NPASS Compound

Natural Product: NPC179787

Natural Product ID	NPC179787
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Harman
IUPAC Name	1-methyl-9H-pyrido[3,4-b]indole
Synonyms	harman; Harmane
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL12014
PubChem CID	5281404
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000279] Alkaloids and derivatives [CHEMONTID:0001140] Harmala 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 24 26 0 0 0 0 0 0 0 0999 V2000 -3.2714 1.1897 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 0.0371 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 0.1840 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -0.8766 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -2.1157 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 -2.2410 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 -1.1880 0.1921 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0808 -0.4427 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 -1.0370 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -0.3141 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 1.0318 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 1.6220 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 0.9062 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 1.2458 0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 1.6507 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 1.9871 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 0.8628 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -2.9567 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 -3.1892 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -2.0795 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 -0.7529 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 1.6032 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 2.6781 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 2.1948 0.5698 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 2 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 7 2 1 0 13 8 1 0 14 3 1 0 1 15 1 0 1 16 1 0 1 17 1 0 5 18 1 0 6 19 1 0 9 20 1 0 10 21 1 0 11 22 1 0 12 23 1 0 14 24 1 0 M END

Standard InCHIKey	PSFDQSOCUJVVGF-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
SMILES	Cc1c2c(ccn1)c1ccccc1[nH]2

Calculated Properties

Physi-Chem Properties

Molecular Weight:	182.08	Volume:	196.614 ? Van der Waals volume.
Dense:	0.926	LogP:	3.335 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.907 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.842 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	0.0	Rigid Bonds:	15.0
TPSA:	28.68 ? Topological Polar Surface Area.	H-Bond Acceptor:	2.0
H-Bond Donor:	1.0	Rings:	3.0
Heavy Atoms:	2.0

MedChem Properties

QED Drug-Likeness Score:	0.568	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.017	Fsp³:	0.083
MCE-18:	14.0 ? 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:	Accepted	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.199	Fluc inhibitor:	0.155 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.853 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.209 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.045	Promiscuous compounds:	0.877

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.701	MDCK Permeability:	-4.632
Pgp-inhibitor:	0.021	Pgp-substrate:	0.17
PAMPA:	0.196 ? 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):	0.0
20% Bioavailability (F20%):	0.012	30% Bioavailability (F30%):	0.066
50% Bioavailability (F50%):	0.234

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.841	MRP1:	0.983
Plasma Protein Binding (PPB):	93.982%	Volume Distribution (VD):	0.063
Fu:	4.776% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.983
OATP1B3 inhibitor:	0.984	BCRP inhibitor:	0.017
BSEP inhibitor:	0.974

ADMET: Metabolism

CYP1A2-inhibitor:	0.997	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.995	CYP2C19-substrate:	0.005
CYP2C9-inhibitor:	0.997	CYP2C9-substrate:	0.999
CYP2D6-inhibitor:	0.996	CYP2D6-substrate:	0.768
CYP3A4-inhibitor:	0.994	CYP3A4-substrate:	0.005
CYP2B6-substrate:	0.031	CYP2C8-inhibitor:	0.626
HLM stability:	0.704 ? 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):

9.082

Half-life (T1/2):

1.271

ADMET: Toxicity

hERG Blockers:	0.25	hERG Blockers (10um):	0.567
Human Hepatotoxicity (H-HT):	0.68	Drug-induced Liver Injury (DILI):	0.805
AMES Toxicity:	0.805	Rat Oral Acute Toxicity:	0.724
Maximum Recommended Daily Dose:	0.604	Skin Sensitization:	0.693
Carcinogencity:	0.799	Eye Corrosion:	0.018
Eye Irritation:	0.977	Respiratory Toxicity:	0.917
Drug-induced Neurotoxicity:	0.768	Ototoxicity:	0.452
Hematotoxicity:	0.524	Drug-induced Nephrotoxicity:	0.719
Genotoxicity:	0.5	RPMI-8226 Immunitoxicity:	0.087
A549 Cytotoxicity:	0.196	Hek293 Cytotoxicity:	0.364
BCF:	1.414 ? 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:	3.676 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.371 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.241 ? 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
NPO13456	Symplocos racemosa	Species	Symplocaceae	Eukaryota	n.a.	stem	n.a.	DOI[10.1016/j.phytol.2008.02.001]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10869194]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[11141122]
NPO30753	Symplocos setchuensis	Species	Symplocaceae	Eukaryota	stems	n.a.	n.a.	PMID[11473435]
NPO30753	Symplocos setchuensis	Species	Symplocaceae	Eukaryota	n.a.	stem	n.a.	PMID[11473435]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	PMID[12932131]
NPO25302	Viola philippica	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14519932]
NPO13608	Plumbago zeylanica	Species	Plumbaginaceae	Eukaryota	n.a.	root	n.a.	PMID[16078700]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	fruit	n.a.	PMID[16417304]
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota	roots	n.a.	n.a.	PMID[16989524]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	branch	n.a.	PMID[17202693]
NPO2833	Cribricellina cribraria	Species	Catenicellidae	Eukaryota	n.a.	n.a.	n.a.	PMID[1791472]
NPO25419	Pterocella vesiculosa	Species	n.a.	n.a.	n.a.	New Zealand	n.a.	PMID[18052329]
NPO25419	Pterocella vesiculosa	Species	n.a.	n.a.	n.a.	Alderman Islands off the North Island of New Zealand	n.a.	PMID[18052329]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	leaves	n.a.	n.a.	PMID[18588343]
NPO25419	Pterocella vesiculosa	Species	n.a.	n.a.	n.a.	New Zealand	n.a.	PMID[19220033]
NPO25419	Pterocella vesiculosa	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[19220033]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19331340]
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2026709]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20460582]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21608987]
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[22863942]
NPO13608	Plumbago zeylanica	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23848163]
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[24042007]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	PMID[25172746]
NPO28287	Magnaporthe oryzae	Species	Magnaporthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26258762]
NPO22126	Penicillium funiculosum	Species	Trichocomaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27359163]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27700077]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[28128938]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28225280]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31789520]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31804070]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37570937]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38358042]
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38838926]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38971075]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6736972]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8910532]
NPO3808	Elaeagnus angustifolia	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15308	Stigma croci	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13608	Plumbago zeylanica	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4567	Senecio chrysocoma	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO318	Glycosmis trichanthera	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16405	Uncaria nervosa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18714	Rauvolfia verticillata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1603	Monostroma nitidum	Species	Monostromataceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6773	Bryoria implexa	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28287	Magnaporthe oryzae	Species	Magnaporthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3641	Polyporus tuberaster	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16391	Protea neriifolia	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25302	Viola philippica	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17761	Ophiorrhiza japonica	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1034	Ophiorrhiza liukiuensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4763	Uncaria elliptica	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14694	Sickingia williamsii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16419	Rumex chalepensis	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22126	Penicillium funiculosum	Species	Trichocomaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13456	Symplocos racemosa	Species	Symplocaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10315	Cestrum parqui	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25419	Pterocella vesiculosa	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2296	Agaricus arvensis	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	Bark	n.a.	n.a.	Database[FooDB]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	Fruit Juice	n.a.	n.a.	Database[FooDB]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Resin, Exudate, Sap	n.a.	n.a.	Database[FooDB]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Tissue Culture	n.a.	n.a.	Database[FooDB]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10088	Uncaria attenuata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16405	Uncaria nervosa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15308	Stigma croci	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4763	Uncaria elliptica	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9455	Uncaria orientalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1034	Ophiorrhiza liukiuensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3808	Elaeagnus angustifolia	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13608	Plumbago zeylanica	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17761	Ophiorrhiza japonica	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18714	Rauvolfia verticillata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27458	Uncaria acida	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13456	Symplocos racemosa	Species	Symplocaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9077	Uncaria lanosa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10815	Uncaria borneensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20945	Uncaria callophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20369	Uncaria canescens	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1898	Uncaria barbata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO27458	Uncaria acida	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3808	Elaeagnus angustifolia	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20369	Uncaria canescens	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9077	Uncaria lanosa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15308	Stigma croci	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13608	Plumbago zeylanica	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9455	Uncaria orientalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10088	Uncaria attenuata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1034	Ophiorrhiza liukiuensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20945	Uncaria callophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13456	Symplocos racemosa	Species	Symplocaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18714	Rauvolfia verticillata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4763	Uncaria elliptica	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16405	Uncaria nervosa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1898	Uncaria barbata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17761	Ophiorrhiza japonica	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10815	Uncaria borneensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25302	Viola philippica	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1603	Monostroma nitidum	Species	Monostromataceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3808	Elaeagnus angustifolia	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16419	Rumex chalepensis	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25302	Viola philippica	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO19160	Klasea quinquefolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6773	Bryoria implexa	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25302	Viola philippica	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1603	Monostroma nitidum	Species	Monostromataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4468	Cuspidaria pterocarpa	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9282	Stereocaulon colensoi	Species	Stereocaulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28287	Magnaporthe oryzae	Species	Magnaporthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO907	Dictyostelium purpureum	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3641	Polyporus tuberaster	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14694	Sickingia williamsii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO13608	Plumbago zeylanica	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22126	Penicillium funiculosum	Species	Trichocomaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6849	Lomatia arborescens	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16391	Protea neriifolia	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10315	Cestrum parqui	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3254	Fusarium caucasicum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11596	Lomatia ilicifolia	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3808	Elaeagnus angustifolia	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10815	Uncaria borneensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10334	Andropogon polyneuros	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4763	Uncaria elliptica	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25419	Pterocella vesiculosa	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO318	Glycosmis trichanthera	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2296	Agaricus arvensis	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16419	Rumex chalepensis	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4567	Senecio chrysocoma	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10499	Haplopappus paucidentatus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9077	Uncaria lanosa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20945	Uncaria callophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9455	Uncaria orientalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16405	Uncaria nervosa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1034	Ophiorrhiza liukiuensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17761	Ophiorrhiza japonica	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13456	Symplocos racemosa	Species	Symplocaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10088	Uncaria attenuata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20369	Uncaria canescens	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1085	Peganum harmala	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2833	Cribricellina cribraria	Species	Catenicellidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27458	Uncaria acida	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	48
Ki	5
Inhibition	16
Activity	74
Potency	70
AC50	6
Tm	1
Delta Tm	1
ED50	12
EC50	2
MIC	9
MID	3

Activity Type	# Activity
Individual protein	151
Cell line	26
Protein complex group	1
Organism	33
Protein complex	7
Protein-protein interaction	1
Nucleic acid	2
Single protein	1
Others	20
Non-molecular	5

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	Ki	=	86000.0	nM	PMID[8487254]
NPT3240	Individual protein	Cyclin-dependent kinase 5	Homo sapiens	Inhibition	=	65.0	%	PMID[11909733]
NPT1371	Individual protein	Cyclin-dependent kinase 2	Homo sapiens	Inhibition	=	47.0	%	PMID[11909733]
NPT3107	Individual protein	Rho-associated protein kinase 2	Homo sapiens	Activity	=	104.0	%	PMID[17850214]
NPT1616	Individual protein	MAP kinase p38 beta	Homo sapiens	Activity	=	90.0	%	PMID[17850214]
NPT1614	Individual protein	MAP kinase p38 delta	Homo sapiens	Activity	=	90.0	%	PMID[17850214]
NPT1615	Individual protein	MAP kinase p38 gamma	Homo sapiens	Activity	=	97.0	%	PMID[17850214]
NPT1695	Individual protein	Serine/threonine-protein kinase PAK 4	Homo sapiens	Activity	=	103.0	%	PMID[17850214]
NPT1696	Individual protein	Serine/threonine-protein kinase PAK7	Homo sapiens	Activity	=	97.0	%	PMID[17850214]
NPT1697	Individual protein	Serine/threonine-protein kinase PAK6	Homo sapiens	Activity	=	105.0	%	PMID[17850214]
NPT1699	Individual protein	3-phosphoinositide dependent protein kinase-1	Homo sapiens	Activity	=	90.0	%	PMID[17850214]
NPT1265	Individual protein	Serine/threonine-protein kinase PIM1	Homo sapiens	Activity	=	94.0	%	PMID[17850214]
NPT1700	Individual protein	Serine/threonine-protein kinase PIM2	Homo sapiens	Activity	=	85.0	%	PMID[17850214]
NPT1701	Individual protein	Serine/threonine-protein kinase PIM3	Homo sapiens	Activity	=	80.0	%	PMID[17850214]
NPT1703	Individual protein	cAMP-dependent protein kinase alpha-catalytic subunit	Homo sapiens	Activity	=	95.0	%	PMID[17850214]
NPT1430	Individual protein	Serine/threonine-protein kinase AKT2	Homo sapiens	Activity	=	91.0	%	PMID[17850214]
NPT182	Individual protein	Protein kinase C alpha	Homo sapiens	Activity	=	90.0	%	PMID[17850214]
NPT3455	Individual protein	Protein kinase C zeta	Homo sapiens	Activity	=	89.0	%	PMID[17850214]
NPT3291	Individual protein	Serine/threonine-protein kinase SRPK1	Homo sapiens	Activity	=	81.0	%	PMID[17850214]
NPT3106	Individual protein	Ribosomal protein S6 kinase alpha 1	Homo sapiens	Activity	=	98.0	%	PMID[17850214]
NPT1705	Individual protein	Ribosomal protein S6 kinase alpha 3	Homo sapiens	Activity	=	94.0	%	PMID[17850214]
NPT1611	Individual protein	Ribosomal protein S6 kinase 1	Homo sapiens	Activity	=	94.0	%	PMID[17850214]
NPT1448	Individual protein	Serine/threonine-protein kinase Sgk1	Homo sapiens	Activity	=	86.0	%	PMID[17850214]
NPT2626	Individual protein	Myosin light chain kinase, smooth muscle	Homo sapiens	Activity	=	100.0	%	PMID[17850214]
NPT1433	Individual protein	Serine/threonine-protein kinase Aurora-B	Homo sapiens	Activity	=	106.0	%	PMID[17850214]
NPT3206	Individual protein	Serine/threonine-protein kinase Aurora-C	Homo sapiens	Activity	=	87.0	%	PMID[17850214]
NPT3344	Individual protein	BR serine/threonine-protein kinase 2	Homo sapiens	Activity	=	101.0	%	PMID[17850214]
NPT3232	Individual protein	CaM kinase I alpha	Homo sapiens	Activity	=	91.0	%	PMID[17850214]
NPT3248	Individual protein	CaM-kinase kinase alpha	Homo sapiens	Activity	=	86.0	%	PMID[17850214]
NPT1678	Individual protein	CaM-kinase kinase beta	Homo sapiens	Activity	=	93.0	%	PMID[17850214]
NPT1608	Individual protein	Serine/threonine-protein kinase Chk1	Homo sapiens	Activity	=	99.0	%	PMID[17850214]
NPT1680	Individual protein	Serine/threonine-protein kinase Chk2	Homo sapiens	Activity	=	92.0	%	PMID[17850214]
NPT3266	Individual protein	Casein kinase I delta	Homo sapiens	Activity	=	99.0	%	PMID[17850214]
NPT3113	Individual protein	Tyrosine-protein kinase CSK	Homo sapiens	Activity	=	81.0	%	PMID[17850214]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	Activity	=	44.0	%	PMID[17850214]
NPT3399	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 2	Homo sapiens	Activity	=	83.0	%	PMID[17850214]
NPT3460	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 3	Homo sapiens	Activity	=	72.0	%	PMID[17850214]
NPT1344	Individual protein	Serine/threonine-protein kinase EEF2K	Homo sapiens	Activity	=	101.0	%	PMID[17850214]
NPT281	Individual protein	MAP kinase ERK1	Homo sapiens	Activity	=	107.0	%	PMID[17850214]
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Activity	=	95.0	%	PMID[17850214]
NPT3363	Individual protein	Mitogen-activated protein kinase 15	Homo sapiens	Activity	=	70.0	%	PMID[17850214]
NPT3331	Individual protein	Serine/threonine-protein kinase MST2	Homo sapiens	Activity	=	81.0	%	PMID[17850214]
NPT1658	Individual protein	Serine/threonine-protein kinase NEK2	Homo sapiens	Activity	=	79.0	%	PMID[17850214]
NPT1657	Individual protein	Serine/threonine-protein kinase NEK6	Homo sapiens	Activity	=	90.0	%	PMID[17850214]
NPT3284	Individual protein	Serine/threonine-protein kinase NEK7	Homo sapiens	Activity	=	105.0	%	PMID[17850214]
NPT283	Individual protein	MAP kinase p38 alpha	Homo sapiens	Activity	=	74.0	%	PMID[17850214]
NPT3432	Individual protein	Homeodomain-interacting protein kinase 2	Homo sapiens	Activity	=	104.0	%	PMID[17850214]
NPT3409	Individual protein	Homeodomain-interacting protein kinase 3	Homo sapiens	Activity	=	104.0	%	PMID[17850214]
NPT1426	Individual protein	c-Jun N-terminal kinase 1	Homo sapiens	Activity	=	92.0	%	PMID[17850214]
NPT1427	Individual protein	c-Jun N-terminal kinase 2	Homo sapiens	Activity	=	84.0	%	PMID[17850214]
NPT3207	Individual protein	c-Jun N-terminal kinase 3	Homo sapiens	Activity	=	89.0	%	PMID[17850214]
NPT1441	Individual protein	MAP kinase-activated protein kinase 2	Homo sapiens	Activity	=	109.0	%	PMID[17850214]
NPT3461	Individual protein	MAP kinase-activated protein kinase 3	Homo sapiens	Activity	=	104.0	%	PMID[17850214]
NPT3280	Individual protein	Serine/threonine-protein kinase c-TAK1	Homo sapiens	Activity	=	128.0	%	PMID[17850214]
NPT3282	Individual protein	Maternal embryonic leucine zipper kinase	Homo sapiens	Activity	=	82.0	%	PMID[17850214]
NPT3283	Individual protein	MAP kinase-interacting serine/threonine-protein kinase MNK1	Homo sapiens	Activity	=	82.0	%	PMID[17850214]
NPT3213	Individual protein	MAP kinase signal-integrating kinase 2	Homo sapiens	Activity	=	112.0	%	PMID[17850214]
NPT1613	Individual protein	Ribosomal protein S6 kinase alpha 5	Homo sapiens	Activity	=	91.0	%	PMID[17850214]
NPT3364	Individual protein	Protein kinase C mu	Homo sapiens	Activity	=	88.0	%	PMID[17850214]
NPT1612	Individual protein	MAP kinase-activated protein kinase 5	Homo sapiens	Activity	=	84.0	%	PMID[17850214]
NPT3357	Individual protein	Protein kinase N2	Homo sapiens	Activity	=	85.0	%	PMID[17850214]
NPT163	Individual protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	=	1995.3	nM	PubChem BioAssay data set
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT210	Individual protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	100000.0	nM	PubChem BioAssay data set
NPT150	Individual protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	1995.3	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	22387.2	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
NPT1416	Individual protein	Neuropeptide S receptor	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	10000.0	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	=	3981.1	nM	PubChem BioAssay data set
NPT1139	Individual protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	10000.0	nM	PubChem BioAssay data set
NPT208	Individual protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	1258.93	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	3981.07	nM	PubChem BioAssay data set
NPT208	Individual protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	630.96	nM	PubChem BioAssay data set
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	Inhibition	=	43.54	%	PMID[22425563]
NPT178	Individual protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	7.7	%	PMID[25819098]
NPT3114	Individual protein	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Homo sapiens	IC50	>	1800.0	nM	PMID[33528252]
NPT2961	Individual protein	Tryptophan 2,3-dioxygenase	Homo sapiens	Inhibition	=	85.0	%	PMID[35938398]
NPT2961	Individual protein	Tryptophan 2,3-dioxygenase	Homo sapiens	IC50	=	6310.0	nM	PMID[35938398]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	IC50	=	29.0	nM	PMID[33528252]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	>	10000.0	nM	PMID[33528252]
NPT143	Individual protein	DNA topoisomerase I	Homo sapiens	ED50	=	23.8	ug ml-1	PMID[33684825]
NPT1078	Individual protein	Indoleamine 2,3-dioxygenase	Homo sapiens	Inhibition	=	34.0	%	PMID[35938398]
NPT58	Individual protein	Bloom syndrome protein	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	99.56	%	PMID[23571415]
NPT3575	Individual protein	Chitinase	Onchocerca volvulus	IC50	=	7330.0	nM	PMID[25815157]
NPT29497	Protein complex group	GABA-A receptor; anion channel	Homo sapiens	IC50	=	2500.0	nM	PMID[33528252]
NPT996	Protein complex	GABA-A receptor; anion channel	Homo sapiens	IC50	=	12302.69	nM	PMID[9435905]
NPT3813	Individual protein	Tyrosine-protein kinase SRC	Gallus gallus	Activity	=	83.0	%	PMID[17850214]
NPT3814	Protein complex	Cyclin-dependent kinase 2/cyclin A	Homo sapiens	Activity	=	103.0	%	PMID[17850214]
NPT1609	Protein complex	Casein kinase II	Homo sapiens	Activity	=	85.0	%	PMID[17850214]
NPT981	Individual protein	Inhibitor of nuclear factor kappa B kinase beta subunit	Homo sapiens	Activity	=	76.0	%	PMID[17850214]
NPT491	Individual protein	Dual specificity mitogen-activated protein kinase kinase 1	Homo sapiens	Activity	=	90.0	%	PMID[17850214]
NPT831	Individual protein	Serine/threonine-protein kinase PLK1	Homo sapiens	Activity	=	81.0	%	PMID[17850214]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT791	Individual protein	Cruzipain	Trypanosoma cruzi	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT791	Individual protein	Cruzipain	Trypanosoma cruzi	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT95	Individual protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	21192.3	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	56234.1	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	100000.0	nM	PubChem BioAssay data set
NPT698	Individual protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	15003.0	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	79432.8	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	19952.6	nM	PubChem BioAssay data set
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	81.51	%	PMID[23571415]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	71.52	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-4.98	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-27.15	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT728	Individual protein	Serine/threonine-protein kinase AKT	Homo sapiens	Activity	=	104.0	%	PMID[17850214]
NPT591	Individual protein	Glycogen synthase kinase-3 beta	Homo sapiens	Activity	=	108.0	%	PMID[17850214]
NPT3815	Individual protein	Tyrosine-protein kinase LCK	Mus musculus	Activity	=	93.0	%	PMID[17850214]
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	562.3	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	100000.0	nM	PubChem BioAssay data set
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	IC50	=	20910.0	nM	PMID[22425563]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	83.19	%	PMID[22425563]
NPT805	Protein complex	GABA-A receptor; anion channel	Rattus norvegicus	IC50	=	12387.97	nM	PMID[8411009]
NPT805	Protein complex	GABA-A receptor; anion channel	Rattus norvegicus	Ki	=	12400.0	nM	PMID[6127411]
NPT805	Protein complex	GABA-A receptor; anion channel	Rattus norvegicus	IC50	=	12400.0	nM	PMID[2167977]
NPT991	Individual protein	Trypanothione reductase	Trypanosoma cruzi	Inhibition	=	10.0	%	PMID[18558492]
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT442	Individual protein	Ferritin light chain	Equus caballus	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT442	Individual protein	Ferritin light chain	Equus caballus	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT442	Individual protein	Ferritin light chain	Equus caballus	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT62	Individual protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	756.9	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	9196.2	nM	PubChem BioAssay data set
NPT5016	Individual protein	DNA repair and recombination protein RAD54-like	Homo sapiens	AC50	n.a.	58370.0	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	7079.5	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT1881	Nucleic acid	Calf thymus DNA	Bos taurus	Tm	=	65.0	degrees C	PMID[27567367]
NPT1881	Nucleic acid	Calf thymus DNA	Bos taurus	Delta Tm	=	4.0	degrees C	PMID[27567367]
NPT439	Individual protein	Butyrylcholinesterase	Homo sapiens	IC50	>	10000.0	nM	PMID[33528252]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell line	KB	Homo sapiens	ED50	=	8.9	ug ml-1	PMID[10612592]
NPT81	Cell line	A549	Homo sapiens	ED50	=	9.3	ug ml-1	PMID[10612592]
NPT308	Cell line	CAKI-1	Homo sapiens	ED50	=	8.0	ug ml-1	PMID[10612592]
NPT83	Cell line	MCF7	Homo sapiens	ED50	=	19.0	ug ml-1	PMID[10612592]
NPT309	Cell line	1A9	Homo sapiens	ED50	=	6.1	ug ml-1	PMID[10612592]
NPT147	Cell line	SK-MEL-2	Homo sapiens	ED50	>	20.0	ug ml-1	PMID[10612592]
NPT1535	Cell line	U-87 MG	Homo sapiens	ED50	=	19.0	ug ml-1	PMID[10612592]
NPT2192	Cell line	HEL	Homo sapiens	ED50	=	9.8	ug ml-1	PMID[10612592]
NPT91	Cell line	KB	Homo sapiens	ED50	=	16.5	ug ml-1	PMID[10612592]
NPT91	Cell line	KB	Homo sapiens	ED50	=	17.5	ug ml-1	PMID[10612592]
NPT91	Cell line	KB	Homo sapiens	ED50	=	15.0	ug ml-1	PMID[10612592]
NPT759	Cell line	H9	Homo sapiens	IC50	=	111500.0	nM	PMID[11473435]
NPT168	Cell line	P388	Mus musculus	IC50	=	25.0	ug.mL-1	PMID[1791472]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	115000.0	nM	PMID[18952426]
NPT181	Cell line	Bel-7402	Homo sapiens	IC50	=	151000.0	nM	PMID[18952426]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	186000.0	nM	PMID[18952426]
NPT547	Cell line	BGC-823	Homo sapiens	IC50	=	215000.0	nM	PMID[18952426]
NPT168	Cell line	P388	Mus musculus	IC50	>	12.5	ug.mL-1	PMID[19220033]
NPT1970	Cell line	THP-1	Homo sapiens	IC50	=	121000.0	nM	PMID[19781948]
NPT65	Cell line	HepG2	Homo sapiens	Potency	n.a.	2238.7	nM	PubChem BioAssay data set
NPT165	Cell line	HeLa	Homo sapiens	IC50	>	100000.0	nM	DOI[10.1039/C5MD00581G]
NPT81	Cell line	A549	Homo sapiens	IC50	>	100000.0	nM	DOI[10.1039/C5MD00581G]
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	100000.0	nM	DOI[10.1039/C5MD00581G]
NPT116	Cell line	HL-60	Homo sapiens	IC50	>	10000.0	nM	PMID[28128938]
NPT306	Cell line	PC-3	Homo sapiens	IC50	>	10000.0	nM	PMID[28128938]
NPT515	Cell line	SGC-7901	Homo sapiens	IC50	>	10000.0	nM	PMID[28128938]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	7100.0	nM	PMID[19781948]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	12100.0	nM	PMID[19781948]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	12589.25	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	10000.0	nM	PMID[19734910]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.85	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.5	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT29853	Organism	Bipolaris maydis	Bipolaris maydis	Activity	=	36.4	%	PMID[34954591]
NPT28471	Organism	Trichophyton interdigitale	Trichophyton interdigitale	MIC	=	200.0	ug.mL-1	PMID[34954591]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	7.5	ug	PMID[1791472]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	1.9	ug	PMID[1791472]
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	=	3.7	ug	PMID[1791472]
NPT1223	Organism	Amorphotheca resinae	Amorphotheca resinae	MIC	=	15.0	ug	PMID[1791472]
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MID	=	3.7	ug ml-1	PMID[19220033]
NPT20	Organism	Candida albicans	Candida albicans	MID	=	1.9	ug ml-1	PMID[19220033]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MID	=	7.5	ug ml-1	PMID[19220033]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	130000.0	nM	PMID[20329729]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	14400.0	nM	PMID[19258267]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	130000.0	nM	PMID[21983333]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	270.0	nM	PMID[24980054]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	19200.0	nM	PMID[24980054]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	19200.0	nM	PMID[24980054]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	270.0	nM	PMID[24980054]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	100000.0	nM	DOI[10.1039/C5MD00581G]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	583000.0	ug.mL-1	PMID[34954591]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	10700.0	nM	PMID[11473435]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	60.0	ug	PMID[1791472]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	60.0	ug	PMID[1791472]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1000.0	ug.mL-1	PMID[30317023]
NPT2	Others	Unspecified	n.a.	Activity	=	27.0	pg/microg/hr	PMID[17583514]
NPT2	Others	Unspecified	n.a.	Activity	=	20.0	pg/microg/hr	PMID[17583514]
NPT2	Others	Unspecified	n.a.	Activity	=	37.0	pg/microg/hr	PMID[17583514]
NPT2	Others	Unspecified	n.a.	Ki	=	36.0	nM	PMID[17583514]
NPT2	Others	Unspecified	n.a.	Ki	=	54.0	nM	PMID[17583514]
NPT2	Others	Unspecified	n.a.	Ki	>	12000.0	nM	PMID[17583514]
NPT2	Others	Unspecified	n.a.	IC50	=	12302.69	nM	DOI[10.1007/s00044-008-9111-6]
NPT2	Others	Unspecified	n.a.	Activity	=	102.0	%	PMID[17850214]
NPT2	Others	Unspecified	n.a.	Activity	=	112.0	%	PMID[17850214]
NPT2	Others	Unspecified	n.a.	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	1000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	16360.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2818.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	19952.6	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.	15848.9	nM	PubChem BioAssay data set
NPT2705	Organism	Alternaria solani	Alternaria solani	Activity	=	68.4	%	PMID[34954591]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC179787 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	44609
0.1-0.2	4468
0.2-0.3	544
0.3-0.4	155
0.4-0.5	51
0.5-0.6	17
0.6-0.7	10
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
0.7209	Intermediate Similarity	NPC201380
0.7045	Intermediate Similarity	NPC102755
0.7045	Intermediate Similarity	NPC48938
0.6889	Remote Similarity	NPC191415
0.6889	Remote Similarity	NPC489495
0.6889	Remote Similarity	NPC489494
0.6739	Remote Similarity	NPC284678
0.6739	Remote Similarity	NPC604932
0.6596	Remote Similarity	NPC266249
0.6596	Remote Similarity	NPC489496
0.6444	Remote Similarity	NPC603809
0.617	Remote Similarity	NPC175899
0.6078	Remote Similarity	NPC123839
0.5918	Remote Similarity	NPC232727
0.5918	Remote Similarity	NPC176538
0.5849	Remote Similarity	NPC489497
0.5849	Remote Similarity	NPC62749
0.5682	Remote Similarity	NPC63545
0.5636	Remote Similarity	NPC116555
0.5636	Remote Similarity	NPC470204
0.5636	Remote Similarity	NPC240258
0.5536	Remote Similarity	NPC470500
0.5536	Remote Similarity	NPC205043
0.5439	Remote Similarity	NPC27041
0.5439	Remote Similarity	NPC470203
0.5439	Remote Similarity	NPC608638
0.5385	Remote Similarity	NPC44773
0.5345	Remote Similarity	NPC470502
0.5294	Remote Similarity	NPC141454
0.5254	Remote Similarity	NPC174489

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC179787 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7072
0.1-0.2	2002
0.2-0.3	74
0.3-0.4	2
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