NPASS Compound

Natural Product: NPC611914

Natural Product ID	NPC611914
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	NSKGQURZWSPSBC-VVPCINPTSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL221572
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 65 67 0 0 0 0 0 0 0 0999 V2000 -5.2139 -1.5775 2.8905 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 -0.8874 2.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 0.2871 1.6172 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0770 0.9020 1.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 0.1726 0.5400 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1785 0.8766 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 0.5200 0.3566 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0281 0.3157 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2545 -0.1286 -0.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 -1.3279 -0.8945 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7323 -2.2742 0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 -2.4164 0.4676 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3454 -1.5903 1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 -1.7488 2.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -1.9689 -0.6925 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5084 -3.0754 -1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 -1.2383 -1.5980 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9120 -1.8206 -2.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 1.6219 -1.5320 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2256 1.4421 -2.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 2.7060 -1.1614 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7937 3.9319 -1.7972 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 2.9422 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 1.7224 1.1305 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0671 1.5879 1.3492 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 -0.5577 -0.5906 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1356 -0.4387 -1.7953 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 0.2190 -0.8019 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8178 -0.0932 -1.9798 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -0.1599 0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2631 0.4810 0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1116 -2.6121 2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -1.3755 3.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 -1.6408 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -0.5493 3.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 0.9884 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 -0.6198 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 -0.3303 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 -0.3987 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -1.6812 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -3.4733 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -1.9233 2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -0.5248 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7545 -2.6877 2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 -1.3346 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3854 -2.8515 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1748 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -2.7884 -2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 2.0165 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 0.7279 -3.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 2.4819 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 4.7404 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 3.8594 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 3.7931 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 3.2704 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 1.7762 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 2.5325 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 1.3953 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 -1.6103 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 0.4252 -2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -1.2744 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 1.3006 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.7501 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 -1.2653 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5774 0.6332 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 8 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 5 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 3 1 0 24 7 1 0 17 10 1 0 1 32 1 0 1 33 1 0 2 34 1 0 2 35 1 0 3 36 1 1 5 37 1 1 7 38 1 1 8 39 1 6 10 40 1 6 12 41 1 1 13 42 1 0 13 43 1 0 14 44 1 0 15 45 1 1 16 46 1 0 17 47 1 6 18 48 1 0 19 49 1 6 20 50 1 0 21 51 1 6 22 52 1 0 22 53 1 0 23 54 1 0 23 55 1 0 24 56 1 1 25 57 1 0 25 58 1 0 26 59 1 1 27 60 1 0 27 61 1 0 28 62 1 6 29 63 1 0 30 64 1 1 31 65 1 0 M END

Standard InCHIKey	NSKGQURZWSPSBC-VVPCINPTSA-N
Standard InCHI	InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1
SMILES	NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO24176	Streptomyces fradiae	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10757717]
NPO3457	Streptomyces diastaticus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[8904845]
NPO3457	Streptomyces diastaticus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24176	Streptomyces fradiae	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27507	Streptomyces ribosidificus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO48996	Streptomyces ribosidificus ATCC 21294	Genus	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO42284	Streptomyces ribosidificus SF-733	Genus	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24176	Streptomyces fradiae	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO3457	Streptomyces diastaticus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO27507	Streptomyces ribosidificus	Species	Streptomycetaceae	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	Organism Name	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
Inhibition	3
Kd	3
Activity	5
IC50	4
Kcat/Km	1
MIC	48
Ratio IC50	1

Activity Type	# Activity
Single protein	2
Organism	49
Unchecked	3
Individual protein	2
Nucleic-acid	9

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-5.95	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-3.61	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	1.755	%	PMID[38318365]
NPT26263	Single protein	Aminoglycoside 3'-phosphotransferase type IIb	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Kcat/Km	=	190000.0	/M/s	PMID[17088479]
NPT28792	Nucleic-acid	Nucleic Acid	n.a.	Kd	=	1700.0	nM	PMID[19445516]
NPT28792	Nucleic-acid	Nucleic Acid	n.a.	Activity	n.a.	n.a.	n.a.	PMID[17875999]
NPT28461	Nucleic-acid	Ribosomal RNA A-site	n.a.	Kd	=	25000.0	nM	PMID[11206440]
NPT28461	Nucleic-acid	Ribosomal RNA A-site	n.a.	IC50	=	90.0	nM	PMID[27509271]
NPT28461	Nucleic-acid	Ribosomal RNA A-site	n.a.	Kd	=	16350.0	nM	PMID[16942021]
NPT28792	Nucleic-acid	Nucleic Acid	n.a.	MIC	=	100000.0	nM	PMID[9457241]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	>	64.0	ug.mL-1	DOI[10.1039/C5MD00429B]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	DOI[10.1039/C5MD00496A]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	115810.0	nM	PMID[27509271]
NPT1122	Organism	Haemophilus influenzae	Haemophilus influenzae	MIC	=	8.0	ug.mL-1	PMID[27509271]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	1286.78	n.a.	PMID[27509271]
NPT1264	Organism	Burkholderia cepacia	Burkholderia cepacia	MIC	>	32.0	ug.mL-1	PMID[27509271]
NPT2905	Organism	Nocardia farcinica	Nocardia farcinica	MIC	>	1024.0	ug.mL-1	PMID[20308368]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	8.0	ug.mL-1	PMID[27509271]
NPT2905	Organism	Nocardia farcinica	Nocardia farcinica	MIC	=	256.0	ug.mL-1	PMID[20308368]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>	32.0	ug.mL-1	PMID[27509271]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	2.0	ug.mL-1	DOI[10.1039/C5MD00429B]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	64.0	ug.mL-1	DOI[10.1039/C5MD00429B]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	64.0	ug.mL-1	PMID[24900282]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>=	32.0	ug.mL-1	PMID[17870543]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8.0	ug.mL-1	PMID[17870543]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8.0	ug.mL-1	PMID[24900282]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	256.0	ug.mL-1	PMID[17875999]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	12.0	ug.mL-1	PMID[17088479]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	768.0	ug.mL-1	PMID[17088479]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8.0	ug.mL-1	DOI[10.1039/C5MD00429B]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	64.0	ug.mL-1	DOI[10.1039/C5MD00429B]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	64.0	ug.mL-1	DOI[10.1039/C5MD00429B]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[17870543]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	32.0	ug.mL-1	PMID[27509271]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	DOI[10.1039/C5MD00429B]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.5	ug.mL-1	PMID[17875999]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	32.0	ug.mL-1	PMID[27509271]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[27509271]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.25	ug.mL-1	PMID[17875999]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	384.0	ug.mL-1	PMID[17088479]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	8.0	ug.mL-1	DOI[10.1039/C5MD00429B]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	>	64.0	ug.mL-1	DOI[10.1039/C5MD00429B]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	=	16.0	ug.mL-1	PMID[27509271]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Homo sapiens	n.a.	Vdss	=	0.25	L.kg-1	PMID[18426954]
Homo sapiens	n.a.	CL	=	1.5	mL.min-1.kg-1	PMID[18426954]
Escherichia coli	n.a.	Uptake at C50	=	2.6	n.a.	PMID[3543366]
Homo sapiens	n.a.	T1/2	=	2.5	hr	PMID[18426954]
Homo sapiens	n.a.	MRT	=	2.8	hr	PMID[18426954]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Rattus norvegicus	LD50	>	10000.0	mg/kg	ToxVal
-	Mus musculus	LD50	=	7000.0	mg/kg	ToxVal

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC611914 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	34722
0.1-0.2	14493
0.2-0.3	612
0.3-0.4	20
0.4-0.5	4
0.5-0.6	4
0.6-0.7	0
0.7-0.8	4
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.82	Intermediate Similarity	NPC606532
0.7818	Intermediate Similarity	NPC611963
0.7586	Intermediate Similarity	NPC611441
0.566	Remote Similarity	NPC605197
0.5574	Remote Similarity	NPC611754
0.5342	Remote Similarity	NPC602333
0.5152	Remote Similarity	NPC607776

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC611914 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7792
0.1-0.2	1295
0.2-0.3	48
0.3-0.4	6
0.4-0.5	3
0.5-0.6	0
0.6-0.7	1
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD2698	Approved
0.7818	Intermediate Similarity	NPD5798	Phase 3
0.7586	Intermediate Similarity	NPD5795	Phase 4
0.7586	Intermediate Similarity	NPD5796	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD5797	Approved
0.6984	Remote Similarity	NPD5794	Approved

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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