1457.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1310.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10590.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2660.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	6740	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	15089	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1835.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2984.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	8412.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1635.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	21313.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	919.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	6682.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2614.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	11883.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	9520.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10682.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2113.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	580.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1496	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1299.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	21131.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	13333.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1168	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1470.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	4609	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2076.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1834.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3661.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	6007	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	465	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	14575	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2933.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1635.3	nM	PubChem BioAssay data set
NPT1129	Organism	Actinomyces viscosus	Actinomyces viscosus	MIC	=	15.0	ug.mL-1	PMID[8904847]
NPT2	Others	Unspecified	n.a.	Potency	=	1995.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7307.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Ratio	=	4.0	n.a.	PMID[22182580]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3219.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	>	121805.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	51832.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	14125.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1299.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	8912.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	5011.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3162.3	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.	AC50	n.a.	17782.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	575.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	970.46	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	525.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	378.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	316.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	264.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	537.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	n.a.	40000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	349.8	nM	PubChem BioAssay data set
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MBC	>	64.0	ug ml-1	PMID[34340044]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	32.0	ug.mL-1	PMID[34340044]
NPT28751	Organism	Mycolicibacterium aurum	Mycolicibacterium aurum	MIC	=	24.5	ug.mL-1	PMID[35168150]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	64.0	ug.mL-1	PMID[34340044]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT938	Organism	Cavia porcellus	Cavia porcellus	Relaxation	=	-89.0	%	PMID[9871602]

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 NPC46451 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	41943
0.1-0.2	7617
0.2-0.3	279
0.3-0.4	10
0.4-0.5	0
0.5-0.6	0
0.6-0.7	5
0.7-0.8	0
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8627	High Similarity	NPC100079
0.8627	High Similarity	NPC23614
0.8462	Intermediate Similarity	NPC602221
0.6724	Remote Similarity	NPC604713
0.6545	Remote Similarity	NPC271215
0.65	Remote Similarity	NPC604320
0.6429	Remote Similarity	NPC149471
0.6271	Remote Similarity	NPC611429

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC46451 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7810
0.1-0.2	1329
0.2-0.3	10
0.3-0.4	0
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	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD3763	Phase 2

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