NPASS Compound

Structure

CID195969 OpenBabel06191715582D 42 45 0 0 1 0 0 0 0 0999 V2000 -3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -2.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.5055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2415 -1.7689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3007 2.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0550 0.0582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5686 3.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8366 -0.0055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2360 -1.6644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3007 3.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6428 -0.7509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4347 4.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0605 -0.0464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4226 -3.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 0.9717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 -2.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 4.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 -0.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 5.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 -0.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 2.4945 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 -2.7026 2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 0.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 24 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 6 0 0 0 6 18 1 0 0 0 0 6 26 1 6 0 0 0 7 2 1 6 0 0 0 7 13 1 0 0 0 0 7 37 1 0 0 0 0 8 3 1 6 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 4 1 1 0 0 0 9 19 1 0 0 0 0 9 39 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 27 1 6 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 11 28 1 1 0 0 0 12 20 1 0 0 0 0 12 31 1 1 0 0 0 13 15 1 0 0 0 0 13 32 1 6 0 0 0 14 16 1 0 0 0 0 14 33 1 1 0 0 0 15 34 1 1 0 0 0 16 35 1 6 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 36 1 6 0 0 0 18 20 1 0 0 0 0 18 40 1 1 0 0 0 19 41 1 6 0 0 0 20 42 1 6 0 0 0 21 37 1 0 0 0 0 21 41 1 6 0 0 0 22 38 1 0 0 0 0 22 40 1 1 0 0 0 23 39 1 0 0 0 0 23 42 1 1 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: NPC195969

*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
EC50	3
IC50	53
Kd	25
LD50	1
MIC	128
Others	96

Activity Type	# Activity
Cell Line	5
Individual Protein	5
NON-MOLECULAR	34
Organism	150
Others	64
PHENOTYPE	14
PROTEIN NUCLEIC-ACID COMPLEX	247
Subcellular	1
Uncleic Acid	29

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	Inhibition	=	60.0	%	PMID[572764]
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	Inhibition	=	29.0	%	PMID[572764]
NPT71	Cell Line	HEK293	Homo sapiens	LC50	=	1200000.0	nM	PMID[572776]
NPT616	Cell Line	MDCK	Canis lupus familiaris	LC50	=	1500000.0	nM	PMID[572776]
NPT5112	Individual Protein	30S ribosomal protein S12	Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)	Inhibition	=	80.0	%	PMID[572783]
NPT1182	Cell Line	J774.A1	Mus musculus	CC50	=	53.33	ug.mL-1	PMID[572785]
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	100000.0	nM	PMID[572793]
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC50	=	53300.0	nM	PMID[572796]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	IC50	=	21000000.0	nM	PMID[572809]
NPT317	Uncleic Acid	Nucleic Acid		MIC	>	100000.0	nM	PMID[572756]
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	1640.0	nM	PMID[572757]
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	1580.0	nM	PMID[572757]
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	5330.0	nM	PMID[572757]
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	1700.0	nM	PMID[572757]
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	400.0	nM	PMID[572757]
NPT27	Others	Unspecified		C50	=	0.32	uM	PMID[572758]
NPT27	Others	Unspecified		Uptake at C50	=	3.9	n.a.	PMID[572758]
NPT27	Others	Unspecified		Kill at C50	=	61.0	%	PMID[572758]
NPT27	Others	Unspecified		LD90	=	0.78	uM	PMID[572758]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	K	=	43000.0	M-1	PMID[572759]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1000.0	nM	PMID[572760]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3000.0	nM	PMID[572760]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	560.0	nM	PMID[572760]
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	3830.0	nM	PMID[572761]
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	440.0	nM	PMID[572761]
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	12600.0	nM	PMID[572761]
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	5850.0	nM	PMID[572761]
NPT4383	Uncleic Acid	Ribosomal RNA A-site		Kd	=	200.0	nM	PMID[572762]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3000.0	nM	PMID[572763]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	6000.0	nM	PMID[572763]
NPT2	Others	Unspecified		Inhibition	=	0.0	%	PMID[572764]
NPT35	Others	n.a.		Kd	=	200.0	nM	PMID[572765]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	Kd	=	50000.0	nM	PMID[572766]
NPT317	Uncleic Acid	Nucleic Acid		Frel	=	0.41	n.a.	PMID[572766]
NPT4383	Uncleic Acid	Ribosomal RNA A-site		Kd	=	100.0	nM	PMID[572767]
NPT317	Uncleic Acid	Nucleic Acid		IC50	=	600.0	nM	PMID[572767]
NPT5110	Organism	Meriones unguiculatus	Meriones unguiculatus	Activity	=	14.0	%	PMID[572768]
NPT5110	Organism	Meriones unguiculatus	Meriones unguiculatus	Activity	=	17.6	%	PMID[572768]
NPT4383	Uncleic Acid	Ribosomal RNA A-site		Kd	=	390.0	nM	PMID[572769]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	40.0	%	PMID[572770]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	70.0	%	PMID[572770]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	55.0	%	PMID[572770]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.25	ug.mL-1	PMID[572771]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	128.0	ug.mL-1	PMID[572771]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	=	256.0	ug.mL-1	PMID[572771]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	=	64.0	ug.mL-1	PMID[572771]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	250.0	ug.mL-1	PMID[572772]
NPT2900	Organism	Bifidobacterium longum	Bifidobacterium longum	MIC	=	250.0	ug.mL-1	PMID[572772]
NPT2901	Organism	Bifidobacterium thermophilum	Bifidobacterium thermophilum	MIC	=	250.0	ug.mL-1	PMID[572772]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	500.0	ug.mL-1	PMID[572772]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	125.0	ug.mL-1	PMID[572772]
NPT2900	Organism	Bifidobacterium longum	Bifidobacterium longum	MIC	=	500.0	ug.mL-1	PMID[572772]
NPT2901	Organism	Bifidobacterium thermophilum	Bifidobacterium thermophilum	MIC	=	500.0	ug.mL-1	PMID[572772]
NPT2900	Organism	Bifidobacterium longum	Bifidobacterium longum	MIC	=	125.0	ug.mL-1	PMID[572772]
NPT2900	Organism	Bifidobacterium longum	Bifidobacterium longum	MIC	=	62.5	ug.mL-1	PMID[572772]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	50.0	%	PMID[572770]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3.0	ug.mL-1	PMID[572773]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[572773]
NPT2	Others	Unspecified		Kd	=	370.0	nM	PMID[572774]
NPT2	Others	Unspecified		Kd	=	980.0	nM	PMID[572774]
NPT2	Others	Unspecified		Kcat	=	0.19	/s	PMID[572775]
NPT2	Others	Unspecified		Km	=	16900.0	nM	PMID[572775]
NPT2	Others	Unspecified		Kcat/Km	=	1.12	10^4/M/s	PMID[572775]
NPT2	Others	Unspecified		Km	=	51100.0	nM	PMID[572775]
NPT2	Others	Unspecified		Kcat	=	0.304	/s	PMID[572775]
NPT2	Others	Unspecified		Kcat/Km	=	5.95	10^3/M/s	PMID[572775]
NPT2	Others	Unspecified		Vmax	=	0.183	microM/s	PMID[572775]
NPT2	Others	Unspecified		Vmax	=	0.292	microM/s	PMID[572775]
NPT4383	Uncleic Acid	Ribosomal RNA A-site		Ka	=	3.9	10'-5/M	PMID[572776]
NPT317	Uncleic Acid	Nucleic Acid		Activity	=	40.0	%	PMID[572776]
NPT317	Uncleic Acid	Nucleic Acid		Activity	=	1.62	%	PMID[572776]
NPT27	Others	Unspecified		LC50	=	1400000.0	nM	PMID[572776]
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	80.0	mg.kg-1	PMID[572776]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	22000.0	nM	PMID[572776]
NPT19	Organism	Escherichia coli	Escherichia coli	IC50	=	56.0	nM	PMID[572776]
NPT317	Uncleic Acid	Nucleic Acid		Kd	<	12000.0	nM	PMID[572777]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	64.0	ug.mL-1	PMID[572778]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[572778]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.5	ug.mL-1	PMID[572778]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.0	ug.mL-1	PMID[572778]
NPT317	Uncleic Acid	Nucleic Acid		Activity	=	2.0	%	PMID[572779]
NPT317	Uncleic Acid	Nucleic Acid		Activity	=	12.0	%	PMID[572779]
NPT317	Uncleic Acid	Nucleic Acid		Activity	=	63.9	%	PMID[572779]
NPT317	Uncleic Acid	Nucleic Acid		Activity	=	0.51	/s	PMID[572779]
NPT2905	Organism	Nocardia farcinica	Nocardia farcinica	MIC	>	1024.0	ug.mL-1	PMID[572780]
NPT2905	Organism	Nocardia farcinica	Nocardia farcinica	MIC	=	8.0	ug.mL-1	PMID[572780]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	>	100000.0	nM	PMID[572781]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	25000.0	nM	PMID[572781]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	19000.0	nM	PMID[572781]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	>	50000.0	nM	PMID[572781]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[572782]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3.0	ug.mL-1	PMID[572782]
NPT2908	Organism	Streptomyces coelicolor	Streptomyces coelicolor	MIC	=	0.1	ug.mL-1	PMID[572783]
NPT2908	Organism	Streptomyces coelicolor	Streptomyces coelicolor	MIC	=	0.3	ug.mL-1	PMID[572783]
NPT2908	Organism	Streptomyces coelicolor	Streptomyces coelicolor	MIC	=	0.8	ug.mL-1	PMID[572783]
NPT2908	Organism	Streptomyces coelicolor	Streptomyces coelicolor	MIC	=	2.0	ug.mL-1	PMID[572783]
NPT2908	Organism	Streptomyces coelicolor	Streptomyces coelicolor	MIC	=	3.0	ug.mL-1	PMID[572783]
NPT2	Others	Unspecified		Inhibition	>	80.0	%	PMID[572783]
NPT1022	Organism	Cryptosporidium parvum	Cryptosporidium parvum	IC50	=	711.0	nM	PMID[572784]
NPT1022	Organism	Cryptosporidium parvum	Cryptosporidium parvum	Activity	=	95.0	%	PMID[572784]
NPT1022	Organism	Cryptosporidium parvum	Cryptosporidium parvum	Activity	=	96.4	%	PMID[572784]
NPT1022	Organism	Cryptosporidium parvum	Cryptosporidium parvum	Activity	<	2.0	%	PMID[572784]
NPT1022	Organism	Cryptosporidium parvum	Cryptosporidium parvum	Inhibition	=	40.0	%	PMID[572784]
NPT1022	Organism	Cryptosporidium parvum	Cryptosporidium parvum	Activity	>	80.0	%	PMID[572784]
NPT1022	Organism	Cryptosporidium parvum	Cryptosporidium parvum	Activity	=	90.0	%	PMID[572784]
NPT1022	Organism	Cryptosporidium parvum	Cryptosporidium parvum	Activity	=	85.0	%	PMID[572784]
NPT633	Organism	Leishmania donovani	Leishmania donovani	Inhibition	=	123.92	%	PMID[572785]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	24.79	ug.mL-1	PMID[572785]
NPT2	Others	Unspecified		Ratio CC50/IC50	=	2.15	n.a.	PMID[572785]
NPT633	Organism	Leishmania donovani	Leishmania donovani	Inhibition	=	46.7	%	PMID[572785]
NPT841	Organism	Leishmania major	Leishmania major	EC50	=	4290.0	nM	PMID[572786]
NPT841	Organism	Leishmania major	Leishmania major	EC50	=	3980.0	nM	PMID[572786]
NPT841	Organism	Leishmania major	Leishmania major	Ratio EC50	=	1.0	n.a.	PMID[572786]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_bilirubinemia	=	0.0	n.a.	PMID[572789]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholecystitis	=	0.0	n.a.	PMID[572789]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholelithiasis	=	0.0	n.a.	PMID[572789]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cirrhosis	=	0.0	n.a.	PMID[572789]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_elevated liver function tests	=	0.0	n.a.	PMID[572789]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic failure	=	0.0	n.a.	PMID[572789]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic necrosis	=	0.0	n.a.	PMID[572789]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatitis	=	0.0	n.a.	PMID[572789]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatomegaly	=	0.0	n.a.	PMID[572789]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_jaundice	=	0.0	n.a.	PMID[572789]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver disease	=	0.0	n.a.	PMID[572789]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver fatty	=	0.0	n.a.	PMID[572789]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver function tests abnormal	=	0.0	n.a.	PMID[572789]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_Combined Scores	=	0.0	n.a.	PMID[572789]
NPT1022	Organism	Cryptosporidium parvum	Cryptosporidium parvum	EC50	=	65000.0	nM	PMID[572790]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[572791]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	64.0	ug.mL-1	PMID[572791]
NPT633	Organism	Leishmania donovani	Leishmania donovani	GI	=	46.7	%	PMID[572792]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	85500.0	nM	PMID[572793]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	62600.0	nM	PMID[572793]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	41000.0	nM	PMID[572793]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	24500.0	nM	PMID[572793]
NPT27	Others	Unspecified		Ratio IC50	>	4.1	n.a.	PMID[572793]
NPT27	Others	Unspecified		IC50	>	100000.0	nM	PMID[572793]
NPT27	Others	Unspecified		Ratio IC50	>	1.6	n.a.	PMID[572793]
NPT27	Others	Unspecified		Ratio IC50	>	1.2	n.a.	PMID[572793]
NPT27	Others	Unspecified		Ratio IC50	>	2.4	n.a.	PMID[572793]
NPT2	Others	Unspecified		Selectivity ratio	=	2.0	n.a.	PMID[572794]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	>	64.0	ug.mL-1	PMID[572795]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	64.0	ug.mL-1	PMID[572795]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	64.0	ug.mL-1	PMID[572795]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	64.0	ug.mL-1	PMID[572795]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	32.0	ug.mL-1	PMID[572795]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	16.0	ug.mL-1	PMID[572795]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[572795]
NPT1277	Organism	Staphylococcus epidermidis ATCC 12228	Staphylococcus epidermidis ATCC 12228	MIC	=	2.0	ug.mL-1	PMID[572795]
NPT633	Organism	Leishmania donovani	Leishmania donovani	Inhibition	=	46.0	%	PMID[572796]
NPT2	Others	Unspecified		Ratio CC50/IC50	=	2.0	n.a.	PMID[572796]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	24800.0	nM	PMID[572796]
NPT1466	Organism	Escherichia coli K12	Escherichia coli K-12	MIC	=	113.0	ug.mL-1	PMID[572797]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[572797]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	113.0	ug.mL-1	PMID[572797]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4.0	ug.mL-1	PMID[572797]
NPT2	Others	Unspecified		IC50	=	10.42	ug.mL-1	PMID[572798]
NPT25608	PROTEIN NUCLEIC-ACID COMPLEX	Bacterial 70S ribosome	Bacteria	IC50	=	0.03	ug.mL-1	PMID[572798]
NPT2	Others	Unspecified		IC50	=	0.57	ug.mL-1	PMID[572798]
NPT2	Others	Unspecified		IC50	=	0.26	ug.mL-1	PMID[572798]
NPT2	Others	Unspecified		IC50	=	5.83	ug.mL-1	PMID[572798]
NPT2	Others	Unspecified		IC50	=	10.39	ug.mL-1	PMID[572798]
NPT4795	Subcellular	Ribosome		IC50	=	9.78	ug.mL-1	PMID[572798]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4.0	ug.mL-1	PMID[572798]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	256.0	ug.mL-1	PMID[572798]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2.0	ug.mL-1	PMID[572798]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	16.0	ug.mL-1	PMID[572798]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8.0	ug.mL-1	PMID[572798]
NPT2	Others	Unspecified		Inhibition	=	10.0	%	PMID[572799]
NPT2	Others	Unspecified		IC50	=	773000.0	nM	PMID[572799]
NPT2	Others	Unspecified		IC50	=	345000.0	nM	PMID[572799]
NPT2	Others	Unspecified		IC50	=	543000.0	nM	PMID[572799]
NPT2	Others	Unspecified		Kd	=	138000.0	nM	PMID[572799]
NPT2	Others	Unspecified		Kd	=	44000.0	nM	PMID[572799]
NPT2	Others	Unspecified		Kd	=	91200.0	nM	PMID[572799]
NPT2	Others	Unspecified		Kd	=	133200.0	nM	PMID[572799]
NPT2	Others	Unspecified		Ratio	=	1.0	n.a.	PMID[572799]
NPT2	Others	Unspecified		Kd	=	167000.0	nM	PMID[572799]
NPT2	Others	Unspecified		Ratio	=	1.2	n.a.	PMID[572799]
NPT2	Others	Unspecified		Activity	=	61.0	%	PMID[572799]
NPT841	Organism	Leishmania major	Leishmania major	IC50	>	100000.0	nM	PMID[572800]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[572801]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[572801]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	2.0	ug.mL-1	PMID[572801]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	4.0	ug.mL-1	PMID[572801]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	64.0	ug.mL-1	PMID[572801]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	>	64.0	ug.mL-1	PMID[572801]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	64.0	ug.mL-1	PMID[572801]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	64.0	ug.mL-1	PMID[572801]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	>	64.0	ug.mL-1	PMID[572801]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8.0	ug.mL-1	PMID[572801]
NPT713	Individual Protein	Bile salt export pump	Homo sapiens	IC50	>	1000000.0	nM	PMID[572802]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	>	30000.0	nM	PMID[572803]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	136000.0	nM	PMID[572803]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	78500.0	nM	PMID[572803]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	165000.0	nM	PMID[572803]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	64100.0	nM	PMID[572803]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	87700.0	nM	PMID[572803]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	64900.0	nM	PMID[572803]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	142000.0	nM	PMID[572803]
NPT605	Organism	Homo sapiens	Homo sapiens	DILI_severity_class	=	0.0	n.a.	PMID[572804]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	427260.0	nM	PMID[572805]
NPT2	Others	Unspecified		Kd	=	5.0	nM	PMID[572806]
NPT2	Others	Unspecified		Kd	=	6500.0	nM	PMID[572806]
NPT2	Others	Unspecified		Kd	=	2800.0	nM	PMID[572806]
NPT25608	PROTEIN NUCLEIC-ACID COMPLEX	Bacterial 70S ribosome	Bacteria	IC50	=	0.03	ug.mL-1	PMID[572806]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[572806]
NPT2	Others	Unspecified		IC50	=	6.0	ug.mL-1	PMID[572806]
NPT2	Others	Unspecified		IC50	=	51.0	ug.mL-1	PMID[572806]
NPT2	Others	Unspecified		Ratio IC50	=	1700.0	n.a.	PMID[572806]
NPT2	Others	Unspecified		Selectivity ratio	=	1300.0	n.a.	PMID[572806]
NPT2	Others	Unspecified		Ratio IC50	=	200.0	n.a.	PMID[572806]
NPT2	Others	Unspecified		Selectivity ratio	=	560.0	n.a.	PMID[572806]
NPT2	Others	Unspecified		IC50	=	142000.0	nM	PMID[572807]
NPT25608	PROTEIN NUCLEIC-ACID COMPLEX	Bacterial 70S ribosome	Bacteria	IC50	=	38.0	nM	PMID[572807]
NPT2	Others	Unspecified		Ratio IC50	=	816.0	n.a.	PMID[572807]
NPT2	Others	Unspecified		Ratio IC50	=	315.0	n.a.	PMID[572807]
NPT2	Others	Unspecified		Ratio IC50	=	3737.0	n.a.	PMID[572807]
NPT2	Others	Unspecified		IC50	=	31000.0	nM	PMID[572807]
NPT2	Others	Unspecified		IC50	=	12000.0	nM	PMID[572807]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	19700.0	nM	PMID[572808]
NPT27	Others	Unspecified		Inhibition	=	4.0	%	PMID[572810]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	PMID[572811]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	PMID[572811]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	19700.0	nM	PMID[572812]
NPT28154	PROTEIN NUCLEIC-ACID COMPLEX	80S Ribosome	Homo sapiens	IC50	=	50.54	ug.mL-1	PMID[572798]

☑ 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 NPC195969 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	385
0.1-0.2	11467
0.2-0.3	19195
0.3-0.4	8690
0.4-0.5	2588
0.5-0.6	299
0.6-0.7	27
0.7-0.8	23
0.8-0.85	7
0.85-0.9	5
0.9-0.95	3
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC176381
0.9759	High Similarity	NPC214376
0.9759	High Similarity	NPC314408
0.9759	High Similarity	NPC477060
0.9759	High Similarity	NPC123746
0.9759	High Similarity	NPC43850
0.9759	High Similarity	NPC314007
0.9651	High Similarity	NPC315334
0.9639	High Similarity	NPC313552
0.9157	High Similarity	NPC263058
0.9036	High Similarity	NPC315969
0.9	High Similarity	NPC330590
0.8617	High Similarity	NPC315036
0.8571	High Similarity	NPC318258
0.8421	Intermediate Similarity	NPC471628
0.8421	Intermediate Similarity	NPC56298
0.7864	Intermediate Similarity	NPC57436
0.7864	Intermediate Similarity	NPC121479
0.7717	Intermediate Similarity	NPC306838
0.7624	Intermediate Similarity	NPC221148
0.7447	Intermediate Similarity	NPC470282
0.7416	Intermediate Similarity	NPC316807
0.7349	Intermediate Similarity	NPC322801
0.7349	Intermediate Similarity	NPC129100
0.7349	Intermediate Similarity	NPC291650
0.7333	Intermediate Similarity	NPC70574
0.7333	Intermediate Similarity	NPC100204
0.7333	Intermediate Similarity	NPC83248
0.7315	Intermediate Similarity	NPC241597
0.7283	Intermediate Similarity	NPC165119
0.7222	Intermediate Similarity	NPC98750
0.7174	Intermediate Similarity	NPC36927
0.7174	Intermediate Similarity	NPC271772
0.7105	Intermediate Similarity	NPC94319
0.697	Remote Similarity	NPC328646
0.6882	Remote Similarity	NPC471420
0.6771	Remote Similarity	NPC192025
0.6771	Remote Similarity	NPC125253
0.6771	Remote Similarity	NPC253975
0.6701	Remote Similarity	NPC83839
0.6667	Remote Similarity	NPC150557
0.6667	Remote Similarity	NPC470284
0.6606	Remote Similarity	NPC317534
0.6517	Remote Similarity	NPC327486
0.6517	Remote Similarity	NPC223174
0.6517	Remote Similarity	NPC327753
0.6346	Remote Similarity	NPC470283
0.6311	Remote Similarity	NPC208537
0.6311	Remote Similarity	NPC270005
0.631	Remote Similarity	NPC34877
0.631	Remote Similarity	NPC290179
0.6293	Remote Similarity	NPC313813
0.625	Remote Similarity	NPC20035
0.6211	Remote Similarity	NPC314772
0.6211	Remote Similarity	NPC314968
0.6161	Remote Similarity	NPC59589
0.6147	Remote Similarity	NPC188453
0.6147	Remote Similarity	NPC42320
0.6118	Remote Similarity	NPC317023
0.61	Remote Similarity	NPC476523
0.6092	Remote Similarity	NPC17455
0.6036	Remote Similarity	NPC314413
0.6036	Remote Similarity	NPC239705
0.6036	Remote Similarity	NPC314398
0.6022	Remote Similarity	NPC474468
0.6	Remote Similarity	NPC244539
0.6	Remote Similarity	NPC472025
0.5982	Remote Similarity	NPC62845
0.5982	Remote Similarity	NPC166242
0.5982	Remote Similarity	NPC322449
0.5982	Remote Similarity	NPC189854
0.5982	Remote Similarity	NPC92874
0.5938	Remote Similarity	NPC313762
0.5929	Remote Similarity	NPC10897
0.5929	Remote Similarity	NPC325900
0.5904	Remote Similarity	NPC67660
0.5904	Remote Similarity	NPC130683
0.5904	Remote Similarity	NPC145112
0.5904	Remote Similarity	NPC157514
0.5904	Remote Similarity	NPC323361
0.5904	Remote Similarity	NPC269166
0.5904	Remote Similarity	NPC242073
0.5904	Remote Similarity	NPC246558
0.5904	Remote Similarity	NPC107914
0.5904	Remote Similarity	NPC58629
0.5904	Remote Similarity	NPC165198
0.5904	Remote Similarity	NPC89145
0.5897	Remote Similarity	NPC314306
0.5887	Remote Similarity	NPC68327
0.5833	Remote Similarity	NPC303727
0.5795	Remote Similarity	NPC477757
0.5795	Remote Similarity	NPC472026
0.5795	Remote Similarity	NPC477755
0.5795	Remote Similarity	NPC477763
0.5795	Remote Similarity	NPC477750
0.5795	Remote Similarity	NPC477762
0.5795	Remote Similarity	NPC477753
0.5778	Remote Similarity	NPC6848
0.5745	Remote Similarity	NPC476694
0.5745	Remote Similarity	NPC28959
0.5745	Remote Similarity	NPC476695
0.5745	Remote Similarity	NPC137554
0.5745	Remote Similarity	NPC255535
0.5745	Remote Similarity	NPC299603
0.5745	Remote Similarity	NPC476696
0.5745	Remote Similarity	NPC285014
0.5726	Remote Similarity	NPC139857
0.5714	Remote Similarity	NPC315980
0.5701	Remote Similarity	NPC61894
0.5701	Remote Similarity	NPC475603
0.5663	Remote Similarity	NPC326533
0.5652	Remote Similarity	NPC475918
0.5638	Remote Similarity	NPC475694
0.5638	Remote Similarity	NPC473710
0.5635	Remote Similarity	NPC75839
0.5632	Remote Similarity	NPC219040

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 NPC195969 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	129
0.1-0.2	3898
0.2-0.3	4043
0.3-0.4	768
0.4-0.5	192
0.5-0.6	62
0.6-0.7	24
0.7-0.8	14
0.8-0.85	5
0.85-0.9	2
0.9-0.95	5
0.95-1	8

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD5795	Approved
1.0	High Similarity	NPD5797	Approved
1.0	High Similarity	NPD5794	Approved
1.0	High Similarity	NPD5796	Clinical (unspecified phase)
1.0	High Similarity	NPD5798	Approved
0.9759	High Similarity	NPD3203	Approved
0.9759	High Similarity	NPD3207	Approved
0.9759	High Similarity	NPD3209	Approved
0.9759	High Similarity	NPD2698	Approved
0.9759	High Similarity	NPD3201	Approved
0.9759	High Similarity	NPD3202	Approved
0.9759	High Similarity	NPD3208	Approved
0.9639	High Similarity	NPD3200	Clinical (unspecified phase)
0.9	High Similarity	NPD5377	Approved
0.9	High Similarity	NPD5381	Approved
0.9	High Similarity	NPD5378	Approved
0.8602	High Similarity	NPD4282	Approved
0.8421	Intermediate Similarity	NPD4835	Approved
0.8421	Intermediate Similarity	NPD4837	Approved
0.8421	Intermediate Similarity	NPD4838	Approved
0.8421	Intermediate Similarity	NPD4836	Approved
0.8182	Intermediate Similarity	NPD5376	Approved
0.7864	Intermediate Similarity	NPD35	Approved
0.7864	Intermediate Similarity	NPD4833	Approved
0.7624	Intermediate Similarity	NPD1450	Approved
0.7624	Intermediate Similarity	NPD1449	Approved
0.7349	Intermediate Similarity	NPD9033	Approved
0.7349	Intermediate Similarity	NPD9030	Approved
0.7349	Intermediate Similarity	NPD9031	Approved
0.7349	Intermediate Similarity	NPD9032	Approved
0.7315	Intermediate Similarity	NPD3731	Phase 3
0.729	Intermediate Similarity	NPD2690	Discontinued
0.7212	Intermediate Similarity	NPD2700	Approved
0.72	Intermediate Similarity	NPD6428	Approved
0.7182	Intermediate Similarity	NPD4832	Approved
0.7182	Intermediate Similarity	NPD4831	Approved
0.7182	Intermediate Similarity	NPD4830	Approved
0.7105	Intermediate Similarity	NPD4826	Approved
0.7105	Intermediate Similarity	NPD4828	Approved
0.7105	Intermediate Similarity	NPD4827	Approved
0.7045	Intermediate Similarity	NPD67	Phase 2
0.7045	Intermediate Similarity	NPD9034	Approved
0.6957	Remote Similarity	NPD6436	Phase 3
0.6792	Remote Similarity	NPD8045	Clinical (unspecified phase)
0.6637	Remote Similarity	NPD3204	Clinical (unspecified phase)
0.66	Remote Similarity	NPD3716	Discontinued
0.6517	Remote Similarity	NPD9445	Approved
0.6486	Remote Similarity	NPD6941	Approved
0.6476	Remote Similarity	NPD881	Approved
0.6239	Remote Similarity	NPD7141	Clinical (unspecified phase)
0.6239	Remote Similarity	NPD7140	Approved
0.6239	Remote Similarity	NPD7139	Approved
0.6211	Remote Similarity	NPD9435	Approved
0.6211	Remote Similarity	NPD9434	Approved
0.614	Remote Similarity	NPD8087	Discontinued
0.6095	Remote Similarity	NPD1447	Phase 3
0.6095	Remote Similarity	NPD1446	Phase 3
0.6078	Remote Similarity	NPD4759	Clinical (unspecified phase)
0.5977	Remote Similarity	NPD6123	Approved
0.5963	Remote Similarity	NPD2255	Approved
0.595	Remote Similarity	NPD8346	Approved
0.595	Remote Similarity	NPD8347	Approved
0.595	Remote Similarity	NPD8345	Approved
0.5904	Remote Similarity	NPD895	Approved
0.5904	Remote Similarity	NPD892	Phase 3
0.5904	Remote Similarity	NPD893	Approved
0.5904	Remote Similarity	NPD887	Approved
0.5904	Remote Similarity	NPD890	Clinical (unspecified phase)
0.5904	Remote Similarity	NPD891	Phase 3
0.5904	Remote Similarity	NPD889	Approved
0.5904	Remote Similarity	NPD894	Approved
0.5904	Remote Similarity	NPD888	Phase 3
0.5897	Remote Similarity	NPD6430	Approved
0.5897	Remote Similarity	NPD6429	Approved
0.5826	Remote Similarity	NPD8174	Phase 2
0.5783	Remote Similarity	NPD2269	Approved
0.5778	Remote Similarity	NPD1457	Discontinued
0.5773	Remote Similarity	NPD372	Clinical (unspecified phase)
0.576	Remote Similarity	NPD591	Approved
0.576	Remote Similarity	NPD577	Phase 3
0.5739	Remote Similarity	NPD8307	Discontinued
0.5728	Remote Similarity	NPD394	Phase 3
0.5663	Remote Similarity	NPD905	Approved
0.5663	Remote Similarity	NPD904	Phase 3
0.5631	Remote Similarity	NPD361	Discontinued
0.5625	Remote Similarity	NPD389	Phase 3
0.5603	Remote Similarity	NPD8140	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