NPASS Compound

Structure

NPC478433 OpenBabel06302216192D 26 28 0 0 1 0 0 0 0 0999 V2000 3.4049 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 -2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -1.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 O 0 0 0 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 1.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9511 1.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 3.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 0.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 1 0 0 0 12 13 1 1 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	380.1
Volume:	354.344
LogP:	1.675
LogD:	0.58
LogS:	-2.855
# Rotatable Bonds:	6
TPSA:	105.17
# H-Bond Aceptor:	8
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	9

MedChem Properties

QED Drug-Likeness Score:	0.733
Synthetic Accessibility Score:	3.379
Fsp3:	0.471
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	1
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.839
MDCK Permeability:	4.35832316725282e-06
Pgp-inhibitor:	0.004
Pgp-substrate:	0.303
Human Intestinal Absorption (HIA):	0.541
20% Bioavailability (F20%):	0.992
30% Bioavailability (F30%):	0.896

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.074
Plasma Protein Binding (PPB):	50.772911071777344%
Volume Distribution (VD):	0.228
Pgp-substrate:	60.260372161865234%

ADMET: Metabolism

CYP1A2-inhibitor:	0.017
CYP1A2-substrate:	0.096
CYP2C19-inhibitor:	0.03
CYP2C19-substrate:	0.197
CYP2C9-inhibitor:	0.023
CYP2C9-substrate:	0.454
CYP2D6-inhibitor:	0.068
CYP2D6-substrate:	0.141
CYP3A4-inhibitor:	0.015
CYP3A4-substrate:	0.078

ADMET: Excretion

Clearance (CL):	6.025
Half-life (T1/2):	0.945

ADMET: Toxicity

hERG Blockers:	0.009
Human Hepatotoxicity (H-HT):	0.132
Drug-inuced Liver Injury (DILI):	0.969
AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.018
Maximum Recommended Daily Dose:	0.003
Skin Sensitization:	0.196
Carcinogencity:	0.011
Eye Corrosion:	0.003
Eye Irritation:	0.008
Respiratory Toxicity:	0.016

Download Data

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

Natural Product: NPC478433

Natural Product ID:	NPC478433
*Common Name:**	RJQXTJLFIWVMTO-TYNCELHUSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	RJQXTJLFIWVMTO-TYNCELHUSA-N
Standard InCHI:	InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1
SMILES:	CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)N=C(c1c(cccc1OC)OC)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	6087
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:0000348] Peptides [CHEMONTID:0004830] Dipeptides

*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
NPO2575	Psorothamnus fremontii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26469557]
NPO2575	Psorothamnus fremontii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2681536]
NPO40802	Bulbine natalensis	Species	n.a.	n.a.	Rhizomes	n.a.	n.a.	PMID[31287681]
NPO2575	Psorothamnus fremontii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

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

NP Quantity Composition/Concentration

Organism ID	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	29
MIC	243
Others	22

Activity Type	# Activity
Cell Line	1
Individual Protein	1
NON-MOLECULAR	8
Organism	283
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC50	>	200000.0	nM	PMID[27036520]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.12	ug.mL-1	DOI[10.1016/S0960-894X(01)80919-7]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	6.25	ug.mL-1	DOI[10.1016/S0960-894X(01)80919-7]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100.0	ug.mL-1	DOI[10.1016/S0960-894X(01)80919-7]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50.0	ug.mL-1	DOI[10.1016/S0960-894X(01)80927-6]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	6.25	ug.mL-1	DOI[10.1016/S0960-894X(01)80927-6]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	<=	0.78	ug.mL-1	DOI[10.1016/S0960-894X(01)80927-6]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.12	ug.mL-1	DOI[10.1016/S0960-894X(01)80927-6]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	25.0	ug.mL-1	DOI[10.1016/S0960-894X(01)80927-6]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100.0	ug.mL-1	DOI[10.1016/S0960-894X(01)80927-6]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug.mL-1	DOI[10.1016/S0960-894X(01)80927-6]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug.mL-1	DOI[10.1016/S0960-894X(96)00285-5]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32.0	ug.mL-1	DOI[10.1016/S0960-894X(96)00285-5]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	128.0	ug.mL-1	DOI[10.1016/S0960-894X(96)00285-5]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>	128.0	ug.mL-1	DOI[10.1016/S0960-894X(96)00285-5]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	800.0	ug.mL-1	PMID[11755333]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	>	800.0	ug ml-1	PMID[11755333]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[8336336]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64.0	ug.mL-1	PMID[8336336]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8.0	ug.mL-1	PMID[8336336]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	4.0	ug.mL-1	PMID[8336336]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	0.5	ug.mL-1	PMID[8336336]
NPT1122	Organism	Haemophilus influenzae	Haemophilus influenzae	MIC	=	4.0	ug.mL-1	PMID[8336336]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	128.0	ug.mL-1	PMID[8336336]
NPT2916	Organism	Klebsiella	Klebsiella	MIC	=	32.0	ug.mL-1	PMID[8336336]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	>	128.0	ug.mL-1	PMID[8336336]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	128.0	ug.mL-1	PMID[8336336]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	256.0	ug.mL-1	PMID[8336336]
NPT2	Others	Unspecified		IC50	=	456.0	ug.mL-1	PMID[8336336]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[8336336]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	512.0	ug.mL-1	PMID[8336336]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC50	=	32.0	ug.mL-1	PMID[14998336]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	>	64.0	ug.mL-1	PMID[14998336]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1000.0	nM	PMID[17489580]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32000.0	nM	PMID[17489580]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.12	ug.mL-1	PMID[17307987]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	8.0	ug.mL-1	PMID[17307987]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	512.0	ug.mL-1	PMID[8984155]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	<	4.0	ug.mL-1	PMID[8984155]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	256.0	ug.mL-1	PMID[8984155]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	<	4.0	ug.mL-1	PMID[8984155]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	256.0	ug.mL-1	PMID[8984155]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	<	4.0	ug.mL-1	PMID[8984155]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	128.0	ug.mL-1	PMID[8984155]
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	512.0	ug.mL-1	PMID[8984155]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.6	ug.mL-1	PMID[9392889]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100.0	ug.mL-1	PMID[9392889]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	100.0	ug.mL-1	PMID[9392889]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	3.1	ug.mL-1	PMID[9392889]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	500.0	ug.mL-1	PMID[9392889]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.6	ug.mL-1	PMID[9392889]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	100.0	ug.mL-1	PMID[9392889]
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	100.0	ug.mL-1	PMID[9392889]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	128.0	ug.mL-1	PMID[17591849]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	1024.0	ug.mL-1	PMID[17591849]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	400.0	ug.mL-1	PMID[18056270]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	12.5	ug.mL-1	PMID[18070966]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	25.0	ug.mL-1	PMID[18070966]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	6.3	ug.mL-1	PMID[18070966]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50.0	ug.mL-1	PMID[18070966]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1600.0	ug.mL-1	PMID[18070966]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	800.0	ug.mL-1	PMID[18070966]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	100.0	ug.mL-1	PMID[18070966]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	400.0	ug.mL-1	PMID[18070966]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3130.0	nM	PMID[20044260]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	400000.0	nM	PMID[20044260]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	0.4	ug.mL-1	PMID[19904995]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.5	ug.mL-1	PMID[19904995]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	0.256	ug.mL-1	PMID[19124662]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	IZ	=	25.6	mm	PMID[20713661]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	IZ	=	26.7	mm	PMID[20713661]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC50	=	256.0	ug.mL-1	PMID[21388139]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	>	256.0	ug.mL-1	PMID[21388139]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	65700.0	nM	DOI[10.1007/s00044-012-0363-9]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	65700.0	nM	DOI[10.1007/s00044-012-0363-9]
NPT1246	Organism	Salmonella	Salmonella	MIC	>	200000.0	nM	DOI[10.1007/s00044-012-0363-9]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	200000.0	nM	DOI[10.1007/s00044-012-0363-9]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	5260.0	nM	DOI[10.1007/s00044-012-0363-9]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	10.77	mm	PMID[24269165]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.125	ug.mL-1	PMID[24269165]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug.mL-1	PMID[24630564]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	50.0	ug.mL-1	PMID[24630564]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	50.0	ug.mL-1	PMID[24630564]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>	50.0	ug.mL-1	PMID[24630564]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.04	ug.mL-1	PMID[24992075]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	6.25	ug.mL-1	PMID[24992075]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	50.0	ug.mL-1	PMID[24992075]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	50.0	ug.mL-1	PMID[24992075]
NPT877	Individual Protein	Solute carrier family 22 member 8	Mus musculus	IC50	=	116000.0	nM	PMID[23344796]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	12.5	ug ml-1	PMID[25756620]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.1	ug.mL-1	PMID[25756620]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	0.4	ug.mL-1	PMID[25756620]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	10.1	ug.mL-1	PMID[25756620]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50.0	ug.mL-1	PMID[25756620]
NPT1204	Organism	Enterococcus faecalis ATCC 29212	Enterococcus faecalis ATCC 29212	IC50	=	15.3	ug.mL-1	PMID[25756620]
NPT1204	Organism	Enterococcus faecalis ATCC 29212	Enterococcus faecalis ATCC 29212	MIC	=	25.0	ug.mL-1	PMID[25756620]
NPT1204	Organism	Enterococcus faecalis ATCC 29212	Enterococcus faecalis ATCC 29212	MBC	=	50.0	ug ml-1	PMID[25756620]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	IC50	=	14.2	ug.mL-1	PMID[25756620]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	50.0	ug.mL-1	PMID[25756620]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MBC	=	50.0	ug ml-1	PMID[25756620]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.78	ug.mL-1	PMID[26125976]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	200.0	ug.mL-1	PMID[26185006]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	0.98	ug.mL-1	PMID[26483137]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.95	ug.mL-1	PMID[26483137]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	7.8	ug.mL-1	PMID[26483137]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	2.2	ug.mL-1	PMID[26483137]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	31.3	ug.mL-1	PMID[26483137]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	11.8	ug.mL-1	PMID[26483137]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.9	ug.mL-1	PMID[26483137]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	1.9	ug.mL-1	PMID[26483137]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.9	ug.mL-1	PMID[26483137]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	1.2	ug.mL-1	PMID[26483137]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	1.3	ug.mL-1	PMID[26483137]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	1000.0	ug.mL-1	PMID[26483137]
NPT19	Organism	Escherichia coli	Escherichia coli	IC50	>	1000.0	ug.mL-1	PMID[26483137]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	0.5	ug.mL-1	PMID[26469557]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	>	50.0	ug.mL-1	PMID[26469557]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	3.0	ug.mL-1	PMID[26469557]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	3.2	ug.mL-1	PMID[26469557]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	26.9	ug.mL-1	PMID[26469557]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MBC	>	200.0	uM	PMID[27036520]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	3130.0	nM	PMID[27036520]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	100000.0	nM	PMID[27036520]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	200000.0	nM	PMID[27036520]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC90	>	128.0	ug.mL-1	PMID[27663549]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	>	200000.0	nM	PMID[27517802]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.5	ug.mL-1	PMID[28426995]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[28426995]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	192.0	ug.mL-1	PMID[28426995]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	4.0	ug.mL-1	PMID[28426995]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	6.0	ug.mL-1	PMID[28426995]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[28426995]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	192.0	ug.mL-1	PMID[28426995]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	192.0	ug.mL-1	PMID[28426995]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>	192.0	ug.mL-1	PMID[28426995]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[29957525]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	128.0	ug.mL-1	PMID[29957525]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Ratio	=	8.0	n.a.	PMID[31520928]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FC	=	8.0	n.a.	PMID[31520928]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	1200.0	ug.mL-1	PMID[31520928]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[31520928]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Ratio	=	4.0	n.a.	PMID[30347327]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Ratio	=	32.0	n.a.	PMID[30347327]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1024.0	ug.mL-1	PMID[30503946]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	256.0	ug.mL-1	PMID[30503946]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	128.0	ug.mL-1	PMID[30503946]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64.0	ug.mL-1	PMID[30503946]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32.0	ug.mL-1	PMID[30503946]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[30503946]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8.0	ug.mL-1	PMID[30503946]
NPT20	Organism	Candida albicans	Candida albicans	IC50	>	300.0	nM	PMID[31287681]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	IC50	>	300.0	nM	PMID[31287681]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	IC50	>	300.0	nM	PMID[31287681]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	30.0	nM	PMID[31287681]
NPT19	Organism	Escherichia coli	Escherichia coli	IC50	>	300.0	nM	PMID[31287681]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	IC50	=	300.0	nM	PMID[31287681]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[32206237]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	32.0	ug.mL-1	PMID[32206237]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	400000.0	nM	PMID[30784879]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	400000.0	nM	PMID[30784879]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	400000.0	nM	PMID[30784879]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	400000.0	nM	PMID[30784879]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	400000.0	nM	PMID[30784879]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	400000.0	nM	PMID[30784879]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	400000.0	nM	PMID[30784879]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	250.0	ug.mL-1	PMID[30904780]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	1024.0	ug.mL-1	PMID[31991335]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	16.0	ug.mL-1	PMID[31991335]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug.mL-1	PMID[31991335]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[33190958]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	64.0	ug.mL-1	PMID[33190958]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32.0	ug.mL-1	PMID[33190958]

☑ 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 NPC478433 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	203
0.1-0.2	1499
0.2-0.3	9276
0.3-0.4	9373
0.4-0.5	11477
0.5-0.6	10431
0.6-0.7	418
0.7-0.8	19
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID

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 NPC478433 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	131
0.1-0.2	500
0.2-0.3	1285
0.3-0.4	2219
0.4-0.5	3115
0.5-0.6	1640
0.6-0.7	212
0.7-0.8	37
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage

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