NPASS Compound

Structure

NPC478574 OpenBabel06302215352D 40 42 0 0 1 0 0 0 0 0999 V2000 1.3262 -3.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -2.2272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2330 -1.3612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4240 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -0.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8157 -1.0248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7111 -2.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 -1.0248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5477 -2.0248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4137 -2.5248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2798 -2.0248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2798 -1.0248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4137 -0.5248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4137 0.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -2.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0118 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0118 -1.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8778 -2.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4137 -3.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -2.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -3.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 -4.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -4.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 0.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5352 1.6473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4158 1.9563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6942 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 -0.0511 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 -2.1100 1.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 2.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 2.3164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 40 1 1 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 6 27 1 1 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 1 0 0 0 12 13 1 0 0 0 0 12 22 1 6 0 0 0 13 14 1 0 0 0 0 13 18 1 1 0 0 0 14 15 1 0 0 0 0 14 17 1 6 0 0 0 15 16 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 28 27 1 6 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 30 1 0 0 0 0 29 38 1 6 0 0 0 30 31 1 0 0 0 0 30 37 1 1 0 0 0 31 32 1 0 0 0 0 31 36 1 6 0 0 0 32 33 1 1 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 38 39 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	581.27
Volume:	520.653
LogP:	-3.002
LogD:	-1.256
LogS:	-1.028
# Rotatable Bonds:	9
TPSA:	336.43
# H-Bond Aceptor:	19
# H-Bond Donor:	16
# Rings:	3
# Heavy Atoms:	19

MedChem Properties

QED Drug-Likeness Score:	0.068
Synthetic Accessibility Score:	5.678
Fsp3:	0.857
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	2
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.307
MDCK Permeability:	0.00022487113892566413
Pgp-inhibitor:	0.002
Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.959
20% Bioavailability (F20%):	0.929
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.268
Plasma Protein Binding (PPB):	26.83654022216797%
Volume Distribution (VD):	0.329
Pgp-substrate:	65.00798797607422%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001
CYP1A2-substrate:	0.082
CYP2C19-inhibitor:	0.004
CYP2C19-substrate:	0.041
CYP2C9-inhibitor:	0.001
CYP2C9-substrate:	0.004
CYP2D6-inhibitor:	0.004
CYP2D6-substrate:	0.091
CYP3A4-inhibitor:	0.002
CYP3A4-substrate:	0.001

ADMET: Excretion

Clearance (CL):	0.786
Half-life (T1/2):	0.357

ADMET: Toxicity

hERG Blockers:	0.154
Human Hepatotoxicity (H-HT):	0.346
Drug-inuced Liver Injury (DILI):	0.042
AMES Toxicity:	0.074
Rat Oral Acute Toxicity:	0.048
Maximum Recommended Daily Dose:	0.002
Skin Sensitization:	0.14
Carcinogencity:	0.016
Eye Corrosion:	0.003
Eye Irritation:	0.005
Respiratory Toxicity:	0.735

Download Data

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

Natural Product: NPC478574

Natural Product ID:	NPC478574
*Common Name:**	UCSJYZPVAKXKNQ-ZCTIVXDHSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	UCSJYZPVAKXKNQ-ZCTIVXDHSA-N
Standard InCHI:	InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m0/s1
SMILES:	C[C@H]1[C@](C=O)([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)NC(=N)N)O)NC(=N)N)O[C@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)NC)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	6602485
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates [CHEMONTID:0003305] Aminosaccharides [CHEMONTID:0000282] Aminoglycosides [CHEMONTID:0001675] Aminocyclitol glycosides

*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
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	DOI[10.1016/0006-291X(79)91731-5]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	DOI[10.1093/emboj/18.8.2021]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[1091286]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10977898]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[1100617]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11745165]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11750815]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[12369847]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[12467448]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[12805358]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	ChEBI[131529]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[13610867]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[13831814]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[14973046]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15031653]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15292242]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15610037]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[1644759]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16630633]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[170247]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17765195]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[179975]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19026742]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19514719]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19561621]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21437340]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21988831]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22289691]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22855027]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[23537328]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[23676670]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[241475]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24206068]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24783849]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24831709]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24939187]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24966042]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24967680]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[2543976]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25867074]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26195826]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26337258]
NPO40151	Guignardia sp.	Species	Phyllostictaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26577190]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26670289]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26826371]
NPO40080	Colletotrichum sp. BS4	Strain	Glomerellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26905687]
NPO40488	Cochliobolus lunatus SCSIO41401	Strain	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29786436]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29897754]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[30302998]
NPO40726	Hormoscilla sp. VPG 16-59	Strain	Gomontiellaceae	Bacteria	n.a.	n.a.	n.a.	PMID[30489078]
NPO40488	Cochliobolus lunatus SCSIO41401	Strain	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30516983]
NPO40039	Atriplex tatarica	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31181926]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[318639]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[3283102]
NPO40639	Penicillium sp. Sb62	Strain	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33314934]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[398096]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[4877125]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[4879561]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[4908789]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[5332408]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[6102982]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[6284709]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[6338507]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[7042909]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[7601837]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[8852895]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9470222]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	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	1
MIC	118
Others	82

Activity Type	# Activity
Cell Line	13
Individual Protein	3
Organism	183
Others	1
Uncleic Acid	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1970	Cell Line	THP-1	Homo sapiens	IC50	>	258000.0	nM	PMID[29529504]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	100.0	%	PMID[29529504]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	90.0	%	PMID[29529504]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	99.0	%	PMID[29529504]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	86.0	%	PMID[29529504]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	98.0	%	PMID[29529504]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	84.0	%	PMID[29529504]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	89.0	%	PMID[29529504]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	77.0	%	PMID[29529504]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	80.0	%	PMID[29529504]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	69.0	%	PMID[29529504]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	75.0	%	PMID[29529504]
NPT1970	Cell Line	THP-1	Homo sapiens	Activity	=	55.0	%	PMID[29529504]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	FC	=	1.0	n.a.	PMID[27397500]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	FC	=	1.0	n.a.	PMID[27397500]
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	FC	=	1.0	n.a.	PMID[27397500]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2.4	ug.mL-1	PMID[26577190]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	1.7	ug.mL-1	PMID[26577190]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	18.0	mm	PMID[29227933]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	25.0	ug.mL-1	PMID[29786436]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	IZ	=	22.5	mm	PMID[28927905]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	20.3	mm	PMID[28927905]
NPT1242	Organism	Salmonella typhi	Salmonella enterica subsp. enterica serovar Typhi	IZ	=	27.0	mm	PMID[28927905]
NPT1398	Organism	Salmonella paratyphi	Salmonella enterica subsp. enterica serovar Paratyphi A	IZ	=	30.0	mm	PMID[28927905]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	6.25	ug.mL-1	PMID[28927905]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MBC	=	6.25	ug ml-1	PMID[28927905]
NPT1242	Organism	Salmonella typhi	Salmonella enterica subsp. enterica serovar Typhi	MIC	=	6.25	ug.mL-1	PMID[28927905]
NPT1242	Organism	Salmonella typhi	Salmonella enterica subsp. enterica serovar Typhi	MBC	=	6.25	ug ml-1	PMID[28927905]
NPT1398	Organism	Salmonella paratyphi	Salmonella enterica subsp. enterica serovar Paratyphi A	MIC	=	6.25	ug.mL-1	PMID[28927905]
NPT1398	Organism	Salmonella paratyphi	Salmonella enterica subsp. enterica serovar Paratyphi A	MBC	=	6.25	ug ml-1	PMID[28927905]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	500.0	ug ml-1	PMID[28988624]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	500.0	ug ml-1	PMID[28988624]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2090.0	nM	PMID[29422389]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	5240.0	nM	PMID[29422389]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	430.0	nM	PMID[29529504]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	69000.0	nM	PMID[29529504]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	0.7	ug.mL-1	PMID[29544148]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	6.25	ug.mL-1	PMID[29544148]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	1320.0	nM	PMID[29638121]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	4000.0	nM	PMID[30097361]
NPT19	Organism	Escherichia coli	Escherichia coli	MBC99.5	=	51.6	10'-2microM	PMID[30107969]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	258.0	nM	PMID[30107969]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBC99.5	=	25.8	10'-2microM	PMID[30107969]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	129.0	nM	PMID[30107969]
NPT19	Organism	Escherichia coli	Escherichia coli	MBC99.5	=	34.4	10'-2microM	PMID[30107969]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	172.0	nM	PMID[30107969]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBC99.5	=	34.4	10'-2microM	PMID[30107969]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	172.0	nM	PMID[30107969]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MBC99.5	=	8.6	10'-2microM	PMID[30107969]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	43.0	nM	PMID[30107969]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MBC99.5	=	34.4	10'-2microM	PMID[30107969]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	172.0	nM	PMID[30107969]
NPT3888	Organism	Micrococcus flavus	Micrococcus flavus	MBC99.5	=	17.2	10'-2microM	PMID[30107969]
NPT3888	Organism	Micrococcus flavus	Micrococcus flavus	MIC	=	86.0	nM	PMID[30107969]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MBC99.5	=	51.6	10'-2microM	PMID[30107969]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	258.0	nM	PMID[30107969]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MBC99.5	=	8.6	10'-2microM	PMID[30107969]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	43.0	nM	PMID[30107969]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC99.5	=	34.4	10'-2microM	PMID[30107969]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	172.0	nM	PMID[30107969]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	258.0	nM	PMID[30107969]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	4.3	10'-2 umol/ml	PMID[30108732]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MBC99.5	=	8.6	10'-2 umol/ml	PMID[30108732]
NPT3888	Organism	Micrococcus flavus	Micrococcus flavus	MIC	=	8.6	10'-2 umol/ml	PMID[30108732]
NPT3888	Organism	Micrococcus flavus	Micrococcus flavus	MBC99.5	=	17.2	10'-2 umol/ml	PMID[30108732]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	17.2	10'-2 umol/ml	PMID[30108732]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC99.5	=	34.4	10'-2 umol/ml	PMID[30108732]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	25.8	10'-2 umol/ml	PMID[30108732]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MBC99.5	=	51.6	10'-2 umol/ml	PMID[30108732]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	17.2	10'-2 umol/ml	PMID[30108732]
NPT19	Organism	Escherichia coli	Escherichia coli	MBC99.5	=	34.4	10'-2 umol/ml	PMID[30108732]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	4.3	10'-2 umol/ml	PMID[30108732]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MBC99.5	=	8.6	10'-2 umol/ml	PMID[30108732]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	17.2	10'-2 umol/ml	PMID[30108732]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBC99.5	=	34.4	10'-2 umol/ml	PMID[30108732]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	17.2	10'-2 umol/ml	PMID[30108732]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MBC99.5	=	34.4	10'-2 umol/ml	PMID[30108732]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	1.56	ug.mL-1	PMID[30108731]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4.3	10'-2mmol/ml	PMID[30108976]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	17.2	10'-2mmol/ml	PMID[30108976]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	4.3	10'-2mmol/ml	PMID[30108976]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	17.2	10'-2mmol/ml	PMID[30108976]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	8.6	10'-2mmol/ml	PMID[30108976]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	17.2	10'-2mmol/ml	PMID[30108976]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	4.3	10'-2mmol/ml	PMID[30108976]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	34.4	10'-2mmol/ml	PMID[30108976]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MBC	=	8.6	10'-2mmol/ml	PMID[30108976]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBC	=	34.4	10'-2mmol/ml	PMID[30108976]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBC	=	17.2	10'-2mmol/ml	PMID[30108976]
NPT19	Organism	Escherichia coli	Escherichia coli	MBC	=	34.4	10'-2mmol/ml	PMID[30108976]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MBC	=	8.6	10'-2mmol/ml	PMID[30108976]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	480.0	nM	PMID[30108841]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	1.25	ug.mL-1	PMID[30108910]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IZ	=	16.0	mm	PMID[30243590]
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	13.0	mm	PMID[30243590]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	25.0	ug	PMID[30243590]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	25.0	ug	PMID[30243590]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	21500.0	nM	PMID[31550659]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	21500.0	nM	PMID[31550659]
NPT4839	Organism	Staphylococcus intermedius	Staphylococcus intermedius	MIC	=	10700.0	nM	PMID[31550659]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	21500.0	nM	PMID[31550659]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	6.25	ug.mL-1	PMID[30448416]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	17.25	ug.mL-1	PMID[30448416]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	17.25	ug.mL-1	PMID[30448416]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	17.25	ug.mL-1	PMID[30448416]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	3.1	ug.mL-1	PMID[30489078]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	6.2	ug.mL-1	PMID[30489078]
NPT3888	Organism	Micrococcus flavus	Micrococcus flavus	MIC	=	344200.0	nM	PMID[31181926]
NPT3888	Organism	Micrococcus flavus	Micrococcus flavus	MBC	=	516.3	uM	PMID[31181926]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	344200.0	nM	PMID[31181926]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MBC	=	516.3	uM	PMID[31181926]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	344200.0	nM	PMID[31181926]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBC	=	516.3	uM	PMID[31181926]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	344200.0	nM	PMID[31181926]
NPT19	Organism	Escherichia coli	Escherichia coli	MBC	=	516.3	uM	PMID[31181926]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	52.5	%	PMID[31181926]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	74.6	%	PMID[31181926]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	89.3	%	PMID[31181926]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	4.0	ug.mL-1	PMID[30530192]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.0	ug.mL-1	PMID[26905687]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	5.0	ug.mL-1	PMID[26905687]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	10.0	ug.mL-1	PMID[26905687]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	5.0	ug.mL-1	PMID[26905687]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MBC	=	1.3	umol/L	PMID[27436581]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MBC	=	2.1	umol/L	PMID[27436581]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	IZ	=	25.0	mm	PMID[27476145]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	IZ	=	18.0	mm	PMID[27476145]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	IZ	=	20.0	mm	PMID[27476145]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IZ	=	25.0	mm	PMID[27476145]
NPT2909	Organism	Shigella flexneri	Shigella flexneri	IZ	=	30.0	mm	PMID[27476145]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	IZ	=	26.0	mm	PMID[27476145]
NPT720	Organism	Enterobacter aerogenes	Enterobacter aerogenes	IZ	=	22.0	mm	PMID[27476145]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	14.0	mm	PMID[27476145]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	30.0	mm	PMID[27476145]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	25000.0	nM	PMID[27476145]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	30000.0	nM	PMID[27476145]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	6250.0	nM	PMID[27476145]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	25000.0	nM	PMID[27476145]
NPT2909	Organism	Shigella flexneri	Shigella flexneri	MIC	=	6250.0	nM	PMID[27476145]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	6250.0	nM	PMID[27476145]
NPT720	Organism	Enterobacter aerogenes	Enterobacter aerogenes	MIC	=	25000.0	nM	PMID[27476145]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	6250.0	nM	PMID[27476145]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	10700.0	nM	PMID[27595420]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	MIC	=	5.8	ug.mL-1	PMID[26928299]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	2.9	ug.mL-1	PMID[26928299]
NPT2	Others	Unspecified		MIC	=	6.25	ug.mL-1	PMID[33039564]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.1	ug.mL-1	PMID[33314934]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2.3	ug.mL-1	PMID[33314934]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	1.0	ug.mL-1	PMID[31753514]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	16.0	ug.mL-1	PMID[31753514]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	<	3.1	ug.mL-1	PMID[31753514]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	25.0	ug.mL-1	PMID[31753514]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	0.5	ug.mL-1	PMID[31951961]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	100.0	ug.mL-1	PMID[33253880]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	100.0	ug.mL-1	PMID[33253880]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBC	=	0.2	mg/ml	PMID[33253880]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	150.0	ug.mL-1	PMID[33253880]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	0.3	mg/ml	PMID[33253880]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	150.0	ug.mL-1	PMID[33253880]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MBC	=	0.3	mg/ml	PMID[33253880]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	50.0	ug.mL-1	PMID[33253880]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBC	=	0.1	mg/ml	PMID[33253880]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	100.0	ug.mL-1	PMID[33253880]
NPT19	Organism	Escherichia coli	Escherichia coli	MBC	=	0.2	mg/ml	PMID[33253880]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	100.0	ug.mL-1	PMID[33253880]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MBC	=	0.2	mg/ml	PMID[33253880]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	2.0	ug.mL-1	PMID[30826511]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2.0	ug.mL-1	PMID[30826511]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	4.0	ug.mL-1	PMID[30826511]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[30826511]
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	22.2	mm	PMID[32961321]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	IZ	=	25.0	mm	PMID[32961321]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	30.6	mm	PMID[32961321]
NPT1242	Organism	Salmonella typhi	Salmonella enterica subsp. enterica serovar Typhi	IZ	=	29.1	mm	PMID[32961321]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	5300.0	nM	PMID[32961321]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	5300.0	nM	PMID[32961321]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	5300.0	nM	PMID[32961321]
NPT1242	Organism	Salmonella typhi	Salmonella enterica subsp. enterica serovar Typhi	MIC	=	5300.0	nM	PMID[32961321]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	0.8	ug.mL-1	PMID[33130292]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	<	690.0	nM	PMID[33069433]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	87830.0	nM	PMID[33069433]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	1.0	ug.mL-1	PMID[33190958]
NPT536	Uncleic Acid	microRNA 21	Homo sapiens	Inhibition	=	107.0	%	PMID[30109002]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	6.25	ug.mL-1	PMID[33032083]
NPT1177	Organism	Mycobacterium phlei	Mycobacterium phlei	MIC	=	6.25	ug.mL-1	PMID[33032083]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	4.0	ug.mL-1	PMID[33032083]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[32283299]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32.0	ug.mL-1	PMID[32283299]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	8.0	ug.mL-1	PMID[32283299]
NPT4806	Organism	Campylobacter coli	Campylobacter coli	MIC	=	32.0	ug.mL-1	PMID[32283299]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	8.0	ug.mL-1	PMID[32283299]
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC	=	16.0	ug.mL-1	PMID[32283299]

☑ 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 NPC478574 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	297
0.1-0.2	5586
0.2-0.3	21549
0.3-0.4	12768
0.4-0.5	2273
0.5-0.6	153
0.6-0.7	53
0.7-0.8	12
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	5

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 NPC478574 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	95
0.1-0.2	1923
0.2-0.3	5120
0.3-0.4	1646
0.4-0.5	241
0.5-0.6	73
0.6-0.7	35
0.7-0.8	13
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	3

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