NPASS Compound

Natural Product: NPC281398

Natural Product ID	NPC281398
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Tanshinone Iia
IUPAC Name	1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Synonyms	Tanshinone IIA
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL187266
PubChem CID	164676
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001551] Diterpenoids [CHEMONTID:0002548] Tanshinones, isotanshinones, and derivatives

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

Chemical Representations

RDKit 3D 40 43 0 0 0 0 0 0 0 0999 V2000 1.0245 -2.7889 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 -1.6201 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -0.4648 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7892 -0.6194 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 -1.9804 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 -1.9146 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -0.8833 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0483 0.4617 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 0.5272 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 1.7714 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3959 1.9094 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 0.7751 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 0.9907 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -0.0871 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 -1.4323 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -2.4253 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 0.4432 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 -0.3847 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 1.8107 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 2.1066 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6626 0.5367 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 1.5283 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 -2.4699 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 -2.6143 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 -2.9161 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -1.6088 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -0.8778 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4165 -0.9684 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 2.6730 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 2.8937 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9126 -1.2923 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8715 0.1857 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 -0.7441 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 2.5103 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 -0.1352 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0729 1.5768 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 0.2484 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 1.1776 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 2.5163 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 1.5853 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 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 14 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 8 21 1 0 8 22 1 0 15 2 1 0 12 3 1 0 20 13 1 0 9 4 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 7 28 1 0 10 29 1 0 11 30 1 0 18 31 1 0 18 32 1 0 18 33 1 0 19 34 1 0 21 35 1 0 21 36 1 0 21 37 1 0 22 38 1 0 22 39 1 0 22 40 1 0 M END

Standard InCHIKey	HYXITZLLTYIPOF-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
SMILES	O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)co2)(C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	294.13	Volume:	310.87 ? Van der Waals volume.
Dense:	0.946	LogP:	3.646 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.223 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.078 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	0.0	Rigid Bonds:	22.0
TPSA:	47.28 ? Topological Polar Surface Area.	H-Bond Acceptor:	3.0
H-Bond Donor:	0.0	Rings:	4.0
Heavy Atoms:	3.0

MedChem Properties

QED Drug-Likeness Score:	0.682	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.956	Fsp³:	0.368
MCE-18:	55.385 ? 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:	1
Colloidal aggregators:	0.344	Fluc inhibitor:	0.214 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.741 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.746 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.251	Promiscuous compounds:	0.019

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.612	MDCK Permeability:	-4.662
Pgp-inhibitor:	0.998	Pgp-substrate:	0.0
PAMPA:	0.088 ? 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):	0.763
20% Bioavailability (F20%):	0.018	30% Bioavailability (F30%):	0.664
50% Bioavailability (F50%):	0.617

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.859
Plasma Protein Binding (PPB):	99.344%	Volume Distribution (VD):	0.451
Fu:	0.537% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.977
OATP1B3 inhibitor:	0.995	BCRP inhibitor:	0.003
BSEP inhibitor:	1.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.967	CYP1A2-substrate:	0.998
CYP2C19-inhibitor:	0.996	CYP2C19-substrate:	0.999
CYP2C9-inhibitor:	0.122	CYP2C9-substrate:	0.995
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.849
CYP3A4-inhibitor:	0.644	CYP3A4-substrate:	0.851
CYP2B6-substrate:	0.035	CYP2C8-inhibitor:	1.0
HLM stability:	0.993 ? 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):

4.88

Half-life (T1/2):

0.499

ADMET: Toxicity

hERG Blockers:	0.12	hERG Blockers (10um):	0.468
Human Hepatotoxicity (H-HT):	0.742	Drug-induced Liver Injury (DILI):	0.929
AMES Toxicity:	0.867	Rat Oral Acute Toxicity:	0.766
Maximum Recommended Daily Dose:	0.941	Skin Sensitization:	0.885
Carcinogencity:	0.912	Eye Corrosion:	0.002
Eye Irritation:	0.793	Respiratory Toxicity:	0.746
Drug-induced Neurotoxicity:	0.643	Ototoxicity:	0.533
Hematotoxicity:	0.866	Drug-induced Nephrotoxicity:	0.722
Genotoxicity:	0.98	RPMI-8226 Immunitoxicity:	0.161
A549 Cytotoxicity:	0.392	Hek293 Cytotoxicity:	0.713
BCF:	1.947 ? 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:	5.242 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.803 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	6.548 ? 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
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[ 17014425]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1002/bab.1236]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.indcrop.2010.09.006]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.indcrop.2015.01.015]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	root	n.a.	PMID[11374966]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11720520]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12880325]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1567426]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16038550]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[17217287]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17583950]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18855446]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20455578]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21775156]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22264035]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[22784551]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23286284]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24108414]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[25068578]
NPO41629	Corynebacterium glutamicum Cc5-800 [icd, gdh, odhA]	Strain	Corynebacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[27338253]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27569393]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29185738]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30351923]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	root	n.a.	PMID[3655791]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36982252]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36987013]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37570961]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37770099]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37836125]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38611827]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39147955]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	roots	n.a.	n.a.	PMID[9834151]
NPO28257	Dioscorea communis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO415	Deguelia hatschbachii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25212	Ritterella rubra	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22016	Notholaena dealbata	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4009	Allochromatium minutissimum	Species	Chromatiaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23960	Artemisia siversiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27437	Camptothecium lutescens	Species	Brachytheciaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26223	Cladonia bellidiflora	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25868	Decachaeta ovatifolia	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12476	Delphinium cyphoplectrum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26087	Euphorbia retusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10497	Hydrolithon reinboldii	Species	Corallinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26054	Palmaria palmata	Species	Palmariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6346	Phallusia fumigata	Species	Ascidiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26316	Pleurophycus gardneri	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23417	Rhabdia lycioides	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10155	Stauntonia obovatifoliola	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25974	Streptomyces lateritius	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24740	Uvaria klaineana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24988	Viburnum sieboldi	Species	Adoxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8225	Salvia karabachensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21137	Combretum indicum	Species	Combretaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11487	Senecio madagascariensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6321	Agathosma thymifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12800	Glycine falcata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22758	Picradeniopsis pringlei	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8225	Salvia karabachensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21137	Combretum indicum	Species	Combretaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28257	Dioscorea communis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8225	Salvia karabachensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24740	Uvaria klaineana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8225	Salvia karabachensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21137	Combretum indicum	Species	Combretaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26223	Cladonia bellidiflora	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23417	Rhabdia lycioides	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO6346	Phallusia fumigata	Species	Ascidiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25974	Streptomyces lateritius	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO415	Deguelia hatschbachii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24988	Viburnum sieboldi	Species	Adoxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28189	Metzgeria pubescens	Species	Metzgeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4009	Allochromatium minutissimum	Species	Chromatiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14253	Bothriocline longipes	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22016	Notholaena dealbata	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26054	Palmaria palmata	Species	Palmariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24740	Uvaria klaineana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25868	Decachaeta ovatifolia	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO26087	Euphorbia retusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11003	Euphorbia sancta	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28257	Dioscorea communis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12476	Delphinium cyphoplectrum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6321	Agathosma thymifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO191	Amaranthus hybr	Species	Amaranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10497	Hydrolithon reinboldii	Species	Corallinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8225	Salvia karabachensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12800	Glycine falcata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23960	Artemisia siversiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11814	Asphodeline tenuior	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11985	Glycyrrhiza triphylla	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11487	Senecio madagascariensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27437	Camptothecium lutescens	Species	Brachytheciaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25212	Ritterella rubra	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO10155	Stauntonia obovatifoliola	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26316	Pleurophycus gardneri	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13164	Iris hoogiana	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21137	Combretum indicum	Species	Combretaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22758	Picradeniopsis pringlei	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14822	Salvia sclarea	Species	Lamiaceae	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	81
IC50	61
Inhibition	32
AC50	1
Ki	7
Imax	2
FC	3
Kd	1
Activity	15
Kcat/Km	1
ED50	3
CD50	3
Emax	1
Ratio IC50	1
GI50	60
EC50	5
Ratio	1
TGI	1
T/C	1
IC50 relative	1
CC50	1

Activity Type	# Activity
Individual protein	123
Cell line	116
Protein-protein interaction	5
Protein complex	3
Single protein	7
Tissue	4
Organism	9
Unchecked	1
Protein family	2
Non-molecular	4
Others	8

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT3	Individual protein	Thioredoxin glutathione reductase	Schistosoma mansoni	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	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.	29092.9	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	89125.1	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	5623.4	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	7079.5	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT154	Individual protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	5011.9	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	16360.1	nM	PubChem BioAssay data set
NPT11	Individual protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency	n.a.	3162.3	nM	PubChem BioAssay data set
NPT2953	Individual protein	Acyl-CoA synthase	Mycobacterium tuberculosis	AC50	n.a.	88900.0	nM	PubChem BioAssay data set
NPT200	Individual protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	89100.0	nM	PMID[22884354]
NPT200	Individual protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	1600.0	nM	PMID[22884354]
NPT200	Individual protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	Ki	=	11200.0	nM	PMID[22884354]
NPT201	Individual protein	Papain	Carica papaya	IC50	=	122000.0	nM	PMID[22884354]
NPT202	Individual protein	Protease	Human immunodeficiency virus 1	IC50	=	59200.0	nM	PMID[22884354]
NPT200	Individual protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	17100.0	nM	PMID[22884354]
NPT144	Individual protein	Telomerase reverse transcriptase	Homo sapiens	IC50	=	5000.0	nM	PMID[22044621]
NPT144	Individual protein	Telomerase reverse transcriptase	Homo sapiens	IC50	=	500.0	nM	PMID[22044621]
NPT144	Individual protein	Telomerase reverse transcriptase	Homo sapiens	Inhibition	=	75.0	%	PMID[22044621]
NPT144	Individual protein	Telomerase reverse transcriptase	Homo sapiens	Inhibition	=	50.0	%	PMID[22044621]
NPT144	Individual protein	Telomerase reverse transcriptase	Homo sapiens	Imax	=	30.0	%	PMID[22044621]
NPT144	Individual protein	Telomerase reverse transcriptase	Homo sapiens	Imax	>	95.0	%	PMID[22044621]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	FC	=	26.0	n.a.	PMID[22175694]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	FC	=	10.0	n.a.	PMID[22175694]
NPT203	Individual protein	Carboxylesterase 2	Homo sapiens	Inhibition	=	80.8	%	PMID[23286284]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	Ki	>	100000.0	nM	PMID[23286284]
NPT203	Individual protein	Carboxylesterase 2	Homo sapiens	Ki	=	69.4	nM	PMID[23286284]
NPT203	Individual protein	Carboxylesterase 2	Homo sapiens	Ki	=	2450.0	nM	PMID[23286284]
NPT166	Individual protein	Acyl coenzyme A:cholesterol acyltransferase	Homo sapiens	Ki	=	6890.0	nM	PMID[23286284]
NPT205	Individual protein	Protein-tyrosine phosphatase 1C	Homo sapiens	IC50	=	2140.0	nM	PMID[23957426]
NPT206	Individual protein	Protein-tyrosine phosphatase 2C	Homo sapiens	IC50	=	2590.0	nM	PMID[23957426]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	>	140000.0	nM	PMID[24900610]
NPT105	Individual protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT3000	Individual protein	Monoglyceride lipase	Homo sapiens	Inhibition	=	95.0	%	DOI[10.1039/C4MD00186A]
NPT3000	Individual protein	Monoglyceride lipase	Homo sapiens	Inhibition	=	72.0	%	DOI[10.1039/C4MD00186A]
NPT3000	Individual protein	Monoglyceride lipase	Homo sapiens	Inhibition	=	79.0	%	DOI[10.1039/C4MD00186A]
NPT3000	Individual protein	Monoglyceride lipase	Homo sapiens	Inhibition	=	85.0	%	DOI[10.1039/C4MD00186A]
NPT3000	Individual protein	Monoglyceride lipase	Homo sapiens	IC50	=	48000.0	nM	DOI[10.1039/C4MD00186A]
NPT1078	Individual protein	Indoleamine 2,3-dioxygenase	Homo sapiens	IC50	>	10000.0	nM	PMID[35358772]
NPT2961	Individual protein	Tryptophan 2,3-dioxygenase	Homo sapiens	IC50	>	10000.0	nM	PMID[35358772]
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	7062.7	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	17740.7	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	19952.6	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT9	Individual protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	89125.1	nM	PubChem BioAssay data set
NPT917	Individual protein	Dengue virus type 2 NS3 protein	Dengue virus type 2 (strain Thailand/16681/1984) (DENV-2)	IC50	>	100000.0	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT1123	Protein complex	EZH2/SUZ12/EED complex	Homo sapiens	IC50	=	28100.0	nM	PMID[24767850]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
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	=	17782.8	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	2818.4	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT54	Individual protein	Nonstructural protein 1	Influenza A virus	Potency	=	1584.9	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT698	Individual protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	1062.1	nM	PubChem BioAssay data set
NPT484	Individual protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	21331.3	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
NPT41	Individual protein	Aldose reductase	Homo sapiens	IC50	=	8690.0	nM	PMID[22261024]
NPT41	Individual protein	Aldose reductase	Homo sapiens	Inhibition	=	57.7	%	PMID[22261024]
NPT41	Individual protein	Aldose reductase	Homo sapiens	Inhibition	=	75.2	%	PMID[22261024]
NPT41	Individual protein	Aldose reductase	Homo sapiens	Inhibition	=	53.7	%	PMID[22261024]
NPT41	Individual protein	Aldose reductase	Homo sapiens	Inhibition	=	44.8	%	PMID[22261024]
NPT41	Individual protein	Aldose reductase	Homo sapiens	Inhibition	=	32.6	%	PMID[22261024]
NPT41	Individual protein	Aldose reductase	Homo sapiens	Inhibition	=	27.0	%	PMID[22261024]
NPT41	Individual protein	Aldose reductase	Homo sapiens	Inhibition	=	17.7	%	PMID[22261024]
NPT68	Individual protein	Aldose reductase	Rattus norvegicus	IC50	=	1140.0	nM	PMID[22261024]
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	-0.66	%	PMID[23062825]
NPT68	Individual protein	Aldose reductase	Rattus norvegicus	IC50	=	1148.15	nM	DOI[10.1007/s00044-011-9681-6]
NPT444	Individual protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT831	Individual protein	Serine/threonine-protein kinase PLK1	Homo sapiens	Potency	n.a.	26679.5	nM	PubChem BioAssay data set
NPT446	Individual protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency	n.a.	79432.8	nM	PubChem BioAssay data set
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	6.37	%	DOI[10.6019/CHEMBL4495564]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-9.338	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	0.51	%	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	=	41.98	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT99	Individual protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	Ki	=	2560.0	nM	PMID[33992930]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	53.9	%	PMID[35427739]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	IC50	=	1571.0	nM	PMID[35620927]
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	4466.8	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	8912.5	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	5623.4	nM	PubChem BioAssay data set
NPT59	Individual protein	DNA polymerase beta	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT63	Individual protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency	n.a.	7943.3	nM	PubChem BioAssay data set
NPT4674	Individual protein	Apoptotic protease-activating factor 1	Homo sapiens	IC50	>	100000.0	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT4674	Individual protein	Apoptotic protease-activating factor 1	Homo sapiens	IC50	=	4820.0	nM	PubChem BioAssay data set
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	13.14	%	PMID[23062825]
NPT535	Individual protein	Parathyroid hormone receptor	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT30139	Single protein	Nicotinamide phosphoribosyltransferase	Homo sapiens	IC50	n.a.	n.a.	n.a.	PMID[35640078]
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT442	Individual protein	Ferritin light chain	Equus caballus	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT442	Individual protein	Ferritin light chain	Equus caballus	Potency	=	8912.5	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	22387.2	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
NPT864	Individual protein	Lethal(3)malignant brain tumor-like protein 1	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT532	Individual protein	Lysine-specific demethylase 4A	Homo sapiens	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT443	Individual protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT443	Individual protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT443	Individual protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT5	Individual protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	1778.3	nM	PubChem BioAssay data set
NPT5	Individual protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	2238.7	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	23099.9	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Kd	=	0.88	nM	PMID[28161249]
NPT52	Individual protein	Pyruvate kinase isozymes M1/M2	Homo sapiens	IC50	=	1920000.0	nM	PMID[34355179]
NPT29665	Single protein	Quinone reductase 1	Homo sapiens	Activity	=	530.0	micromol/min	PMID[35640078]
NPT52	Individual protein	Pyruvate kinase isozymes M1/M2	Homo sapiens	IC50	=	1920000.0	nM	PMID[34726055]
NPT29665	Single protein	Quinone reductase 1	Homo sapiens	Kcat/Km	=	2.2	10^6/s/M	PMID[35640078]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell line	MCF7	Homo sapiens	ED50	=	0.38	ug ml-1	PMID[15509181]
NPT82	Cell line	MDA-MB-231	Homo sapiens	ED50	=	0.7	ug ml-1	PMID[15509181]
NPT113	Cell line	RAW264.7	Mus musculus	IC50	=	18170.0	nM	PMID[16872829]
NPT196	Cell line	AGS	Homo sapiens	IC50	=	10000.0	nM	PMID[17583950]
NPT196	Cell line	AGS	Homo sapiens	IC50	=	6800.0	nM	PMID[17583950]
NPT2891	Cell line	H4	Homo sapiens	Activity	=	79.77	%	PMID[18024584]
NPT2891	Cell line	H4	Homo sapiens	Activity	=	210.24	%	PMID[18024584]
NPT2891	Cell line	H4	Homo sapiens	Activity	=	264.51	%	PMID[18024584]
NPT2891	Cell line	H4	Homo sapiens	Activity	=	273.72	%	PMID[18024584]
NPT377	Cell line	OVCAR-3	Homo sapiens	CD50	=	9.52	uM	PMID[16038550]
NPT65	Cell line	HepG2	Homo sapiens	CD50	=	26.5	uM	PMID[16038550]
NPT165	Cell line	HeLa	Homo sapiens	CD50	=	8.5	uM	PMID[16038550]
NPT783	Cell line	MIA PaCa-2	Homo sapiens	IC50	=	1900.0	nM	PMID[21775156]
NPT65	Cell line	HepG2	Homo sapiens	Potency	n.a.	5011.9	nM	PubChem BioAssay data set
NPT367	Cell line	MDA-N	Homo sapiens	GI50	n.a.	1370.88	nM	PubChem BioAssay data set
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	3698.28	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	1135.01	nM	PubChem BioAssay data set
NPT369	Cell line	ACHN	Homo sapiens	GI50	n.a.	7328.25	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	2333.46	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	70469.31	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	1071.52	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	2421.03	nM	PubChem BioAssay data set
NPT90	Cell line	DU-145	Homo sapiens	GI50	n.a.	2523.48	nM	PubChem BioAssay data set
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	n.a.	213.3	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	508.16	nM	PubChem BioAssay data set
NPT376	Cell line	A498	Homo sapiens	GI50	n.a.	7744.62	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	874.98	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	302.69	nM	PubChem BioAssay data set
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	n.a.	3176.87	nM	PubChem BioAssay data set
NPT379	Cell line	HOP-62	Homo sapiens	GI50	n.a.	1945.36	nM	PubChem BioAssay data set
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	4581.42	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	2506.11	nM	PubChem BioAssay data set
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	n.a.	6353.31	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	9418.9	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	2523.48	nM	PubChem BioAssay data set
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	n.a.	21827.3	nM	PubChem BioAssay data set
NPT385	Cell line	SR	Homo sapiens	GI50	n.a.	756.83	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	21627.19	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	2421.03	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	1538.15	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	3758.37	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	1061.7	nM	PubChem BioAssay data set
NPT389	Cell line	RPMI-8226	Homo sapiens	GI50	n.a.	1940.89	nM	PubChem BioAssay data set
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	n.a.	3184.2	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	341.98	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	10568.18	nM	PubChem BioAssay data set
NPT457	Cell line	BT-549	Homo sapiens	GI50	n.a.	2098.94	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	2280.34	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	1475.71	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	3411.93	nM	PubChem BioAssay data set
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	n.a.	4055.09	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	1545.25	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	672.98	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	3531.83	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	30338.91	nM	PubChem BioAssay data set
NPT83	Cell line	MCF7	Homo sapiens	GI50	n.a.	2177.71	nM	PubChem BioAssay data set
NPT306	Cell line	PC-3	Homo sapiens	GI50	n.a.	2344.23	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	n.a.	21281.39	nM	PubChem BioAssay data set
NPT396	Cell line	T47D	Homo sapiens	GI50	n.a.	2958.01	nM	PubChem BioAssay data set
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	n.a.	1169.5	nM	PubChem BioAssay data set
NPT398	Cell line	UACC-62	Homo sapiens	GI50	n.a.	1625.55	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	1945.36	nM	PubChem BioAssay data set
NPT400	Cell line	MDA-MB-435	Homo sapiens	GI50	n.a.	1482.52	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	2041.74	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	2477.42	nM	PubChem BioAssay data set
NPT402	Cell line	Hs-578T	Homo sapiens	GI50	n.a.	3732.5	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	1874.99	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	770.9	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	7516.23	nM	PubChem BioAssay data set
NPT405	Cell line	NCI-H226	Homo sapiens	GI50	n.a.	2285.6	nM	PubChem BioAssay data set
NPT139	Cell line	HT-29	Homo sapiens	GI50	n.a.	10471.29	nM	PubChem BioAssay data set
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	n.a.	2147.83	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	8072.35	nM	PubChem BioAssay data set
NPT406	Cell line	RXF 393	Homo sapiens	GI50	n.a.	5116.82	nM	PubChem BioAssay data set
NPT83	Cell line	MCF7	Homo sapiens	EC50	=	900.0	nM	PMID[22044621]
NPT306	Cell line	PC-3	Homo sapiens	EC50	=	1200.0	nM	PMID[22044621]
NPT2405	Cell line	SAOS-2	Homo sapiens	EC50	>	20000.0	nM	PMID[22044621]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	3300.0	nM	PMID[22175694]
NPT1629	Cell line	CWR22R	Homo sapiens	IC50	=	6700.0	nM	PMID[22175694]
NPT858	Cell line	LNCaP	Homo sapiens	IC50	=	500.0	nM	PMID[22175694]
NPT933	Cell line	U373 MG	Homo sapiens	FC	=	5.0	n.a.	PMID[23286284]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	115900.0	nM	PMID[30398868]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	65700.0	nM	PMID[30398868]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	193200.0	nM	PMID[30398868]
NPT81	Cell line	A549	Homo sapiens	IC50	=	53200.0	nM	PMID[30398868]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	7793.5	nM	PMID[33751939]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	7695.0	nM	PMID[33751939]
NPT83	Cell line	MCF7	Homo sapiens	Activity	=	2.9	%	PMID[33751939]
NPT83	Cell line	MCF7	Homo sapiens	Activity	=	0.31	%	PMID[33751939]
NPT83	Cell line	MCF7	Homo sapiens	Activity	=	5.27	%	PMID[33751939]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	9.23	%	PMID[33751939]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	0.34	%	PMID[33751939]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	2.11	%	PMID[33751939]
NPT83	Cell line	MCF7	Homo sapiens	Ratio	=	1.46	n.a.	PMID[33751939]
NPT465	Cell line	NCI-N87	Homo sapiens	IC50	=	3100.0	nM	PMID[36332549]
NPT515	Cell line	SGC-7901	Homo sapiens	IC50	=	250000.0	nM	PMID[36332549]
NPT547	Cell line	BGC-823	Homo sapiens	IC50	=	2800.0	nM	PMID[36332549]
NPT81	Cell line	A549	Homo sapiens	IC50	=	6680.0	nM	PMID[35640078]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	4910.0	nM	PMID[34333396]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	3470.0	nM	PMID[34333396]
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	5000.0	nM	PMID[34333396]
NPT81	Cell line	A549	Homo sapiens	IC50	=	2200.0	nM	PMID[34333396]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	23850.0	nM	PMID[33601313]
NPT466	Cell line	U-937	Homo sapiens	IC50	>	5000.0	nM	PMID[34333396]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	23900.0	nM	PMID[33421712]
NPT3140	Cell line	MGC-803	Homo sapiens	IC50	>	5000.0	nM	PMID[34333396]
NPT65	Cell line	HepG2	Homo sapiens	IC50 relative	=	5000.0	nM	ECBD screening data for assay EOS300108
NPT189	Cell line	Vero	Chlorocebus aethiops	CC50	n.a.	9090.0	nM	PubChem BioAssay data set
NPT3912	Tissue	Artery	Sus scrofa	ED50	=	-7.4	ug ml-1	PMID[18855446]
NPT3912	Tissue	Artery	Sus scrofa	Emax	=	92.9	%	PMID[18855446]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	1471.6	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	2332.3	nM	PubChem BioAssay data set
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.11	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.83	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.12	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	EC50	>	200000.0	nM	PMID[35620927]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	n.a.	n.a.	%	PMID[35640078]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	50000.0	nM	PMID[17583950]
NPT177	Tissue	Aorta	Rattus norvegicus	Inhibition	=	1.86	%	PMID[22765898]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	>	20000.0	nM	PMID[22044621]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	400.0	nM	PMID[22175694]
NPT2847	Tissue	Thoracic aorta	Rattus norvegicus	Inhibition	=	2.92	%	PMID[20637608]
NPT21742	Cell line	L02	Homo sapiens	IC50	=	78500.0	nM	PMID[30398868]
NPT29108	Cell line	Peritoneal macrophage	Mus musculus	Activity	=	16.0	%	PMID[36786612]
NPT29108	Cell line	Peritoneal macrophage	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[36786612]
NPT29108	Cell line	Peritoneal macrophage	Mus musculus	Activity	=	19.0	%	PMID[36786612]
NPT21742	Cell line	L02	Homo sapiens	IC50	=	65290.0	nM	PMID[33601313]
NPT21802	Protein family	Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	Homo sapiens	IC50	=	7530.0	nM	PMID[17583950]
NPT21802	Protein family	Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	Homo sapiens	IC50	=	6180.0	nM	PMID[17583950]
NPT2	Others	Unspecified	n.a.	IC50	=	3228.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	11200.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	3.0	n.a.	PMID[22261024]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	68300.0	nM	PMID[22884354]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	Inhibition	=	77.0	%	PMID[30852084]
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	Inhibition	=	90.0	%	PMID[30852084]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	IC50	=	2500.0	nM	PMID[31585276]
NPT23298	Cell line	A549/TR	Homo sapiens	TGI	=	16.97	%	PMID[35640078]
NPT23298	Cell line	A549/TR	Homo sapiens	T/C	=	81.77	%	PMID[35640078]

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
Rattus norvegicus	n.a.	T1/2	=	0.34	hr	PMID[32916382]
Rattus norvegicus	n.a.	F	<	3.5	%	PMID[32916382]
Homo sapiens	Liver	CL	=	45.0	mL.min-1.g-1	PMID[34333396]
Homo sapiens	Liver	T1/2	=	0.1667	hr	PMID[34333396]

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 NPC281398 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	25025
0.1-0.2	24618
0.2-0.3	188
0.3-0.4	15
0.4-0.5	1
0.5-0.6	2
0.6-0.7	6
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8	Intermediate Similarity	NPC145830
0.7857	Intermediate Similarity	NPC221992
0.7719	Intermediate Similarity	NPC144010
0.6885	Remote Similarity	NPC23559
0.678	Remote Similarity	NPC179170
0.6667	Remote Similarity	NPC605467
0.6613	Remote Similarity	NPC608807
0.6	Remote Similarity	NPC307672
0.6	Remote Similarity	NPC117674
0.5714	Remote Similarity	NPC10051
0.5714	Remote Similarity	NPC299094

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC281398 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3443
0.1-0.2	5649
0.2-0.3	56
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