NPASS Compound

Natural Product: NPC608005

Natural Product ID	NPC608005
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	XUGWUUDOWNZAGW-VDAHYXPESA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL8771
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 32 34 0 0 0 0 0 0 0 0999 V2000 5.3525 -0.2433 -0.6638 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 0.4173 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 1.7742 -0.4255 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 2.4587 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 1.7932 -0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 0.4321 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 -0.2665 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6576 -1.5612 -0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -1.6634 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 -0.4457 0.1297 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 -0.0192 0.3730 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4788 -1.1282 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 -0.8814 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -1.7471 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 -1.0633 0.9384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6881 0.4282 -0.5196 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0181 1.4248 0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 0.5668 -0.8741 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8329 1.8691 -1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0573 -0.2923 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5419 -0.6781 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 3.5535 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 -2.5802 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 0.7350 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -2.0427 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 -2.6818 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 -1.9668 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4633 -0.5354 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 0.4178 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 2.1266 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 -0.0913 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2653 1.8904 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 7 2 1 0 18 11 1 0 10 6 1 0 1 20 1 0 1 21 1 0 4 22 1 0 9 23 1 0 11 24 1 1 12 25 1 0 14 26 1 0 14 27 1 0 15 28 1 0 16 29 1 6 17 30 1 0 18 31 1 6 19 32 1 0 M END

Standard InCHIKey	XUGWUUDOWNZAGW-VDAHYXPESA-N
Standard InCHI	InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
SMILES	Nc1ncnc2c1ncn2[C@@H]1C=C(CO)[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
NPO44140	Ampullariella regularis A11079	Genus	Micromonosporaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]

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
Activity	6
IC50	122
Activity remaining	6
Inhibition	6
NAD content	1
k2	1
Compound remaining	2
Ki	5
MIC	22
MIC50	71
EC50	23
Parasitemia	6
k2/KI	1
VR	4
ED50	1
Selectivity index	1
CC50	25
Cytotoxicity	8
ID50	1
Survival	7

Activity Type	# Activity
Individual protein	32
Cell line	219
Organism	40
Unchecked	4
Single protein	1
Non-molecular	23

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1754	Individual protein	Adenosine deaminase	Bos taurus	Compound remaining	=	0.0	%	PMID[1732550]
NPT1754	Individual protein	Adenosine deaminase	Bos taurus	Compound remaining	=	5.0	%	PMID[1732550]
NPT1751	Individual protein	Adenosylhomocysteinase	Mus musculus	IC50	=	50.0	nM	PMID[3411600]
NPT1751	Individual protein	Adenosylhomocysteinase	Mus musculus	Ki	=	3.0	nM	PMID[8120872]
NPT678	Individual protein	Monoamine oxidase A	Bos taurus	Activity	n.a.	n.a.	n.a.	PMID[18834112]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Activity	=	0.0	%	PMID[3346868]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	IC50	=	10.0	nM	PMID[24813734]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	IC50	=	0.004	ug.mL-1	PMID[1732550]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Activity remaining	=	100.0	%	PMID[12519056]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Inhibition	=	21.83	%	PMID[11356110]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	IC50	=	7.2	nM	DOI[10.1016/S0960-894X(01)81249-X]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Activity remaining	=	99.0	%	PMID[12519056]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Activity remaining	=	0.0	%	PMID[12519056]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	IC50	=	1.5	nM	PMID[24813734]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	IC50	=	900.0	nM	PMID[19692248]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	NAD content	=	0.0	M (M of enzyme)-1	PMID[3346868]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	k2	=	1.98	min-1	PMID[1588558]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Ki	=	3.8	nM	PMID[3346868]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	IC50	=	470.0	nM	PMID[26010585]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Inhibition	<	0.05	%	PMID[11356110]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Ki	=	3.8	nM	PMID[3411600]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[21226494]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Ki	=	3.8	nM	PMID[1588558]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Inhibition	=	2.61	%	PMID[11356110]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	IC50	=	0.004	ug.mL-1	PMID[8691433]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Activity remaining	=	97.0	%	PMID[12519056]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	IC50	=	890.0	nM	PMID[15080985]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Inhibition	=	7.91	%	PMID[11356110]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	Activity remaining	=	98.0	%	PMID[12519056]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	IC50	n.a.	n.a.	nM	PMID[3411600]
NPT912	Individual protein	Adenosylhomocysteinase	Homo sapiens	IC50	=	870.0	nM	PMID[21226494]
NPT25528	Single protein	Adenosylhomocysteinase	Rattus norvegicus	Ki	=	8.39	nM	PMID[32182061]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT616	Cell line	MDCK	Canis lupus familiaris	MIC	>	20.0	ug.mL-1	PMID[1326633]
NPT5206	Cell line	ESM	n.a.	IC50	=	4.0	ug.mL-1	PMID[1732550]
NPT2192	Cell line	HEL	Homo sapiens	IC50	=	0.2	ug.mL-1	PMID[1732550]
NPT616	Cell line	MDCK	Canis lupus familiaris	MIC50	=	1.0	ug.mL-1	PMID[8176716]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	=	0.2	ug.mL-1	PMID[7699695]
NPT165	Cell line	HeLa	Homo sapiens	MIC50	>	40.0	ug.mL-1	PMID[7699695]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	=	100.0	ug.mL-1	PMID[7699695]
NPT165	Cell line	HeLa	Homo sapiens	MIC	=	0.2	ug.mL-1	PMID[1326633]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	=	20.0	ug.mL-1	PMID[7699695]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	0.2	ug.mL-1	PMID[1732550]
NPT4951	Cell line	E6SM	Homo sapiens	IC50	=	20.0	ug.mL-1	PMID[8809173]
NPT2192	Cell line	HEL	Homo sapiens	IC50	>	20.0	ug.mL-1	PMID[8809173]
NPT112	Cell line	MOLT-4	Homo sapiens	IC50	=	2.34	ug.mL-1	PMID[8809173]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	1.12	ug.mL-1	PMID[8809173]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	=	0.2	ug.mL-1	PMID[8176716]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	2140.0	nM	PMID[29906687]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	3700.0	nM	PMID[26010585]
NPT2548	Cell line	SNU-638	Homo sapiens	IC50	=	820.0	nM	PMID[29906687]
NPT83	Cell line	MCF7	Homo sapiens	IC50	<	25000.0	nM	PMID[26314922]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	=	70.0	ug.mL-1	PMID[7699695]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	=	2.0	ug.mL-1	PMID[7699695]
NPT616	Cell line	MDCK	Canis lupus familiaris	MIC50	=	4.0	ug.mL-1	PMID[7699695]
NPT2192	Cell line	HEL	Homo sapiens	MIC50	=	0.6	ug.mL-1	PMID[7699695]
NPT4951	Cell line	E6SM	Homo sapiens	MIC	=	0.2	ug.mL-1	PMID[1326633]
NPT165	Cell line	HeLa	Homo sapiens	MIC50	>	40.0	ug.mL-1	PMID[8176716]
NPT5206	Cell line	ESM	n.a.	IC50	=	0.2	ug.mL-1	PMID[1732550]
NPT2192	Cell line	HEL	Homo sapiens	MIC	=	0.4	ug.mL-1	PMID[1326633]
NPT2192	Cell line	HEL	Homo sapiens	MIC50	=	0.2	ug.mL-1	PMID[8120872]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	40.0	ug.mL-1	PMID[8809173]
NPT137	Cell line	L1210	Mus musculus	IC50	=	0.027	ug.mL-1	PMID[8809173]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	=	20.0	ug.mL-1	PMID[8176716]
NPT2192	Cell line	HEL	Homo sapiens	MIC50	=	0.4	ug.mL-1	PMID[8176716]
NPT2192	Cell line	HEL	Homo sapiens	IC50	=	0.3	ug.mL-1	PMID[8809173]
NPT4951	Cell line	E6SM	Homo sapiens	IC50	=	70.0	ug.mL-1	PMID[8809173]
NPT165	Cell line	HeLa	Homo sapiens	IC50	>	40.0	ug.mL-1	PMID[8809173]
NPT1759	Cell line	FM3A	Mus musculus	IC50	=	0.022	ug.mL-1	PMID[8809173]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	400.0	nM	PMID[26010585]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	2.0	ug.mL-1	PMID[8809173]
NPT1756	Cell line	PRK	n.a.	IC50	=	40.0	ug.mL-1	PMID[1732550]
NPT5206	Cell line	ESM	n.a.	IC50	=	7.0	ug.mL-1	PMID[1732550]
NPT5206	Cell line	ESM	n.a.	IC50	=	40.0	ug.mL-1	PMID[1732550]
NPT1756	Cell line	PRK	n.a.	IC50	=	0.2	ug.mL-1	PMID[1732550]
NPT4951	Cell line	E6SM	Homo sapiens	MIC	>	40.0	ug.mL-1	PMID[1326633]
NPT2192	Cell line	HEL	Homo sapiens	MIC	=	8.0	ug.mL-1	PMID[1326633]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	<	25000.0	nM	PMID[26314922]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	860.0	nM	PMID[29906687]
NPT616	Cell line	MDCK	Canis lupus familiaris	MIC50	>	2.8	ug.mL-1	PMID[8120872]
NPT165	Cell line	HeLa	Homo sapiens	MIC50	=	1.0	ug.mL-1	PMID[7699695]
NPT2192	Cell line	HEL	Homo sapiens	MIC50	=	0.6	ug.mL-1	PMID[8176716]
NPT2192	Cell line	HEL	Homo sapiens	MIC50	=	1.0	ug.mL-1	PMID[8176716]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	=	2.0	ug.mL-1	PMID[8120872]
NPT165	Cell line	HeLa	Homo sapiens	MIC50	>	10.0	ug.mL-1	PMID[8120872]
NPT616	Cell line	MDCK	Canis lupus familiaris	MIC50	=	1.2	ug.mL-1	PMID[8120872]
NPT165	Cell line	HeLa	Homo sapiens	MIC	>	10.0	ug.mL-1	PMID[1326633]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	=	70.0	ug.mL-1	PMID[8176716]
NPT165	Cell line	HeLa	Homo sapiens	MIC50	=	2.0	ug.mL-1	PMID[8176716]
NPT616	Cell line	MDCK	Canis lupus familiaris	MIC50	>	3.0	ug.mL-1	PMID[8176716]
NPT2192	Cell line	HEL	Homo sapiens	MIC50	=	6.0	ug.mL-1	PMID[8176716]
NPT2192	Cell line	HEL	Homo sapiens	IC50	=	5.0	ug.mL-1	PMID[1732550]
NPT25	Cell line	MT4	Homo sapiens	IC50	>	0.006	ug.mL-1	PMID[1732550]
NPT4951	Cell line	E6SM	Homo sapiens	MIC	=	4.0	ug.mL-1	PMID[1326633]
NPT5206	Cell line	ESM	n.a.	IC50	=	10.0	ug.mL-1	PMID[1732550]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	=	2.0	ug.mL-1	PMID[8176716]
NPT81	Cell line	A549	Homo sapiens	IC50	=	2160.0	nM	PMID[29906687]
NPT165	Cell line	HeLa	Homo sapiens	IC50	>	40.0	ug.mL-1	PMID[1732550]
NPT165	Cell line	HeLa	Homo sapiens	MIC	>	40.0	ug.mL-1	PMID[1326633]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	=	70.0	ug.mL-1	PMID[8120872]
NPT2192	Cell line	HEL	Homo sapiens	MIC50	=	4.0	ug.mL-1	PMID[7699695]
NPT616	Cell line	MDCK	Canis lupus familiaris	MIC50	>	4.0	ug.mL-1	PMID[7699695]
NPT2192	Cell line	HEL	Homo sapiens	IC50	=	0.3	ug.mL-1	PMID[1732550]
NPT2192	Cell line	HEL	Homo sapiens	IC50	=	16.0	ug.mL-1	PMID[1732550]
NPT1086	Cell line	SK-HEP1	Homo sapiens	IC50	=	2360.0	nM	PMID[29906687]
NPT5206	Cell line	ESM	n.a.	IC50	=	20.0	ug.mL-1	PMID[1732550]
NPT2192	Cell line	HEL	Homo sapiens	IC50	=	8.0	ug.mL-1	PMID[1732550]
NPT2192	Cell line	HEL	Homo sapiens	MIC50	=	20.0	ug.mL-1	PMID[7699695]
NPT25	Cell line	MT4	Homo sapiens	IC50	=	0.02	ug.mL-1	PMID[1732550]
NPT1460	Cell line	L929	Mus musculus	IC50	=	5.2	nM	PMID[8120872]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	20.0	ug.mL-1	PMID[1732550]
NPT2192	Cell line	HEL	Homo sapiens	IC50	=	2.0	ug.mL-1	PMID[1732550]
NPT2192	Cell line	HEL	Homo sapiens	MIC	=	5.0	ug.mL-1	PMID[1326633]
NPT4951	Cell line	E6SM	Homo sapiens	IC50	=	7.0	ug.mL-1	PMID[8809173]
NPT2192	Cell line	HEL	Homo sapiens	IC50	=	10.0	ug.mL-1	PMID[8809173]
NPT137	Cell line	L1210	Mus musculus	Inhibition	=	50.0	%	PMID[3806625]
NPT165	Cell line	HeLa	Homo sapiens	MIC50	=	0.2	ug.mL-1	PMID[8120872]
NPT4951	Cell line	E6SM	Homo sapiens	IC50	=	0.7	ug.mL-1	PMID[8809173]
NPT4951	Cell line	E6SM	Homo sapiens	IC50	=	0.4	ug.mL-1	PMID[8809173]
NPT2192	Cell line	HEL	Homo sapiens	IC50	=	9.0	ug.mL-1	PMID[8809173]
NPT4951	Cell line	E6SM	Homo sapiens	IC50	>	40.0	ug.mL-1	PMID[8809173]
NPT165	Cell line	HeLa	Homo sapiens	MIC50	=	2.0	ug.mL-1	PMID[7699695]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	1200.0	nM	PMID[11689085]
NPT2192	Cell line	HEL	Homo sapiens	MIC50	=	0.4	ug.mL-1	PMID[7699695]
NPT616	Cell line	MDCK	Canis lupus familiaris	IC50	>	20.0	ug.mL-1	PMID[1732550]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	>	100.0	ug.mL-1	PMID[8176716]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	1450.0	nM	PMID[29906687]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	>	100.0	ug.mL-1	PMID[7699695]
NPT81	Cell line	A549	Homo sapiens	IC50	=	1220.0	nM	PMID[26010585]
NPT616	Cell line	MDCK	Canis lupus familiaris	IC50	=	20.0	ug.mL-1	PMID[1732550]
NPT616	Cell line	MDCK	Canis lupus familiaris	MIC50	=	0.3	ug.mL-1	PMID[7699695]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	>	100.0	ug.mL-1	PMID[8120872]
NPT2192	Cell line	HEL	Homo sapiens	MIC50	=	6.0	ug.mL-1	PMID[8120872]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	900.0	nM	PMID[26010585]
NPT165	Cell line	HeLa	Homo sapiens	MIC50	=	2.0	ug.mL-1	PMID[8120872]
NPT2192	Cell line	HEL	Homo sapiens	MIC50	=	3.5	ug.mL-1	PMID[8120872]
NPT4951	Cell line	E6SM	Homo sapiens	MIC50	=	0.2	ug.mL-1	PMID[8120872]
NPT2192	Cell line	HEL	Homo sapiens	MIC50	=	5.0	ug.mL-1	PMID[7699695]
NPT2192	Cell line	HEL	Homo sapiens	MIC50	=	3.0	ug.mL-1	PMID[7699695]
NPT2192	Cell line	HEL	Homo sapiens	CC50	=	15.0	ug.mL-1	PMID[8691433]
NPT2192	Cell line	HEL	Homo sapiens	CC50	=	9.0	ug.mL-1	PMID[8691433]
NPT2192	Cell line	HEL	Homo sapiens	CC50	=	0.3	ug.mL-1	PMID[8691433]
NPT2192	Cell line	HEL	Homo sapiens	CC50	>	20.0	ug.mL-1	PMID[8691433]
NPT165	Cell line	HeLa	Homo sapiens	CC50	>	40.0	ug.mL-1	PMID[8691433]
NPT4951	Cell line	E6SM	Homo sapiens	CC50	=	70.0	ug.mL-1	PMID[8691433]
NPT137	Cell line	L1210	Mus musculus	Cytotoxicity	=	500.0	n.a.	PMID[1992143]
NPT137	Cell line	L1210	Mus musculus	ID50	=	1.0	M	PMID[3806625]
NPT165	Cell line	HeLa	Homo sapiens	CC50	=	2.0	ug.mL-1	PMID[8691433]
NPT2192	Cell line	HEL	Homo sapiens	CC50	=	7.0	ug.mL-1	PMID[8691433]
NPT2192	Cell line	HEL	Homo sapiens	CC50	=	0.4	ug.mL-1	PMID[8691433]
NPT4951	Cell line	E6SM	Homo sapiens	CC50	>	70.0	ug.mL-1	PMID[8691433]
NPT4951	Cell line	E6SM	Homo sapiens	CC50	=	0.7	ug.mL-1	PMID[8691433]
NPT4951	Cell line	E6SM	Homo sapiens	CC50	=	7.0	ug.mL-1	PMID[8691433]
NPT6285	Cell line	PO3	Homo sapiens	Cytotoxicity	=	80.0	n.a.	PMID[1992143]
NPT2192	Cell line	HEL	Homo sapiens	CC50	=	10.0	ug.mL-1	PMID[8691433]
NPT4951	Cell line	E6SM	Homo sapiens	CC50	=	40.0	ug.mL-1	PMID[8691433]
NPT730	Cell line	MC-38	Mus musculus	Cytotoxicity	=	0.0	n.a.	PMID[1992143]
NPT70	Organism	Respiratory syncytial virus	Respiratory syncytial virus	MIC50	>	1.2	ug.mL-1	PMID[7699695]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	200.0	nM	PMID[11806727]
NPT70	Organism	Respiratory syncytial virus	Respiratory syncytial virus	MIC50	>	1.0	ug.mL-1	PMID[8176716]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	0.9	nM	PMID[25155914]
NPT24755	Organism	SARS-CoV	Severe acute respiratory syndrome-related coronavirus	IC50	n.a.	n.a.	n.a.	PMID[17085053]
NPT28438	Unchecked	Unchecked	n.a.	EC50	>	5.0	mg kg-1 day-1	PMID[11806727]
NPT28438	Unchecked	Unchecked	n.a.	k2/KI	=	0.52	nM-1 min-1	PMID[1588558]
NPT341	Organism	Punta Toro virus	Punta Toro virus	IC50	n.a.	n.a.	n.a.	PMID[17085053]
NPT28483	Cell line	KATO III stomach cancer cell line	Homo sapiens	IC50	=	220.0	nM	PMID[11806727]
NPT24755	Organism	SARS-CoV	Severe acute respiratory syndrome-related coronavirus	EC50	n.a.	n.a.	n.a.	PMID[17085053]
NPT1764	Organism	Cowpox virus	Cowpox virus	EC50	=	8400.0	nM	PMID[17085053]
NPT341	Organism	Punta Toro virus	Punta Toro virus	EC50	n.a.	n.a.	n.a.	PMID[17085053]
NPT1764	Organism	Cowpox virus	Cowpox virus	IC50	>	300000.0	nM	PMID[17085053]
NPT70	Organism	Respiratory syncytial virus	Respiratory syncytial virus	MIC50	>	1.2	ug.mL-1	PMID[8120872]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	=	30.0	%	PMID[34825182]
NPT30073	Organism	Human betaherpesvirus 5	Human betaherpesvirus 5	EC50	=	0.2	ug.mL-1	DOI[10.1016/0960-894X(95)00270-4]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	100.0	ug.mL-1	PMID[12467606]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	100.0	ug.mL-1	PMID[12467606]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	23.0	ug.mL-1	PMID[12467606]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	42.0	ug.mL-1	PMID[12467606]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	700.0	nM	PMID[26010585]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	0.26	ug.mL-1	PMID[12467606]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	4500.0	nM	PMID[26010585]
NPT334	Organism	Vaccinia virus	Vaccinia virus	VR	=	1.38	n.a.	PMID[3585903]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	<	25000.0	nM	PMID[26314922]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	0.1	ug.mL-1	PMID[12467606]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	2.62	ug.mL-1	PMID[12467606]
NPT28892	Organism	Human respirovirus 3	Human respirovirus 3	VR	=	1.6	n.a.	PMID[3585903]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	31.0	ug.mL-1	PMID[12467606]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Selectivity index	=	1.1	n.a.	DOI[10.1016/S0960-894X(01)80163-3]
NPT334	Organism	Vaccinia virus	Vaccinia virus	IC50	=	80.0	nM	PMID[3411600]
NPT29163	Organism	Variola virus	Variola virus	EC50	=	100.0	nM	PMID[36961984]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	36.0	ug.mL-1	PMID[12467606]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Cytotoxicity	=	40.0	n.a.	PMID[1992143]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Cytotoxicity	=	100.0	n.a.	PMID[1992143]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC	=	0.4	ug.mL-1	PMID[1326633]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC	=	0.2	ug.mL-1	PMID[1326633]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	1.0	ug.mL-1	PMID[8176716]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Parasitemia	=	21.0	%	PMID[11806727]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	2.0	ug.mL-1	PMID[7699695]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	20.0	ug.mL-1	PMID[12467606]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	7.0	ug.mL-1	PMID[8809173]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	1.0	ug.mL-1	PMID[7699695]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC	>	40.0	ug.mL-1	PMID[1326633]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	EC50	=	0.03	ug.mL-1	PMID[12467606]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	>	40.0	ug.mL-1	PMID[1732550]
NPT6217	Organism	West Nile virus	West Nile virus	EC50	>	51000.0	nM	PMID[17085053]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	10.0	ug.mL-1	PMID[1732550]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	0.7	ug.mL-1	PMID[8176716]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	>	40.0	ug.mL-1	PMID[8809173]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	0.7	ug.mL-1	PMID[8809173]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	1.5	ug.mL-1	PMID[8809173]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	40.0	ug.mL-1	PMID[8809173]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	0.74	ug.mL-1	PMID[8691433]
NPT29438	Organism	Mumps virus	Mumps orthorubulavirus	IC50	=	0.11	ug.mL-1	PMID[8809173]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	>	20.0	ug.mL-1	DOI[10.1016/0960-894X(95)00270-4]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Activity	n.a.	n.a.	n.a.	PMID[3806625]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	1.0	ug.mL-1	PMID[8691433]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	EC50	>	100.0	ug.mL-1	PMID[12467606]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	EC50	=	0.21	ug.mL-1	PMID[12467606]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	10.0	ug.mL-1	PMID[12467606]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	50.0	ug.mL-1	PMID[12467606]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	580000.0	nM	PMID[11806727]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	0.4	ug.mL-1	PMID[1732550]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	0.7	ug.mL-1	PMID[8120872]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	>	10.0	ug.mL-1	PMID[8120872]
NPT29061	Organism	Measles morbillivirus	Measles morbillivirus	VR	=	0.75	n.a.	PMID[3585903]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	0.2	ug.mL-1	PMID[7699695]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	100.0	nM	PMID[11689085]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	0.21	ug.mL-1	PMID[1732550]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	ED50	=	0.24	ug ml-1	DOI[10.1016/S0960-894X(01)80163-3]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	0.26	ug.mL-1	DOI[10.1016/S0960-894X(01)80163-3]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	>	100.0	ug.mL-1	PMID[12467606]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	0.2	ug.mL-1	PMID[8176716]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	2.0	ug.mL-1	PMID[8176716]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Parasitemia	=	20.0	%	PMID[11806727]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	2.0	ug.mL-1	PMID[8809173]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	0.5	ug.mL-1	PMID[8809173]
NPT29061	Organism	Measles morbillivirus	Measles morbillivirus	IC50	=	0.1	ug.mL-1	PMID[8809173]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	7.0	ug.mL-1	PMID[8176716]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	7.0	ug.mL-1	PMID[7699695]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	3500.0	nM	PMID[11689085]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	155.0	ug.mL-1	PMID[8809173]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	0.7	ug.mL-1	PMID[7699695]
NPT6217	Organism	West Nile virus	West Nile virus	EC50	>	51000.0	nM	PMID[11689085]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	57.0	ug.mL-1	PMID[12467606]
NPT6217	Organism	West Nile virus	West Nile virus	IC50	n.a.	n.a.	n.a.	PMID[17085053]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	40.0	ug.mL-1	PMID[7699695]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	152.0	ug.mL-1	DOI[10.1016/S0960-894X(01)80163-3]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	0.4	ug.mL-1	PMID[8120872]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	0.2	ug.mL-1	PMID[1732550]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	IC50	=	4.3	ug.mL-1	PMID[1732550]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	EC50	=	0.14	ug.mL-1	PMID[12467606]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Parasitemia	=	12.0	%	PMID[11806727]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	CC50	>	10.0	ug.mL-1	PMID[8691433]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	CC50	=	152.0	ug.mL-1	PMID[8691433]
NPT605	Organism	Homo sapiens	Homo sapiens	Cytotoxicity	=	400.0	n.a.	PMID[1992143]
NPT605	Organism	Homo sapiens	Homo sapiens	Cytotoxicity	=	0.0	n.a.	PMID[1992143]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	CC50	=	2.0	ug.mL-1	PMID[8691433]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	CC50	=	4.0	ug.mL-1	PMID[8691433]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	CC50	=	0.5	ug.mL-1	PMID[8691433]
NPT605	Organism	Homo sapiens	Homo sapiens	Cytotoxicity	=	340.0	n.a.	PMID[1992143]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	VR	=	1.39	n.a.	PMID[3585903]
NPT195	Organism	Vesicular stomatitis virus	Vesicular stomatitis virus	IC50	=	0.25	ug.mL-1	PMID[8809173]
NPT195	Organism	Vesicular stomatitis virus	Vesicular stomatitis virus	Activity	n.a.	n.a.	n.a.	PMID[3806625]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	Activity	n.a.	n.a.	n.a.	PMID[3806625]
NPT195	Organism	Vesicular stomatitis virus	Vesicular stomatitis virus	EC50	=	0.38	ug.mL-1	DOI[10.1016/0960-894X(95)00270-4]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	>	20.0	ug.mL-1	DOI[10.1016/0960-894X(95)00270-4]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Survival	=	5.0	n.a.	PMID[11806727]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Survival	=	0.0	n.a.	PMID[11806727]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

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 NPC608005 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	40778
0.1-0.2	8958
0.2-0.3	47
0.3-0.4	47
0.4-0.5	27
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.5965	Remote Similarity	NPC93365

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC608005 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7719
0.1-0.2	1339
0.2-0.3	56
0.3-0.4	24
0.4-0.5	9
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
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	NPD516	Clinical (unspecified phase)
0.5965	Remote Similarity	NPD546	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD248	Discontinued

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