NPASS Compound

Structure

CID313821 OpenBabel06191716122D 27 28 0 0 1 0 0 0 0 0999 V2000 -5.3563 2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 1.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1808 0.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 1.7321 -1.0000 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 1.7321 -0.0000 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 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 0.8660 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 20 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 2 1 6 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 6 1 1 0 0 0 11 17 1 6 0 0 0 11 20 1 0 0 0 0 12 19 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 1 0 0 0 14 16 1 0 0 0 0 14 23 1 1 0 0 0 15 18 1 0 0 0 0 15 24 1 6 0 0 0 16 12 1 1 0 0 0 16 26 1 0 0 0 0 17 19 2 3 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	406.21
Volume:	393.379
LogP:	0.41
LogD:	0.657
LogS:	-1.605
# Rotatable Bonds:	8
TPSA:	122.49
# H-Bond Aceptor:	8
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	9

MedChem Properties

QED Drug-Likeness Score:	0.37
Synthetic Accessibility Score:	4.699
Fsp3:	0.944
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.694
MDCK Permeability:	1.076467742677778e-05
Pgp-inhibitor:	0.026
Pgp-substrate:	0.976
Human Intestinal Absorption (HIA):	0.955
20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.96

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.116
Plasma Protein Binding (PPB):	62.914344787597656%
Volume Distribution (VD):	0.563
Pgp-substrate:	34.30873489379883%

ADMET: Metabolism

CYP1A2-inhibitor:	0.042
CYP1A2-substrate:	0.108
CYP2C19-inhibitor:	0.028
CYP2C19-substrate:	0.85
CYP2C9-inhibitor:	0.011
CYP2C9-substrate:	0.218
CYP2D6-inhibitor:	0.01
CYP2D6-substrate:	0.24
CYP3A4-inhibitor:	0.005
CYP3A4-substrate:	0.121

ADMET: Excretion

Clearance (CL):	1.47
Half-life (T1/2):	0.813

ADMET: Toxicity

hERG Blockers:	0.033
Human Hepatotoxicity (H-HT):	0.852
Drug-inuced Liver Injury (DILI):	0.332
AMES Toxicity:	0.031
Rat Oral Acute Toxicity:	0.041
Maximum Recommended Daily Dose:	0.013
Skin Sensitization:	0.097
Carcinogencity:	0.025
Eye Corrosion:	0.003
Eye Irritation:	0.009
Respiratory Toxicity:	0.598

Download Data

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

Natural Product: NPC313821

Natural Product ID:	NPC313821
*Common Name:**	lincomycin
IUPAC Name:	n.a.
Synonyms:	Lincomycin; U-10149
Standard InCHIKey:	OJMMVQQUTAEWLP-KIDUDLJLSA-N
Standard InCHI:	InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
SMILES:	CCC[C@H]1CN([C@@H](C1)C(=N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@H](O)C)O)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	3000540
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0000013] Amino acids, peptides, and analogues [CHEMONTID:0000347] Amino acids and derivatives [CHEMONTID:0000060] Alpha amino acids and derivatives [CHEMONTID:0004322] Proline and derivatives

*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
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.scib.2021.03.002]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1039/C8GC04066D]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18485776]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22938570]
NPO41969	A new engineered strain of Saccharomyces cerevisiae [crtI; crtE; crtYB]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24486029]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24603359]
NPO41666	Corynebacterium glutamicum ΔAPE6937R42 [argR]	Strain	Corynebacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25163446]
NPO41649	Corynebacterium glutamicum SJ8074 (pEK-Ptrc::1469) [ncgl1469]	Strain	Corynebacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25720798]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25769286]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25981946]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26032089]
NPO41941	A new engineered strain of Escherichia coli MG1655 [ro8 kdc yigB]	Strain	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[28436122]
NPO41909	A new engineered strain of Staphylococcus albus [n.a.]	Strain	Staphylococcaceae	Bacteria	n.a.	n.a.	n.a.	PMID[28611737]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28634125]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28707470]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29386648]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29771352]
NPO41909	A new engineered strain of Staphylococcus albus [n.a.]	Strain	Staphylococcaceae	Bacteria	n.a.	n.a.	n.a.	PMID[30440014]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30837474]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31690080]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32004707]
NPO41883	A new engineered strain of Saccharomyces cerevisiae [n.a.]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32006629]
NPO41852	A new engineered strain of Escherichia coli [cep94A]	Strain	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[33527231]
NPO41697	Escherichia coli SC-LT [tryrBEc hmaSSc hmoSc leuDHBcopt]	Strain	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[35024478]

☑ 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
Kd	1
MIC	71
Others	293

Activity Type	# Activity
Cell Line	1
Individual Protein	4
NON-MOLECULAR	12
Organism	316
Others	19
PHENOTYPE	14
Tissue	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT616	Cell Line	MDCK	Canis lupus familiaris	logPapp	=	-7.76	n.a.	PMID[503878]
NPT604	Individual Protein	Serum albumin	Homo sapiens	Kd	=	12000.0	nM	PMID[503886]
NPT604	Individual Protein	Serum albumin	Homo sapiens	Ratio	=	0.5	n.a.	PMID[503886]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-3.63	%	PMID[503892]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	85.8	%	PMID[503870]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	66.5	%	PMID[503870]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	45.3	%	PMID[503870]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	28.0	%	PMID[503870]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.78	ug.mL-1	PMID[503870]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	400.0	ug.mL-1	PMID[503870]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	50.0	ug.mL-1	PMID[503870]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	0.2	ug.mL-1	PMID[503870]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	0.78	ug.mL-1	PMID[503870]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	400.0	ug.mL-1	PMID[503870]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	400.0	ug.mL-1	PMID[503870]
NPT2	Others	Unspecified		MIC	>	800.0	ug.mL-1	PMID[503870]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	400.0	ug.mL-1	PMID[503870]
NPT35	Others	n.a.		Log Kmemb	=	-1.8	n.a.	PMID[503871]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	>	128000.0	nM	PMID[503873]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	103600.0	nM	PMID[503873]
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC50	=	0.5	ug.mL-1	PMID[503874]
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC50	=	1.0	ug.mL-1	PMID[503874]
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC	=	1.0	ug.mL-1	PMID[503874]
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC90	=	1.0	ug.mL-1	PMID[503874]
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC90	=	2.0	ug.mL-1	PMID[503874]
NPT35	Others	n.a.		pKa	=	7.65	n.a.	PMID[503876]
NPT614	Tissue	Plasma	Rattus norvegicus	logFu	=	0.28	n.a.	PMID[503876]
NPT605	Organism	Homo sapiens	Homo sapiens	Vdss	=	1.3	L.kg-1	PMID[503876]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	0.28	%	PMID[503877]
NPT605	Organism	Homo sapiens	Homo sapiens	F	=	25.0	%	PMID[503878]
NPT1477	Organism	Staphylococcus haemolyticus	Staphylococcus haemolyticus	MIC	=	32.0	ug.mL-1	PMID[503879]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	64.0	ug.mL-1	PMID[503879]
NPT1477	Organism	Staphylococcus haemolyticus	Staphylococcus haemolyticus	MIC	=	1.0	ug.mL-1	PMID[503879]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	1.0	ug.mL-1	PMID[503879]
NPT1477	Organism	Staphylococcus haemolyticus	Staphylococcus haemolyticus	MIC	=	64.0	ug.mL-1	PMID[503879]
NPT1477	Organism	Staphylococcus haemolyticus	Staphylococcus haemolyticus	MIC	=	128.0	ug.mL-1	PMID[503879]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	256.0	ug.mL-1	PMID[503879]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4.0	ug.mL-1	PMID[503879]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[503879]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	128.0	ug.mL-1	PMID[503880]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	64.0	ug.mL-1	PMID[503880]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	256.0	ug.mL-1	PMID[503880]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1024.0	ug.mL-1	PMID[503880]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	64.0	ug.mL-1	PMID[503880]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	1024.0	ug.mL-1	PMID[503880]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	512.0	ug.mL-1	PMID[503880]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IZ	=	0.0	mm	PMID[503881]
NPT1101	Organism	Staphylococcus aureus subsp. aureus RN4220	Staphylococcus aureus subsp. aureus RN4220	MIC	=	0.5	ug.mL-1	PMID[503882]
NPT1101	Organism	Staphylococcus aureus subsp. aureus RN4220	Staphylococcus aureus subsp. aureus RN4220	MIC	=	32.0	ug.mL-1	PMID[503882]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8.0	ug.mL-1	PMID[503882]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[503882]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[503882]
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	MIC	=	100.0	ug.mL-1	PMID[503883]
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	MIC	=	25.0	ug.mL-1	PMID[503883]
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	Ratio	=	4.0	n.a.	PMID[503883]
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	MIC	=	50.0	ug.mL-1	PMID[503883]
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	Ratio	=	1.0	n.a.	PMID[503883]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Fu	=	0.14	n.a.	PMID[503884]
NPT27	Others	Unspecified		Vdss	=	1.0	L.kg-1	PMID[503884]
NPT27	Others	Unspecified		CL	=	2.1	mL.min-1.kg-1	PMID[503884]
NPT27	Others	Unspecified		T1/2	=	5.6	hr	PMID[503884]
NPT27	Others	Unspecified		MRT	=	7.5	hr	PMID[503884]
NPT2908	Organism	Streptomyces coelicolor	Streptomyces coelicolor	MIC	=	50.0	ug.mL-1	PMID[503885]
NPT2908	Organism	Streptomyces coelicolor	Streptomyces coelicolor	MIC	=	40.0	ug.mL-1	PMID[503885]
NPT2908	Organism	Streptomyces coelicolor	Streptomyces coelicolor	MIC	=	20.0	ug.mL-1	PMID[503885]
NPT2908	Organism	Streptomyces coelicolor	Streptomyces coelicolor	MIC	=	10.0	ug.mL-1	PMID[503885]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.391	ug.mL-1	PMID[503886]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[503886]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[503886]
NPT27	Others	Unspecified		Ratio	<	1.0	n.a.	PMID[503886]
NPT27	Others	Unspecified		PPB	=	75.0	%	PMID[503886]
NPT27	Others	Unspecified		log10(%HIA +10)	=	1.574	n.a.	PMID[503887]
NPT1101	Organism	Staphylococcus aureus subsp. aureus RN4220	Staphylococcus aureus subsp. aureus RN4220	MIC	=	1.0	ug.mL-1	PMID[503888]
NPT1101	Organism	Staphylococcus aureus subsp. aureus RN4220	Staphylococcus aureus subsp. aureus RN4220	MIC	=	64.0	ug.mL-1	PMID[503888]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	125.0	ug.mL-1	PMID[503889]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	31.25	ug.mL-1	PMID[503889]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[503889]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_bilirubinemia	=	0.0	n.a.	PMID[503891]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholecystitis	=	0.0	n.a.	PMID[503891]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholelithiasis	=	0.0	n.a.	PMID[503891]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cirrhosis	=	0.0	n.a.	PMID[503891]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_elevated liver function tests	=	0.0	n.a.	PMID[503891]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic failure	=	0.0	n.a.	PMID[503891]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic necrosis	=	0.0	n.a.	PMID[503891]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatitis	=	0.0	n.a.	PMID[503891]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatomegaly	=	0.0	n.a.	PMID[503891]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_jaundice	=	1.0	n.a.	PMID[503891]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver disease	=	0.0	n.a.	PMID[503891]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver fatty	=	0.0	n.a.	PMID[503891]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver function tests abnormal	=	1.0	n.a.	PMID[503891]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_Combined Scores	=	2.0	n.a.	PMID[503891]
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	-2.36	%	PMID[503892]
NPT2758	Organism	Streptomyces alboniger	Streptomyces alboniger	IZ	=	18.0	mm	PMID[503893]
NPT2758	Organism	Streptomyces alboniger	Streptomyces alboniger	IZ	=	12.0	mm	PMID[503893]
NPT2758	Organism	Streptomyces alboniger	Streptomyces alboniger	IZ	=	40.0	mm	PMID[503893]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	20.0	mm	PMID[503893]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	40.0	mm	PMID[503893]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	34.0	mm	PMID[503893]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	2.0	n.a.	PMID[503894]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	0.0	%	PMID[503894]
NPT2	Others	Unspecified		Hepatotoxicity (acute)	=	0.0	n.a.	PMID[503894]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[503894]
NPT2	Others	Unspecified		Hepatotoxicity (cytolytic)	=	0.0	n.a.	PMID[503894]
NPT2	Others	Unspecified		Hepatotoxicity (choleostasis)	=	0.0	n.a.	PMID[503894]
NPT2	Others	Unspecified		Hepatotoxicity (severe hepatitis)	=	0.0	n.a.	PMID[503894]
NPT2	Others	Unspecified		Hepatotoxicity (chronic liver disease)	=	0.0	n.a.	PMID[503894]
NPT2	Others	Unspecified		Hepatotoxicity (cirrhosis)	=	0.0	n.a.	PMID[503894]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[503894]
NPT2	Others	Unspecified		Hepatotoxicity (association with vascular disease)	=	0.0	n.a.	PMID[503894]
NPT2	Others	Unspecified		Hepatotoxicity (steatosis)	=	0.0	n.a.	PMID[503894]
NPT2	Others	Unspecified		Hepatotoxicity (malignant tumour)	=	0.0	n.a.	PMID[503894]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[503894]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	49.17	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	43300.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	378.5	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	82.17	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	150.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	34330000.0	nM	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	99.17	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	711.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	258.67	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.8	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1426.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	154.33	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.0	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	116.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	7.13	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	142.22	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.8	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	57700.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	15.5	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASO	=	0.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	0.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	12269.67	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	160.33	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	970.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	0.0	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.0	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5760000.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.57	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	142200.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	13400.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	91.67	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.67	pg	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	388500.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.52	fL	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.17	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.17	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.33	/100WBC	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1250830.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	54.17	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42200.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	373.17	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	81.83	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	166.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	30330000.0	nM	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	99.0	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	710.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	273.5	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.2	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1418.3	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	153.67	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.33	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	113.8	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	7.08	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	142.75	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	61000.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	16.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	23.33	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	14943.67	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	32.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1084.33	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.17	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5710000.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	35.28	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	142700.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	16080.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	93.0	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.02	pg	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	404300.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.82	fL	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.17	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	6.67	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1274000.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	53.67	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42300.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	358.67	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	85.33	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	156.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	29670000.0	nM	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	101.0	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	720.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	274.33	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.1	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1546.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	216.67	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.67	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	129.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	7.32	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.13	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	58300.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	21.3	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	46.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	14091.33	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	108.67	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1220.67	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.33	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5490000.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.5	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	139300.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	15470.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	91.0	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.43	pg	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	404000.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.0	fL	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.67	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	8.0	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.0	/100WBC	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1331670.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	57.33	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	43700.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	326.0	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	107.67	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	170.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	28000000.0	nM	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	100.33	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	766.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	786.33	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.3	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1606.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	134.33	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	125.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.98	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.77	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	63300.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	23.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	14059.67	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	0.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1173.67	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5560000.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.53	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	139700.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	15230.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	92.33	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.1	pg	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.13	fL	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.0	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.67	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1194330.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	58.67	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	43000.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	350.33	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	86.33	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	173.3	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	33330000.0	nM	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	1006.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	190.67	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1553.3	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	170.67	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	122.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	7.02	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	145.6	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.3	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	62300.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	13.3	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	14618.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1248.67	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5990000.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	37.8	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	150000.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	15870.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	397300.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.2	fL	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1182330.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	58.33	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	41300.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	343.67	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	92.33	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	183.3	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	25000000.0	nM	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	100.67	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	736.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	558.0	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1370.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	505.33	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	12.0	U.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	127.7	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.92	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	143.1	mEq.L-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	16.3	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	15154.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1379.33	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5630000.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	35.37	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	143300.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	16530.0	cells.uL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.5	pg	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	405300.0	ug.mL-1	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.9	fL	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	8.33	%	PMID[503896]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1331000.0	cells.uL-1	PMID[503896]
NPT605	Organism	Homo sapiens	Homo sapiens	DILI_severity_class	=	3.0	n.a.	PMID[503897]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	PMID[503898]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	PMID[503898]

☑ 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 NPC313821 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	94
0.1-0.2	4666
0.2-0.3	20522
0.3-0.4	14645
0.4-0.5	2115
0.5-0.6	584
0.6-0.7	66
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9062	High Similarity	NPC314387
0.6931	Remote Similarity	NPC470284
0.6778	Remote Similarity	NPC34291
0.6778	Remote Similarity	NPC126664
0.6731	Remote Similarity	NPC208537
0.6731	Remote Similarity	NPC270005
0.67	Remote Similarity	NPC476523
0.663	Remote Similarity	NPC115800
0.663	Remote Similarity	NPC163538
0.6604	Remote Similarity	NPC470283
0.6593	Remote Similarity	NPC171850
0.6522	Remote Similarity	NPC475715
0.6522	Remote Similarity	NPC473419
0.6522	Remote Similarity	NPC475127
0.6444	Remote Similarity	NPC233034
0.6413	Remote Similarity	NPC266242
0.6413	Remote Similarity	NPC474469
0.6413	Remote Similarity	NPC74555
0.6413	Remote Similarity	NPC195165
0.6413	Remote Similarity	NPC306763
0.6413	Remote Similarity	NPC254617
0.6383	Remote Similarity	NPC477200
0.6333	Remote Similarity	NPC163134
0.6333	Remote Similarity	NPC471419
0.6316	Remote Similarity	NPC474468
0.6304	Remote Similarity	NPC184150
0.6304	Remote Similarity	NPC141156
0.6304	Remote Similarity	NPC59221
0.63	Remote Similarity	NPC471420
0.6277	Remote Similarity	NPC223174
0.6277	Remote Similarity	NPC327753
0.6277	Remote Similarity	NPC475694
0.6277	Remote Similarity	NPC473710
0.6277	Remote Similarity	NPC327486
0.6263	Remote Similarity	NPC316807
0.625	Remote Similarity	NPC306838
0.6218	Remote Similarity	NPC63191
0.6218	Remote Similarity	NPC471202
0.6211	Remote Similarity	NPC476694
0.6211	Remote Similarity	NPC476696
0.6211	Remote Similarity	NPC476695
0.6196	Remote Similarity	NPC294883
0.6196	Remote Similarity	NPC12514
0.619	Remote Similarity	NPC470282
0.619	Remote Similarity	NPC52533
0.6176	Remote Similarity	NPC93630
0.6176	Remote Similarity	NPC165119
0.6174	Remote Similarity	NPC471844
0.6162	Remote Similarity	NPC325902
0.6132	Remote Similarity	NPC193386
0.6121	Remote Similarity	NPC59589
0.61	Remote Similarity	NPC150557
0.6078	Remote Similarity	NPC45906
0.6078	Remote Similarity	NPC81006
0.6078	Remote Similarity	NPC288415
0.6078	Remote Similarity	NPC149908
0.6078	Remote Similarity	NPC31313
0.6061	Remote Similarity	NPC329077
0.6044	Remote Similarity	NPC145627
0.6042	Remote Similarity	NPC299603
0.6042	Remote Similarity	NPC285014
0.6042	Remote Similarity	NPC28959
0.6042	Remote Similarity	NPC255535
0.6042	Remote Similarity	NPC137554
0.604	Remote Similarity	NPC90839
0.6036	Remote Similarity	NPC47076
0.6036	Remote Similarity	NPC134504
0.6036	Remote Similarity	NPC189629
0.6034	Remote Similarity	NPC475918
0.6	Remote Similarity	NPC279383
0.6	Remote Similarity	NPC268922
0.6	Remote Similarity	NPC474995
0.6	Remote Similarity	NPC478024
0.5968	Remote Similarity	NPC477237
0.5929	Remote Similarity	NPC220234
0.592	Remote Similarity	NPC470652
0.5918	Remote Similarity	NPC43219
0.5918	Remote Similarity	NPC315806
0.5913	Remote Similarity	NPC477198
0.5902	Remote Similarity	NPC474984
0.5895	Remote Similarity	NPC471418
0.5889	Remote Similarity	NPC170172
0.5889	Remote Similarity	NPC233364
0.5889	Remote Similarity	NPC471421
0.5882	Remote Similarity	NPC100204
0.5882	Remote Similarity	NPC83248
0.5877	Remote Similarity	NPC56298
0.5877	Remote Similarity	NPC206711
0.5877	Remote Similarity	NPC271207
0.5877	Remote Similarity	NPC471628
0.5877	Remote Similarity	NPC255175
0.5877	Remote Similarity	NPC225978
0.5876	Remote Similarity	NPC320012
0.5873	Remote Similarity	NPC477238
0.5868	Remote Similarity	NPC295444
0.5868	Remote Similarity	NPC273215
0.5868	Remote Similarity	NPC268327
0.5859	Remote Similarity	NPC86064
0.5851	Remote Similarity	NPC101746
0.5851	Remote Similarity	NPC474402
0.5851	Remote Similarity	NPC77191
0.5851	Remote Similarity	NPC69798
0.5851	Remote Similarity	NPC473952
0.5851	Remote Similarity	NPC116377
0.5843	Remote Similarity	NPC293551
0.5842	Remote Similarity	NPC314968
0.5842	Remote Similarity	NPC314772
0.5833	Remote Similarity	NPC292345
0.5825	Remote Similarity	NPC470783
0.582	Remote Similarity	NPC475988
0.5818	Remote Similarity	NPC173763
0.5818	Remote Similarity	NPC471098
0.5818	Remote Similarity	NPC62263
0.581	Remote Similarity	NPC155670
0.581	Remote Similarity	NPC95478
0.581	Remote Similarity	NPC145748
0.5806	Remote Similarity	NPC201968
0.5794	Remote Similarity	NPC477728
0.578	Remote Similarity	NPC474593
0.578	Remote Similarity	NPC477729
0.578	Remote Similarity	NPC475801
0.5763	Remote Similarity	NPC241394
0.5755	Remote Similarity	NPC325723
0.5755	Remote Similarity	NPC227051
0.5755	Remote Similarity	NPC277918
0.575	Remote Similarity	NPC474891
0.5745	Remote Similarity	NPC474928
0.5736	Remote Similarity	NPC470653
0.5736	Remote Similarity	NPC470654
0.5736	Remote Similarity	NPC470650
0.5727	Remote Similarity	NPC474576
0.5727	Remote Similarity	NPC476019
0.5726	Remote Similarity	NPC476877
0.5726	Remote Similarity	NPC296043
0.5702	Remote Similarity	NPC121479
0.5702	Remote Similarity	NPC57436
0.5699	Remote Similarity	NPC17455
0.5688	Remote Similarity	NPC322966
0.5686	Remote Similarity	NPC233108
0.5684	Remote Similarity	NPC286851
0.5684	Remote Similarity	NPC303798
0.568	Remote Similarity	NPC329216
0.5678	Remote Similarity	NPC166242
0.5678	Remote Similarity	NPC189854
0.5678	Remote Similarity	NPC322449
0.5678	Remote Similarity	NPC92874
0.5678	Remote Similarity	NPC62845
0.5678	Remote Similarity	NPC128303
0.5676	Remote Similarity	NPC475603
0.5676	Remote Similarity	NPC61894
0.5676	Remote Similarity	NPC315237
0.5673	Remote Similarity	NPC476302
0.5657	Remote Similarity	NPC474403
0.5656	Remote Similarity	NPC476875
0.5652	Remote Similarity	NPC475440
0.5645	Remote Similarity	NPC50694
0.5641	Remote Similarity	NPC301148
0.5641	Remote Similarity	NPC124554
0.5641	Remote Similarity	NPC5864
0.5631	Remote Similarity	NPC473984
0.5631	Remote Similarity	NPC312315
0.563	Remote Similarity	NPC135216
0.563	Remote Similarity	NPC101106
0.563	Remote Similarity	NPC325900
0.563	Remote Similarity	NPC476876
0.563	Remote Similarity	NPC10897
0.5619	Remote Similarity	NPC36927
0.5619	Remote Similarity	NPC271772
0.5618	Remote Similarity	NPC275727
0.5615	Remote Similarity	NPC471087
0.5615	Remote Similarity	NPC326386
0.5615	Remote Similarity	NPC477985
0.5614	Remote Similarity	NPC471843
0.5612	Remote Similarity	NPC478256
0.5607	Remote Similarity	NPC477199
0.5606	Remote Similarity	NPC470651
0.5606	Remote Similarity	NPC470655
0.5603	Remote Similarity	NPC315036
0.56	Remote Similarity	NPC313813

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 NPC313821 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	68
0.1-0.2	1031
0.2-0.3	4928
0.3-0.4	2497
0.4-0.5	474
0.5-0.6	129
0.6-0.7	12
0.7-0.8	1
0.8-0.85	3
0.85-0.9	1
0.9-0.95	3
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD3191	Approved
1.0	High Similarity	NPD3190	Approved
1.0	High Similarity	NPD3189	Approved
0.9062	High Similarity	NPD3185	Approved
0.9062	High Similarity	NPD3182	Approved
0.9062	High Similarity	NPD3184	Approved
0.9062	High Similarity	NPD3183	Approved
0.8447	Intermediate Similarity	NPD3188	Approved
0.8131	Intermediate Similarity	NPD7915	Approved
0.8131	Intermediate Similarity	NPD7916	Approved
0.6837	Remote Similarity	NPD883	Phase 2
0.6837	Remote Similarity	NPD882	Phase 2
0.6778	Remote Similarity	NPD9443	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD3187	Discontinued
0.6444	Remote Similarity	NPD9440	Discontinued
0.6413	Remote Similarity	NPD9444	Discontinued
0.64	Remote Similarity	NPD2691	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD8174	Phase 2
0.6346	Remote Similarity	NPD4759	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD3723	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD9445	Approved
0.6271	Remote Similarity	NPD7914	Suspended
0.6121	Remote Similarity	NPD8307	Discontinued
0.6121	Remote Similarity	NPD8140	Approved
0.6111	Remote Similarity	NPD393	Approved
0.6066	Remote Similarity	NPD7992	Clinical (unspecified phase)
0.6034	Remote Similarity	NPD5376	Approved
0.6019	Remote Similarity	NPD6943	Clinical (unspecified phase)
0.6	Remote Similarity	NPD9455	Approved
0.6	Remote Similarity	NPD8045	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD7844	Discontinued
0.5926	Remote Similarity	NPD3716	Discontinued
0.5918	Remote Similarity	NPD9653	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD8305	Approved
0.5882	Remote Similarity	NPD8306	Approved
0.5877	Remote Similarity	NPD4838	Approved
0.5877	Remote Similarity	NPD4836	Approved
0.5877	Remote Similarity	NPD4837	Approved
0.5877	Remote Similarity	NPD4835	Approved
0.5842	Remote Similarity	NPD9435	Approved
0.5842	Remote Similarity	NPD9434	Approved
0.5833	Remote Similarity	NPD618	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD4260	Discontinued
0.5833	Remote Similarity	NPD8087	Discontinued
0.5794	Remote Similarity	NPD8345	Approved
0.5794	Remote Similarity	NPD8346	Approved
0.5794	Remote Similarity	NPD8347	Approved
0.5745	Remote Similarity	NPD4272	Discontinued
0.5743	Remote Similarity	NPD372	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD8394	Approved
0.5702	Remote Similarity	NPD4282	Approved
0.5702	Remote Similarity	NPD35	Approved
0.5702	Remote Similarity	NPD4833	Approved
0.5701	Remote Similarity	NPD394	Phase 3
0.5678	Remote Similarity	NPD6946	Approved
0.5678	Remote Similarity	NPD2700	Approved
0.5657	Remote Similarity	NPD6704	Discontinued
0.563	Remote Similarity	NPD4211	Phase 1
0.5625	Remote Similarity	NPD358	Approved
0.5625	Remote Similarity	NPD357	Approved
0.5625	Remote Similarity	NPD359	Approved
0.5625	Remote Similarity	NPD356	Approved
0.5614	Remote Similarity	NPD6428	Approved
0.5612	Remote Similarity	NPD2696	Approved
0.5612	Remote Similarity	NPD2695	Approved
0.5612	Remote Similarity	NPD2697	Approved
0.5612	Remote Similarity	NPD2694	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