NPASS Compound

Structure

CID314273 OpenBabel06191716122D 78 78 0 0 1 0 0 0 0 0999 V2000 -1.7168 -12.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -12.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 -2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -0.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6776 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4096 -3.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7080 -9.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -7.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9096 -8.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9162 -10.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9783 1.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 -11.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 -10.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7696 -5.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6186 -7.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3319 -11.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2264 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3489 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 -12.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -1.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5905 -2.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 -8.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0033 -9.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -11.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1960 -6.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 0.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9093 -10.7407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2302 -5.0414 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7753 -0.8420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9848 -11.2564 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2146 -2.2509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.6842 -3.1169 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7146 -7.9659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.1842 -8.8319 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9848 0.1736 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8057 -10.2407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.1998 -6.0414 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9397 -0.3420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7753 -10.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -6.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9093 -0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 -10.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1998 -5.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 -11.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -3.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1842 -2.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 -8.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6842 -7.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5414 -9.5979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 -7.0262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.0828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0262 -4.0566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -1.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3489 -11.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2264 -6.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3319 0.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -11.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1960 -4.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -0.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -12.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 -2.6943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0033 -1.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -9.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5905 -8.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 1.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 -11.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 -4.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5414 -1.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -9.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0262 -7.0262 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 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 31 73 1 0 0 0 0 32 44 1 0 0 0 0 32 74 1 0 0 0 0 33 45 1 0 0 0 0 33 75 1 0 0 0 0 34 49 1 0 0 0 0 34 58 1 0 0 0 0 35 50 1 0 0 0 0 35 60 1 0 0 0 0 36 51 1 0 0 0 0 36 59 1 0 0 0 0 37 52 1 0 0 0 0 37 56 1 0 0 0 0 38 53 1 0 0 0 0 38 55 1 0 0 0 0 39 54 1 0 0 0 0 39 57 1 0 0 0 0 40 46 1 0 0 0 0 40 76 1 0 0 0 0 41 47 1 0 0 0 0 41 77 1 0 0 0 0 42 48 1 0 0 0 0 42 78 1 0 0 0 0 43 55 2 3 0 0 0 43 61 1 0 0 0 0 44 56 2 3 0 0 0 44 62 1 0 0 0 0 45 57 2 3 0 0 0 45 63 1 0 0 0 0 46 58 2 3 0 0 0 46 64 1 0 0 0 0 47 59 2 3 0 0 0 47 65 1 0 0 0 0 48 60 2 3 0 0 0 48 66 1 0 0 0 0 49 67 2 0 0 0 0 49 73 1 0 0 0 0 50 68 2 0 0 0 0 50 74 1 0 0 0 0 51 69 2 0 0 0 0 51 75 1 0 0 0 0 52 70 2 0 0 0 0 52 76 1 0 0 0 0 53 71 2 0 0 0 0 53 77 1 0 0 0 0 54 72 2 0 0 0 0 54 78 1 0 0 0 0 M END $$$$

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

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

Natural Product: NPC314273

*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

☑ 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
EC50	2
GI50	70
MIC	7
Others	3
Potency	31

Activity Type	# Activity
Cell Line	72
Individual Protein	24
Organism	9
Others	7
Protein-Protein Interaction	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1229	Cell Line	Huh-7	Homo sapiens	CC50	>	10000.0	nM	PMID[521614]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	562.3	nM	PMID[521615]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	12589.3	nM	PMID[521616]
NPT1119	Individual Protein	Arachidonate 12-lipoxygenase	Homo sapiens	Potency	=	25118.9	nM	PMID[521615]
NPT45	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 2	Homo sapiens	Potency	=	12589.3	nM	PMID[521615]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	251.2	nM	PMID[521615]
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	100.0	nM	PMID[521615]
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	199.5	nM	PMID[521615]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	12589.3	nM	PMID[521615]
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[521615]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[521615]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	2.729	nM	PMID[521617]
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	n.a.	0.1	nM	PMID[521617]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	0.1	nM	PMID[521617]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	2.805	nM	PMID[521617]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	2.553	nM	PMID[521617]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	2.748	nM	PMID[521617]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	n.a.	0.1023	nM	PMID[521617]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	15.78	nM	PMID[521617]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	3.327	nM	PMID[521617]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	2.992	nM	PMID[521617]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	7.278	nM	PMID[521617]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	5.508	nM	PMID[521617]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	n.a.	0.1	nM	PMID[521617]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	3.491	nM	PMID[521617]
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT385	Cell Line	SR	Homo sapiens	GI50	n.a.	0.1	nM	PMID[521617]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	0.1	nM	PMID[521617]
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50	n.a.	3.673	nM	PMID[521617]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	2.716	nM	PMID[521617]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	0.1	nM	PMID[521617]
NPT574	Cell Line	XF498	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	3.597	nM	PMID[521617]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	5.383	nM	PMID[521617]
NPT168	Cell Line	P388	Mus musculus	GI50	n.a.	2.5	nM	PMID[521617]
NPT457	Cell Line	BT-549	Homo sapiens	GI50	n.a.	0.1	nM	PMID[521617]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	2.877	nM	PMID[521617]
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	n.a.	3.396	nM	PMID[521617]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	2.564	nM	PMID[521617]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	3.963	nM	PMID[521617]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	3.006	nM	PMID[521617]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	3.221	nM	PMID[521617]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	3.404	nM	PMID[521617]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	19.82	nM	PMID[521617]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	3.141	nM	PMID[521617]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	n.a.	0.1	nM	PMID[521617]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	3.258	nM	PMID[521617]
NPT576	Cell Line	DMS-114	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	2.786	nM	PMID[521617]
NPT396	Cell Line	T47D	Homo sapiens	GI50	n.a.	0.1	nM	PMID[521617]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	2.877	nM	PMID[521617]
NPT552	Cell Line	P388/ADR	Mus musculus	GI50	n.a.	3.963	nM	PMID[521617]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	n.a.	0.1	nM	PMID[521617]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	2.754	nM	PMID[521617]
NPT401	Cell Line	786-0	Homo sapiens	GI50	n.a.	0.1	nM	PMID[521617]
NPT578	Cell Line	SNB-78	Homo sapiens	GI50	n.a.	3.908	nM	PMID[521617]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	3.199	nM	PMID[521617]
NPT579	Cell Line	DLD-1	Homo sapiens	GI50	n.a.	3.258	nM	PMID[521617]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	3.999	nM	PMID[521617]
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	n.a.	3.236	nM	PMID[521617]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	2.5	nM	PMID[521617]
NPT732	Cell Line	HOP-18	Homo sapiens	GI50	n.a.	33.73	nM	PMID[521617]
NPT738	Cell Line	SN12K1	Homo sapiens	GI50	n.a.	2.812	nM	PMID[521617]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	35.4	nM	PMID[521616]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	79.2	nM	PMID[521616]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	223.2	nM	PMID[521616]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	25.0	nM	PMID[521616]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	223.2	nM	PMID[521616]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	163.6	nM	PMID[521615]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	206.0	nM	PMID[521615]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	177.3	nM	PMID[521616]
NPT71	Cell Line	HEK293	Homo sapiens	CC50	>	10000.0	nM	PMID[521618]
NPT2	Others	Unspecified		IFI	=	27.71	%	PMID[521614]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	11.73	nM	PMID[521614]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	91.6	nM	PMID[521614]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	20.0	nM	PMID[521615]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	6.3	nM	PMID[521616]
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	19952.6	nM	PMID[521615]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	1995.3	nM	PMID[521615]
NPT2	Others	Unspecified		Potency	=	316.2	nM	PMID[521615]
NPT2	Others	Unspecified		Potency	n.a.	125.9	nM	PMID[521615]
NPT2	Others	Unspecified		Potency	n.a.	28183.8	nM	PMID[521616]
NPT2	Others	Unspecified		Potency	n.a.	3548.1	nM	PMID[521615]
NPT2	Others	Unspecified		Potency	n.a.	891.3	nM	PMID[521615]
NPT2	Others	Unspecified		Potency	n.a.	89125.1	nM	PMID[521616]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	MIC	>	10000.0	nM	PMID[521618]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	>	10000.0	nM	PMID[521618]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	10000.0	nM	PMID[521618]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>	10000.0	nM	PMID[521618]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	10000.0	nM	PMID[521618]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	625.0	nM	PMID[521618]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	>	10000.0	nM	PMID[521618]

☑ 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 NPC314273 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	265
0.1-0.2	16001
0.2-0.3	18758
0.3-0.4	6353
0.4-0.5	972
0.5-0.6	236
0.6-0.7	77
0.7-0.8	24
0.8-0.85	1
0.85-0.9	3
0.9-0.95	3
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC193280
0.9545	High Similarity	NPC141325
0.9403	High Similarity	NPC138435
0.913	High Similarity	NPC476324
0.913	High Similarity	NPC476130
0.8676	High Similarity	NPC476285
0.8676	High Similarity	NPC476291
0.831	Intermediate Similarity	NPC476248
0.7922	Intermediate Similarity	NPC246005
0.7887	Intermediate Similarity	NPC478256
0.7703	Intermediate Similarity	NPC472595
0.75	Intermediate Similarity	NPC472594
0.7467	Intermediate Similarity	NPC86064
0.7439	Intermediate Similarity	NPC477728
0.7333	Intermediate Similarity	NPC43219
0.7125	Intermediate Similarity	NPC314466
0.7073	Intermediate Similarity	NPC145748
0.7073	Intermediate Similarity	NPC95478
0.7073	Intermediate Similarity	NPC155670
0.7027	Intermediate Similarity	NPC474299
0.7027	Intermediate Similarity	NPC475808
0.7027	Intermediate Similarity	NPC474298
0.7027	Intermediate Similarity	NPC28348
0.7027	Intermediate Similarity	NPC473985
0.6988	Remote Similarity	NPC227051
0.6974	Remote Similarity	NPC474403
0.6957	Remote Similarity	NPC473599
0.6951	Remote Similarity	NPC477730
0.68	Remote Similarity	NPC472579
0.6782	Remote Similarity	NPC477729
0.6716	Remote Similarity	NPC321118
0.6716	Remote Similarity	NPC316889
0.6667	Remote Similarity	NPC315535
0.6667	Remote Similarity	NPC315131
0.6667	Remote Similarity	NPC478017
0.6629	Remote Similarity	NPC208537
0.6629	Remote Similarity	NPC270005
0.6571	Remote Similarity	NPC328447
0.6543	Remote Similarity	NPC316242
0.6463	Remote Similarity	NPC473984
0.6389	Remote Similarity	NPC471129
0.6364	Remote Similarity	NPC328378
0.6364	Remote Similarity	NPC29598
0.6364	Remote Similarity	NPC212866
0.6351	Remote Similarity	NPC145658
0.6338	Remote Similarity	NPC472578
0.6301	Remote Similarity	NPC477644
0.625	Remote Similarity	NPC317143
0.625	Remote Similarity	NPC316826
0.625	Remote Similarity	NPC327748
0.625	Remote Similarity	NPC321468
0.6234	Remote Similarity	NPC470110
0.6234	Remote Similarity	NPC10716
0.6222	Remote Similarity	NPC474593
0.6222	Remote Similarity	NPC475801
0.6197	Remote Similarity	NPC317147
0.6197	Remote Similarity	NPC318260
0.6176	Remote Similarity	NPC322946
0.6164	Remote Similarity	NPC329564
0.6164	Remote Similarity	NPC327170
0.6154	Remote Similarity	NPC474576
0.6125	Remote Similarity	NPC320865
0.6125	Remote Similarity	NPC477641
0.6125	Remote Similarity	NPC477643
0.6119	Remote Similarity	NPC80350
0.6104	Remote Similarity	NPC470109
0.6087	Remote Similarity	NPC471098
0.6087	Remote Similarity	NPC62263
0.6087	Remote Similarity	NPC173763
0.6076	Remote Similarity	NPC477642
0.6049	Remote Similarity	NPC178919
0.6049	Remote Similarity	NPC263281
0.6042	Remote Similarity	NPC220234
0.6026	Remote Similarity	NPC195165
0.6023	Remote Similarity	NPC476523
0.5978	Remote Similarity	NPC477538
0.5977	Remote Similarity	NPC474312
0.5974	Remote Similarity	NPC474402
0.5974	Remote Similarity	NPC470108
0.5957	Remote Similarity	NPC470283
0.5905	Remote Similarity	NPC63191
0.5905	Remote Similarity	NPC471202
0.5876	Remote Similarity	NPC475440
0.5862	Remote Similarity	NPC84128
0.5862	Remote Similarity	NPC53858
0.5859	Remote Similarity	NPC124554
0.5859	Remote Similarity	NPC5864
0.5859	Remote Similarity	NPC301148
0.5849	Remote Similarity	NPC472536
0.5849	Remote Similarity	NPC103391
0.5844	Remote Similarity	NPC41429
0.5842	Remote Similarity	NPC475918
0.5823	Remote Similarity	NPC306696
0.5811	Remote Similarity	NPC321536
0.5802	Remote Similarity	NPC477200
0.58	Remote Similarity	NPC198344
0.5797	Remote Similarity	NPC326283
0.5797	Remote Similarity	NPC321394
0.5789	Remote Similarity	NPC145627
0.5789	Remote Similarity	NPC327252
0.578	Remote Similarity	NPC477237
0.5765	Remote Similarity	NPC37681
0.5765	Remote Similarity	NPC473741
0.5765	Remote Similarity	NPC477145
0.575	Remote Similarity	NPC126779
0.5743	Remote Similarity	NPC124549
0.5743	Remote Similarity	NPC323720
0.5743	Remote Similarity	NPC74035
0.5735	Remote Similarity	NPC227850
0.5714	Remote Similarity	NPC327250
0.5714	Remote Similarity	NPC475758
0.5699	Remote Similarity	NPC39290
0.5699	Remote Similarity	NPC159369
0.5698	Remote Similarity	NPC31756
0.5694	Remote Similarity	NPC327831
0.5694	Remote Similarity	NPC322573
0.5676	Remote Similarity	NPC477238
0.5672	Remote Similarity	NPC297220
0.5657	Remote Similarity	NPC475791
0.5657	Remote Similarity	NPC13175
0.5641	Remote Similarity	NPC128559
0.5634	Remote Similarity	NPC329495
0.5632	Remote Similarity	NPC476117
0.5632	Remote Similarity	NPC476243
0.5632	Remote Similarity	NPC476156
0.5632	Remote Similarity	NPC476137
0.5618	Remote Similarity	NPC47135
0.56	Remote Similarity	NPC320598
0.56	Remote Similarity	NPC254541

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 NPC314273 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	151
0.1-0.2	4414
0.2-0.3	3339
0.3-0.4	882
0.4-0.5	268
0.5-0.6	81
0.6-0.7	14
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7273	Intermediate Similarity	NPD2689	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD3160	Suspended
0.7143	Intermediate Similarity	NPD1453	Phase 1
0.7027	Intermediate Similarity	NPD3724	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD9419	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7917	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7918	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD9661	Approved
0.6533	Remote Similarity	NPD2263	Discontinued
0.6484	Remote Similarity	NPD8394	Approved
0.6404	Remote Similarity	NPD3716	Discontinued
0.6364	Remote Similarity	NPD7840	Approved
0.6176	Remote Similarity	NPD9441	Phase 2
0.617	Remote Similarity	NPD6428	Approved
0.6154	Remote Similarity	NPD1815	Discontinued
0.6154	Remote Similarity	NPD6094	Approved
0.6154	Remote Similarity	NPD6095	Approved
0.6143	Remote Similarity	NPD4277	Approved
0.6143	Remote Similarity	NPD4276	Approved
0.6133	Remote Similarity	NPD364	Discontinued
0.6125	Remote Similarity	NPD2256	Clinical (unspecified phase)
0.6064	Remote Similarity	NPD7844	Discontinued
0.6	Remote Similarity	NPD5375	Phase 3
0.596	Remote Similarity	NPD8045	Clinical (unspecified phase)
0.5921	Remote Similarity	NPD1151	Approved
0.5867	Remote Similarity	NPD574	Approved
0.5867	Remote Similarity	NPD3193	Approved
0.5867	Remote Similarity	NPD3192	Approved
0.5862	Remote Similarity	NPD1448	Clinical (unspecified phase)
0.5844	Remote Similarity	NPD1831	Phase 3
0.5824	Remote Similarity	NPD4759	Clinical (unspecified phase)
0.5797	Remote Similarity	NPD9677	Phase 3
0.5797	Remote Similarity	NPD9678	Approved
0.5797	Remote Similarity	NPD329	Discontinued
0.5789	Remote Similarity	NPD575	Clinical (unspecified phase)
0.575	Remote Similarity	NPD4242	Approved
0.5732	Remote Similarity	NPD6944	Clinical (unspecified phase)
0.5732	Remote Similarity	NPD3187	Discontinued
0.573	Remote Similarity	NPD3733	Clinical (unspecified phase)
0.5696	Remote Similarity	NPD1429	Clinical (unspecified phase)
0.5676	Remote Similarity	NPD9433	Approved
0.5625	Remote Similarity	NPD4241	Registered
0.5619	Remote Similarity	NPD6421	Discontinued
0.5618	Remote Similarity	NPD7345	Approved
0.5618	Remote Similarity	NPD7643	Phase 1
0.5616	Remote Similarity	NPD9659	Approved
0.5604	Remote Similarity	NPD7759	Phase 2
0.5604	Remote Similarity	NPD7760	Phase 2

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