NPASS Compound

Structure

CID241597 OpenBabel06191716042D 31 33 0 0 1 0 0 0 0 0999 V2000 1.9909 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 0.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 6 0 0 0 10 14 1 0 0 0 0 10 22 1 6 0 0 0 11 15 1 0 0 0 0 11 23 1 6 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 6 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 6 0 0 0 14 30 1 1 0 0 0 15 31 1 1 0 0 0 16 19 1 1 0 0 0 16 24 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 6 0 0 0 18 28 1 0 0 0 0 18 31 1 6 0 0 0 19 1 1 6 0 0 0 19 27 1 0 0 0 0 M END $$$$

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC241597

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference

☑ 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	NP ID	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	2
LD50	1
MIC	103
Others	180

Activity Type	# Activity
NON-MOLECULAR	7
Organism	261
Others	17
Uncleic Acid	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT317	Uncleic Acid	Nucleic Acid		MIC	>	100000.0	nM	PMID[475474]
NPT27	Others	Unspecified		C50	=	0.31	uM	PMID[475475]
NPT27	Others	Unspecified		Uptake at C50	=	7.0	n.a.	PMID[475475]
NPT27	Others	Unspecified		Kill at C50	=	77.0	%	PMID[475475]
NPT27	Others	Unspecified		LD90	=	0.49	uM	PMID[475475]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	7.0	nM	PMID[475476]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	75.0	%	PMID[475476]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	100.0	%	PMID[475476]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Denaturation rate constant	=	0.087	min-1	PMID[475476]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.125	ug.mL-1	PMID[475477]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	=	8.0	ug.mL-1	PMID[475477]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8.0	ug.mL-1	PMID[475478]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	<=	0.25	ug.mL-1	PMID[475478]
NPT605	Organism	Homo sapiens	Homo sapiens	CL	=	1.0	mL.min-1.kg-1	PMID[475479]
NPT605	Organism	Homo sapiens	Homo sapiens	CL_renal	=	0.76	mL.min-1.kg-1	PMID[475479]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	256.0	ug.mL-1	PMID[475480]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	<=	0.06	ug.mL-1	PMID[475480]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	256.0	ug.mL-1	PMID[475480]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.13	ug.mL-1	PMID[475480]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8.0	ug.mL-1	PMID[475481]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[475481]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.25	ug.mL-1	PMID[475481]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Fu	=	0.15	n.a.	PMID[475482]
NPT27	Others	Unspecified		Vdss	=	0.19	L.kg-1	PMID[475482]
NPT27	Others	Unspecified		CL	=	1.0	mL.min-1.kg-1	PMID[475482]
NPT27	Others	Unspecified		T1/2	=	2.4	hr	PMID[475482]
NPT27	Others	Unspecified		MRT	=	3.2	hr	PMID[475482]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	32.0	ug.mL-1	PMID[475483]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.5	ug.mL-1	PMID[475483]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.0	ug.mL-1	PMID[475483]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2.0	ug.mL-1	PMID[475483]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.5	ug.mL-1	PMID[475484]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	64.0	ug.mL-1	PMID[475484]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32.0	ug.mL-1	PMID[475484]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	64.0	ug.mL-1	PMID[475484]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.25	ug.mL-1	PMID[475484]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.25	ug.mL-1	PMID[475484]
NPT2895	Organism	Providencia stuartii	Providencia stuartii	MIC	=	64.0	ug.mL-1	PMID[475484]
NPT1248	Organism	Serratia marcescens	Serratia marcescens	MIC	=	8.0	ug.mL-1	PMID[475484]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug.mL-1	PMID[475484]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[475484]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.25	ug.mL-1	PMID[475484]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	64.0	ug.mL-1	PMID[475484]
NPT1207	Organism	Acinetobacter	Acinetobacter	MIC	=	0.5	ug.mL-1	PMID[475484]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	0.5	ug.mL-1	PMID[475484]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	8.0	ug.mL-1	PMID[475484]
NPT3163	Organism	Acinetobacter calcoaceticus	Acinetobacter calcoaceticus	MIC	=	32.0	ug.mL-1	PMID[475484]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	0.5	ug.mL-1	PMID[475484]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	1.0	ug.mL-1	PMID[475484]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	0.125	ug.mL-1	PMID[475484]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	32.0	ug.mL-1	PMID[475484]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	2.0	n.a.	PMID[475486]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	5.7	%	PMID[475486]
NPT2	Others	Unspecified		Hepatotoxicity (acute)	=	0.0	n.a.	PMID[475486]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[475486]
NPT2	Others	Unspecified		Hepatotoxicity (cytolytic)	=	0.0	n.a.	PMID[475486]
NPT2	Others	Unspecified		Hepatotoxicity (choleostasis)	=	0.0	n.a.	PMID[475486]
NPT2	Others	Unspecified		Hepatotoxicity (severe hepatitis)	=	0.0	n.a.	PMID[475486]
NPT2	Others	Unspecified		Hepatotoxicity (chronic liver disease)	=	0.0	n.a.	PMID[475486]
NPT2	Others	Unspecified		Hepatotoxicity (cirrhosis)	=	0.0	n.a.	PMID[475486]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[475486]
NPT2	Others	Unspecified		Hepatotoxicity (association with vascular disease)	=	0.0	n.a.	PMID[475486]
NPT2	Others	Unspecified		Hepatotoxicity (steatosis)	=	0.0	n.a.	PMID[475486]
NPT2	Others	Unspecified		Hepatotoxicity (malignant tumour)	=	0.0	n.a.	PMID[475486]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[475486]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.75	ug.mL-1	PMID[475487]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	7.5	ug.mL-1	PMID[475487]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	17.5	ug.mL-1	PMID[475487]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	0.3	ug.mL-1	PMID[475487]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	17.5	ug.mL-1	PMID[475487]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	7.5	ug.mL-1	PMID[475487]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.3	ug.mL-1	PMID[475487]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	7.5	ug.mL-1	PMID[475487]
NPT5397	Organism	Providencia	Providencia	MIC	=	3.0	ug.mL-1	PMID[475487]
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC	=	0.3	ug.mL-1	PMID[475487]
NPT2894	Organism	Providencia rettgeri	Providencia rettgeri	MIC	=	3.0	ug.mL-1	PMID[475487]
NPT2894	Organism	Providencia rettgeri	Providencia rettgeri	MIC	>	25.0	ug.mL-1	PMID[475487]
NPT1248	Organism	Serratia marcescens	Serratia marcescens	MIC	=	0.3	ug.mL-1	PMID[475487]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	0.3	ug.mL-1	PMID[475487]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	<	0.01	ug.mL-1	PMID[475487]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.03	ug.mL-1	PMID[475487]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	17.5	ug.mL-1	PMID[475487]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	3.0	ug.mL-1	PMID[475487]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	7.5	ug.mL-1	PMID[475487]
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	34.0	mg.kg-1	PMID[475487]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	<=	0.25	ug.mL-1	PMID[475488]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	4.7	ug.mL-1	PMID[475488]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	2.3	ug.mL-1	PMID[475488]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	9.4	ug.mL-1	PMID[475488]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	<=	0.25	ug.mL-1	PMID[475488]
NPT1122	Organism	Haemophilus influenzae	Haemophilus influenzae	MIC	=	4.7	ug.mL-1	PMID[475488]
NPT1548	Organism	Pseudomonas aeruginosa PAO1	Pseudomonas aeruginosa PAO1	MIC	=	1.2	ug.mL-1	PMID[475488]
NPT1107	Organism	Mycobacterium smegmatis str. MC2 155	Mycobacterium smegmatis str. MC2 155	MIC	<=	0.25	ug.mL-1	PMID[475488]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.5	ug.mL-1	PMID[475489]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug.mL-1	PMID[475489]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.25	ug.mL-1	PMID[475489]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	0.5	ug.mL-1	PMID[475489]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	0.5	ug.mL-1	PMID[475489]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	>	64.0	ug.mL-1	PMID[475489]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.25	ug.mL-1	PMID[475489]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.25	ug.mL-1	PMID[475489]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	>	64.0	ug.mL-1	PMID[475489]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[475489]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	1.0	ug.mL-1	PMID[475489]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	64.0	ug.mL-1	PMID[475489]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	32.0	ug.mL-1	PMID[475489]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	64.0	ug.mL-1	PMID[475489]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32.0	ug.mL-1	PMID[475489]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	64.0	ug.mL-1	PMID[475489]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	58.67	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	38300.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	412.0	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	101.0	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	136.7	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	22330000.0	nM	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	106.0	mEq.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	606.7	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	204.0	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.3	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1590.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	124.0	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.33	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	133.3	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.97	mEq.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	147.17	mEq.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	55700.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	14.7	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASO	=	0.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	0.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	15195.33	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	878.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1060.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	0.0	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.0	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5310000.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	32.23	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	129300.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	17130.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	89.0	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.23	pg	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	400700.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	60.53	fL	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	5.0	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	6.0	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.0	/100WBC	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	933330.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	49.67	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42700.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	363.67	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	83.67	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	146.7	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	21330000.0	nM	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	104.67	mEq.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	636.7	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	250.33	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.9	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1620.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	241.33	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.33	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	138.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	7.01	mEq.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	147.67	mEq.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.7	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	59700.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	13836.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	0.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1130.67	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5650000.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.3	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	144300.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	14970.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	92.67	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.57	pg	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	397300.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	64.3	fL	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.0	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.33	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1176000.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	52.33	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42000.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	295.0	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	81.67	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	176.7	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	24000000.0	nM	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	102.33	mEq.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	663.3	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	204.33	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.2	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1506.7	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	135.33	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	117.7	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.49	mEq.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.2	mEq.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	60000.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	12.7	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	14608.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	68.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	824.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5470000.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	35.6	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	140700.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	15500.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	94.67	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.73	pg	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	395300.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	65.13	fL	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.33	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	5.0	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1451670.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	44.0	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	43000.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	391.67	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	71.67	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	156.7	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	103.67	mEq.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	573.3	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	158.0	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1550.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	130.67	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.0	U.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	126.3	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.57	mEq.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	145.93	mEq.L-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.7	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	61700.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	16.3	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	136.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	16493.67	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	81.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1222.67	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	1.0	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5670000.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	37.07	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	146000.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	17930.0	cells.uL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	92.0	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	394300.0	ug.mL-1	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	65.3	fL	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	6.67	%	PMID[475490]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1387670.0	cells.uL-1	PMID[475490]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC241597 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	116
0.1-0.2	1097
0.2-0.3	14757
0.3-0.4	20265
0.4-0.5	5800
0.5-0.6	592
0.6-0.7	42
0.7-0.8	22
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.8318	Intermediate Similarity	NPC471628
0.8318	Intermediate Similarity	NPC56298
0.7705	Intermediate Similarity	NPC20035
0.7658	Intermediate Similarity	NPC315036
0.7453	Intermediate Similarity	NPC43850
0.7453	Intermediate Similarity	NPC477060
0.7453	Intermediate Similarity	NPC314408
0.7453	Intermediate Similarity	NPC123746
0.7453	Intermediate Similarity	NPC314007
0.7373	Intermediate Similarity	NPC121479
0.7373	Intermediate Similarity	NPC57436
0.7315	Intermediate Similarity	NPC195969
0.7315	Intermediate Similarity	NPC176381
0.7308	Intermediate Similarity	NPC263058
0.729	Intermediate Similarity	NPC214376
0.7212	Intermediate Similarity	NPC315969
0.7196	Intermediate Similarity	NPC313552
0.7143	Intermediate Similarity	NPC330590
0.7117	Intermediate Similarity	NPC315334
0.7107	Intermediate Similarity	NPC314306
0.7009	Intermediate Similarity	NPC221148
0.6864	Remote Similarity	NPC55336
0.6833	Remote Similarity	NPC315426
0.6744	Remote Similarity	NPC94319
0.6557	Remote Similarity	NPC319537
0.6557	Remote Similarity	NPC313272
0.6542	Remote Similarity	NPC318258
0.6525	Remote Similarity	NPC315170
0.6475	Remote Similarity	NPC475918
0.6429	Remote Similarity	NPC306838
0.6403	Remote Similarity	NPC297058
0.6389	Remote Similarity	NPC70574
0.6372	Remote Similarity	NPC470282
0.6296	Remote Similarity	NPC98750
0.6293	Remote Similarity	NPC61894
0.6293	Remote Similarity	NPC475603
0.6279	Remote Similarity	NPC313813
0.6273	Remote Similarity	NPC36927
0.6273	Remote Similarity	NPC271772
0.6269	Remote Similarity	NPC296686
0.6241	Remote Similarity	NPC471262
0.6239	Remote Similarity	NPC100204
0.6239	Remote Similarity	NPC83248
0.623	Remote Similarity	NPC477198
0.6216	Remote Similarity	NPC165119
0.6131	Remote Similarity	NPC163783
0.6119	Remote Similarity	NPC469943
0.6103	Remote Similarity	NPC471263
0.6036	Remote Similarity	NPC471420
0.6	Remote Similarity	NPC316807
0.6	Remote Similarity	NPC25455
0.6	Remote Similarity	NPC15249
0.5985	Remote Similarity	NPC315058
0.5971	Remote Similarity	NPC313962
0.5957	Remote Similarity	NPC122819
0.5956	Remote Similarity	NPC471255
0.5932	Remote Similarity	NPC242503
0.5932	Remote Similarity	NPC74672
0.5932	Remote Similarity	NPC139782
0.5932	Remote Similarity	NPC209047
0.5932	Remote Similarity	NPC43074
0.5923	Remote Similarity	NPC1111
0.5923	Remote Similarity	NPC261750
0.5917	Remote Similarity	NPC262312
0.5917	Remote Similarity	NPC192066
0.5917	Remote Similarity	NPC70323
0.5917	Remote Similarity	NPC35269
0.5917	Remote Similarity	NPC17290
0.5917	Remote Similarity	NPC3568
0.5917	Remote Similarity	NPC256570
0.5917	Remote Similarity	NPC23454
0.5915	Remote Similarity	NPC147753
0.5915	Remote Similarity	NPC150057
0.5897	Remote Similarity	NPC470284
0.5882	Remote Similarity	NPC473604
0.5882	Remote Similarity	NPC478138
0.5882	Remote Similarity	NPC473581
0.5882	Remote Similarity	NPC111567
0.5882	Remote Similarity	NPC263545
0.5882	Remote Similarity	NPC182632
0.5882	Remote Similarity	NPC473950
0.5882	Remote Similarity	NPC309898
0.5882	Remote Similarity	NPC282705
0.5882	Remote Similarity	NPC186840
0.5882	Remote Similarity	NPC328646
0.5882	Remote Similarity	NPC15851
0.5882	Remote Similarity	NPC475125
0.5868	Remote Similarity	NPC119225
0.5868	Remote Similarity	NPC476261
0.5868	Remote Similarity	NPC471635
0.5868	Remote Similarity	NPC470382
0.5868	Remote Similarity	NPC25033
0.5865	Remote Similarity	NPC129100
0.5865	Remote Similarity	NPC322801
0.5865	Remote Similarity	NPC291650
0.5856	Remote Similarity	NPC150557
0.582	Remote Similarity	NPC8098
0.582	Remote Similarity	NPC183449
0.582	Remote Similarity	NPC45313
0.582	Remote Similarity	NPC197294
0.5806	Remote Similarity	NPC206711
0.5806	Remote Similarity	NPC225978
0.5806	Remote Similarity	NPC255175
0.5806	Remote Similarity	NPC271207
0.5802	Remote Similarity	NPC60432
0.5797	Remote Similarity	NPC313333
0.5797	Remote Similarity	NPC314451
0.5797	Remote Similarity	NPC313342
0.5797	Remote Similarity	NPC314512
0.5797	Remote Similarity	NPC75839
0.5797	Remote Similarity	NPC68327
0.5789	Remote Similarity	NPC20072
0.5789	Remote Similarity	NPC30196
0.5785	Remote Similarity	NPC54961
0.5785	Remote Similarity	NPC156782
0.5785	Remote Similarity	NPC157353
0.5785	Remote Similarity	NPC158445
0.5785	Remote Similarity	NPC282088
0.5781	Remote Similarity	NPC317534
0.5778	Remote Similarity	NPC477515
0.5778	Remote Similarity	NPC314268
0.5778	Remote Similarity	NPC67917
0.5778	Remote Similarity	NPC313802
0.5776	Remote Similarity	NPC73166
0.5775	Remote Similarity	NPC139585
0.5775	Remote Similarity	NPC475472
0.5766	Remote Similarity	NPC139857
0.5764	Remote Similarity	NPC471256
0.5753	Remote Similarity	NPC287885
0.5752	Remote Similarity	NPC100697
0.5746	Remote Similarity	NPC6531
0.5745	Remote Similarity	NPC315387
0.5745	Remote Similarity	NPC316205
0.5734	Remote Similarity	NPC73829
0.5734	Remote Similarity	NPC119794
0.5727	Remote Similarity	NPC3094
0.5714	Remote Similarity	NPC314282
0.5694	Remote Similarity	NPC76999
0.5691	Remote Similarity	NPC189629
0.5676	Remote Similarity	NPC229655
0.5667	Remote Similarity	NPC284625
0.5667	Remote Similarity	NPC69176
0.5667	Remote Similarity	NPC141669
0.5656	Remote Similarity	NPC470283
0.5655	Remote Similarity	NPC280941
0.5655	Remote Similarity	NPC75318
0.5655	Remote Similarity	NPC235772
0.5645	Remote Similarity	NPC475646
0.5625	Remote Similarity	NPC322449
0.5625	Remote Similarity	NPC477001
0.5625	Remote Similarity	NPC477000
0.5625	Remote Similarity	NPC92874
0.5625	Remote Similarity	NPC189854
0.5625	Remote Similarity	NPC166242
0.5625	Remote Similarity	NPC62845
0.562	Remote Similarity	NPC208537
0.562	Remote Similarity	NPC270005
0.5616	Remote Similarity	NPC145899
0.5614	Remote Similarity	NPC207657
0.5612	Remote Similarity	NPC314629
0.5612	Remote Similarity	NPC315783
0.5608	Remote Similarity	NPC180770
0.5606	Remote Similarity	NPC29501
0.5605	Remote Similarity	NPC476742
0.56	Remote Similarity	NPC475266
0.56	Remote Similarity	NPC475278
0.56	Remote Similarity	NPC304299
0.56	Remote Similarity	NPC247776
0.56	Remote Similarity	NPC309450

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC241597 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	79
0.1-0.2	589
0.2-0.3	4414
0.3-0.4	3367
0.4-0.5	577
0.5-0.6	78
0.6-0.7	19
0.7-0.8	19
0.8-0.85	3
0.85-0.9	0
0.9-0.95	2
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD3731	Phase 3
0.9811	High Similarity	NPD4832	Approved
0.9811	High Similarity	NPD4830	Approved
0.9811	High Similarity	NPD4831	Approved
0.9286	High Similarity	NPD6436	Phase 3
0.8476	Intermediate Similarity	NPD4282	Approved
0.8318	Intermediate Similarity	NPD4838	Approved
0.8318	Intermediate Similarity	NPD4837	Approved
0.8318	Intermediate Similarity	NPD4836	Approved
0.8318	Intermediate Similarity	NPD4835	Approved
0.7946	Intermediate Similarity	NPD5376	Approved
0.7453	Intermediate Similarity	NPD3209	Approved
0.7453	Intermediate Similarity	NPD3201	Approved
0.7453	Intermediate Similarity	NPD3203	Approved
0.7453	Intermediate Similarity	NPD3202	Approved
0.7453	Intermediate Similarity	NPD3207	Approved
0.7453	Intermediate Similarity	NPD3208	Approved
0.7373	Intermediate Similarity	NPD4833	Approved
0.7373	Intermediate Similarity	NPD35	Approved
0.7358	Intermediate Similarity	NPD3200	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD5796	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD5797	Approved
0.7315	Intermediate Similarity	NPD5798	Approved
0.7315	Intermediate Similarity	NPD5795	Approved
0.7315	Intermediate Similarity	NPD5794	Approved
0.729	Intermediate Similarity	NPD2698	Approved
0.7143	Intermediate Similarity	NPD5377	Approved
0.7143	Intermediate Similarity	NPD5381	Approved
0.7143	Intermediate Similarity	NPD5378	Approved
0.7107	Intermediate Similarity	NPD6430	Approved
0.7107	Intermediate Similarity	NPD6429	Approved
0.7009	Intermediate Similarity	NPD1449	Approved
0.7009	Intermediate Similarity	NPD1450	Approved
0.6748	Remote Similarity	NPD2690	Discontinued
0.6744	Remote Similarity	NPD4827	Approved
0.6744	Remote Similarity	NPD4828	Approved
0.6744	Remote Similarity	NPD4826	Approved
0.6667	Remote Similarity	NPD2700	Approved
0.6328	Remote Similarity	NPD3204	Clinical (unspecified phase)
0.6179	Remote Similarity	NPD8045	Clinical (unspecified phase)
0.6179	Remote Similarity	NPD1407	Approved
0.6016	Remote Similarity	NPD8087	Discontinued
0.597	Remote Similarity	NPD8346	Approved
0.597	Remote Similarity	NPD8347	Approved
0.597	Remote Similarity	NPD8345	Approved
0.5957	Remote Similarity	NPD8449	Approved
0.595	Remote Similarity	NPD6428	Approved
0.5932	Remote Similarity	NPD8522	Clinical (unspecified phase)
0.5929	Remote Similarity	NPD8391	Approved
0.5929	Remote Similarity	NPD8392	Approved
0.5929	Remote Similarity	NPD8390	Approved
0.5915	Remote Similarity	NPD8450	Suspended
0.5913	Remote Similarity	NPD394	Phase 3
0.5865	Remote Similarity	NPD9032	Approved
0.5865	Remote Similarity	NPD9033	Approved
0.5865	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.5865	Remote Similarity	NPD9031	Approved
0.5865	Remote Similarity	NPD9030	Approved
0.5797	Remote Similarity	NPD8299	Approved
0.5797	Remote Similarity	NPD8342	Approved
0.5797	Remote Similarity	NPD8340	Approved
0.5797	Remote Similarity	NPD8341	Approved
0.5789	Remote Similarity	NPD869	Approved
0.5755	Remote Similarity	NPD8451	Approved
0.5714	Remote Similarity	NPD8448	Approved
0.5704	Remote Similarity	NPD7641	Discontinued
0.5703	Remote Similarity	NPD5357	Phase 1
0.5693	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.5683	Remote Similarity	NPD577	Phase 3
0.5683	Remote Similarity	NPD591	Approved
0.5659	Remote Similarity	NPD8307	Discontinued
0.5652	Remote Similarity	NPD8080	Discontinued
0.5643	Remote Similarity	NPD4816	Clinical (unspecified phase)
0.5612	Remote Similarity	NPD7829	Approved
0.5612	Remote Similarity	NPD7830	Approved

Bioactivity similarity: Similar Natural Products in NPASS

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