NPASS Compound

Structure

CID1082 OpenBabel06191715322D 28 28 0 0 1 0 0 0 0 0999 V2000 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 7 1 1 0 0 0 20 8 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	390.28
Volume:	437.082
LogP:	7.498
LogD:	5.837
LogS:	-5.363
# Rotatable Bonds:	16
TPSA:	52.6
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	4

MedChem Properties

QED Drug-Likeness Score:	0.343
Synthetic Accessibility Score:	3.007
Fsp3:	0.667
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.845
MDCK Permeability:	1.8516710042604245e-05
Pgp-inhibitor:	0.998
Pgp-substrate:	0.054
Human Intestinal Absorption (HIA):	0.001
20% Bioavailability (F20%):	0.997
30% Bioavailability (F30%):	0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.016
Plasma Protein Binding (PPB):	99.06854248046875%
Volume Distribution (VD):	1.175
Pgp-substrate:	1.4778432846069336%

ADMET: Metabolism

CYP1A2-inhibitor:	0.334
CYP1A2-substrate:	0.22
CYP2C19-inhibitor:	0.792
CYP2C19-substrate:	0.058
CYP2C9-inhibitor:	0.313
CYP2C9-substrate:	0.101
CYP2D6-inhibitor:	0.871
CYP2D6-substrate:	0.07
CYP3A4-inhibitor:	0.744
CYP3A4-substrate:	0.099

ADMET: Excretion

Clearance (CL):	6.94
Half-life (T1/2):	0.122

ADMET: Toxicity

hERG Blockers:	0.27
Human Hepatotoxicity (H-HT):	0.039
Drug-inuced Liver Injury (DILI):	0.188
AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.161
Skin Sensitization:	0.952
Carcinogencity:	0.58
Eye Corrosion:	0.092
Eye Irritation:	0.983
Respiratory Toxicity:	0.154

Download Data

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

Natural Product: NPC1082

Natural Product ID:	NPC1082
*Common Name:**	Bis(2-Ethylhexyl)Phthalate
IUPAC Name:	1-O-[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2-dicarboxylate
Synonyms:	Di-(2-Ethylhexyl) Phthalate; Diethylhexylphthalate
Standard InCHIKey:	BJQHLKABXJIVAM-BGYRXZFFSA-N
Standard InCHI:	InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20+
SMILES:	CCCC[C@H](CC)COC(=O)c1ccccc1C(=O)OC[C@H](CC)CCCC
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL402794
PubChem CID:	7057919
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0002279] Benzene and substituted derivatives [CHEMONTID:0000176] Benzoic acids and derivatives [CHEMONTID:0001350] Benzoic acid esters

*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
NPO20812	Soymida febrifuga	Species	Meliaceae	Eukaryota	n.a.	Myanmar	n.a.	PMID[19689125]
NPO11922	Gracilaria coronopifolia	Species	Gracilariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8843576]
NPO11922	Gracilaria coronopifolia	Species	Gracilariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9548841]
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18615	Retama monosperma	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26581	Cyperus pilosus	Species	Cyperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2922	Botryosphaeria berengeriana	Species	Botryosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20812	Soymida febrifuga	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18831	Dianthus hoeltzeri	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5052	Physocarpus intermedius	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3197	Polyporus confluens	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7189	Saraca asoca	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2128	Lebeckia plukenetiana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3906	Securigera securidaca	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8084	Axinyssa tethyoides	Species	Halichondriidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11922	Gracilaria coronopifolia	Species	Gracilariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

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

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	3
Others	229

Activity Type	# Activity
Cell Line	1
Individual Protein	3
Organism	228

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT214	Individual Protein	Cathepsin B	Homo sapiens	IC50	=	380000.0	nM	PMID[510023]
NPT169	Cell Line	B16-F10	Mus musculus	Activity	=	7.34	%	PMID[510023]
NPT215	Individual Protein	Cathepsin B	Mus musculus	IC50	=	140000.0	nM	PMID[510023]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	IC50	=	66906.0	nM	PMID[510026]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	72.0	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	37500.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	375.0	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	87.5	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	140.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	27500000.0	nM	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	95.83	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	685.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	284.33	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.6	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1566.7	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	101.83	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.67	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	103.3	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.22	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	137.67	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.3	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	54300.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	8.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASO	=	0.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	13.67	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	10069.5	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	50.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	516.83	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	0.0	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.17	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5440000.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	33.88	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	132300.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	10650.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	94.67	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.37	pg	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	390500.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.38	fL	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.67	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	4.5	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.33	/100WBC	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	414500.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	68.83	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	41200.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	492.67	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	83.33	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	37000000.0	nM	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	98.67	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	565.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	167.33	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.7	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1575.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	104.83	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.0	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	104.3	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.46	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	143.87	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.7	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	57200.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	8.5	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	20.67	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	11518.33	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	47.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	614.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5610000.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.25	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	133800.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	12200.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	94.33	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.83	pg	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	390800.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.03	fL	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.33	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	5.17	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.0	/100WBC	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	941830.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	89.33	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	39700.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	408.33	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	88.67	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	26670000.0	nM	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	96.0	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	600.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	210.67	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.1	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1483.3	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	81.0	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.33	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	100.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.11	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	138.1	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	55000.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	6.3	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	23.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	7479.67	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	44.67	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	819.33	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.33	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5600000.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	35.03	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	137300.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	8370.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	89.0	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.5	pg	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	391700.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.6	fL	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	10.0	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	750330.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	80.0	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42700.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	577.33	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	98.33	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	146.7	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	35670000.0	nM	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	99.0	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	410.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	172.0	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.1	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1563.3	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	135.33	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	22.33	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	104.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.25	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.53	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	56300.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	0.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	8094.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	0.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	772.67	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.0	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5860000.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.1	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	136300.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	8870.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	92.33	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.33	pg	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	378000.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.67	fL	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.0	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.67	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	682330.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	82.0	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	40300.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	468.67	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	94.0	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	26000000.0	nM	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	96.33	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	446.7	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	477.67	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1616.7	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	137.0	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.67	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	103.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	4.99	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	137.1	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	0.667	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	53300.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	7.7	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	10510.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	28.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	628.67	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5070000.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	32.33	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	128000.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	11170.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	93.67	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.3	pg	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	395700.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.8	fL	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	6.0	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	532000.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	84.67	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42300.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	412.67	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	99.0	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	143.3	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	35330000.0	nM	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	100.33	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	530.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	324.67	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.2	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1683.3	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	165.33	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.33	U.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	106.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.56	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.83	mEq.L-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	57700.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	7.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	8272.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	65.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	663.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5570000.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.07	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	133700.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	9000.0	cells.uL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	92.0	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.0	pg	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	392300.0	ug.mL-1	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.2	fL	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.33	%	PMID[510029]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1014670.0	cells.uL-1	PMID[510029]

☑ 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 NPC1082 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	245
0.1-0.2	1175
0.2-0.3	2997
0.3-0.4	8301
0.4-0.5	11785
0.5-0.6	12445
0.6-0.7	5008
0.7-0.8	650
0.8-0.85	45
0.85-0.9	25
0.9-0.95	6
0.95-1	15

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC305912
0.9903	High Similarity	NPC270699
0.9903	High Similarity	NPC82899
0.9902	High Similarity	NPC196246
0.9902	High Similarity	NPC214067
0.9902	High Similarity	NPC251854
0.9902	High Similarity	NPC93084
0.9804	High Similarity	NPC17417
0.9804	High Similarity	NPC10251
0.9706	High Similarity	NPC56493
0.9608	High Similarity	NPC119271
0.9528	High Similarity	NPC153053
0.9519	High Similarity	NPC174099
0.9412	High Similarity	NPC31786
0.934	High Similarity	NPC321852
0.9245	High Similarity	NPC260818
0.9167	High Similarity	NPC307651
0.9057	High Similarity	NPC85493
0.902	High Similarity	NPC146351
0.8942	High Similarity	NPC474365
0.8942	High Similarity	NPC89886
0.8942	High Similarity	NPC301943
0.8922	High Similarity	NPC78701
0.8922	High Similarity	NPC35448
0.8922	High Similarity	NPC225060
0.8909	High Similarity	NPC210092
0.8879	High Similarity	NPC469636
0.8879	High Similarity	NPC265407
0.8879	High Similarity	NPC83628
0.8846	High Similarity	NPC45613
0.8824	High Similarity	NPC276775
0.8824	High Similarity	NPC92754
0.8824	High Similarity	NPC249912
0.8716	High Similarity	NPC474157
0.8692	High Similarity	NPC37622
0.8692	High Similarity	NPC30594
0.8654	High Similarity	NPC325497
0.8627	High Similarity	NPC130398
0.8598	High Similarity	NPC269457
0.8598	High Similarity	NPC209632
0.8585	High Similarity	NPC60679
0.8571	High Similarity	NPC42211
0.8571	High Similarity	NPC70624
0.8559	High Similarity	NPC128368
0.8545	High Similarity	NPC210089
0.8505	High Similarity	NPC114594
0.8496	Intermediate Similarity	NPC149691
0.8476	Intermediate Similarity	NPC203925
0.8476	Intermediate Similarity	NPC118343
0.8448	Intermediate Similarity	NPC473243
0.8396	Intermediate Similarity	NPC282895
0.8393	Intermediate Similarity	NPC272524
0.8378	Intermediate Similarity	NPC167504
0.8376	Intermediate Similarity	NPC50872
0.8364	Intermediate Similarity	NPC474364
0.8364	Intermediate Similarity	NPC269023
0.8364	Intermediate Similarity	NPC99846
0.8319	Intermediate Similarity	NPC308744
0.8319	Intermediate Similarity	NPC237366
0.8318	Intermediate Similarity	NPC188895
0.8304	Intermediate Similarity	NPC79496
0.8264	Intermediate Similarity	NPC169913
0.825	Intermediate Similarity	NPC246166
0.8246	Intermediate Similarity	NPC474685
0.823	Intermediate Similarity	NPC161611
0.8214	Intermediate Similarity	NPC476003
0.8208	Intermediate Similarity	NPC229242
0.8182	Intermediate Similarity	NPC275576
0.8182	Intermediate Similarity	NPC476599
0.8158	Intermediate Similarity	NPC474363
0.8137	Intermediate Similarity	NPC220893
0.8137	Intermediate Similarity	NPC173443
0.8099	Intermediate Similarity	NPC295664
0.8087	Intermediate Similarity	NPC474095
0.8087	Intermediate Similarity	NPC306740
0.8051	Intermediate Similarity	NPC204784
0.8049	Intermediate Similarity	NPC51448
0.8049	Intermediate Similarity	NPC115797
0.8033	Intermediate Similarity	NPC121272
0.8017	Intermediate Similarity	NPC100353
0.8	Intermediate Similarity	NPC477411
0.8	Intermediate Similarity	NPC196075
0.7982	Intermediate Similarity	NPC284477
0.7967	Intermediate Similarity	NPC51292
0.7946	Intermediate Similarity	NPC470391
0.7944	Intermediate Similarity	NPC270654
0.7941	Intermediate Similarity	NPC89377
0.7937	Intermediate Similarity	NPC472394
0.7931	Intermediate Similarity	NPC228936
0.792	Intermediate Similarity	NPC42234
0.792	Intermediate Similarity	NPC272946
0.792	Intermediate Similarity	NPC147561
0.7913	Intermediate Similarity	NPC474176
0.7895	Intermediate Similarity	NPC243355
0.789	Intermediate Similarity	NPC473325
0.7886	Intermediate Similarity	NPC470765
0.7881	Intermediate Similarity	NPC469574
0.7863	Intermediate Similarity	NPC135730
0.7863	Intermediate Similarity	NPC226093
0.7857	Intermediate Similarity	NPC470278
0.7843	Intermediate Similarity	NPC318107
0.783	Intermediate Similarity	NPC261181
0.7826	Intermediate Similarity	NPC158282
0.7826	Intermediate Similarity	NPC212415
0.7826	Intermediate Similarity	NPC474314
0.7823	Intermediate Similarity	NPC473220
0.7823	Intermediate Similarity	NPC470753
0.7818	Intermediate Similarity	NPC304873
0.7815	Intermediate Similarity	NPC254233
0.7812	Intermediate Similarity	NPC329913
0.781	Intermediate Similarity	NPC119631
0.7795	Intermediate Similarity	NPC238370
0.7795	Intermediate Similarity	NPC477360
0.7787	Intermediate Similarity	NPC472703
0.7787	Intermediate Similarity	NPC223351
0.7778	Intermediate Similarity	NPC475508
0.7769	Intermediate Similarity	NPC144547
0.7759	Intermediate Similarity	NPC13784
0.7752	Intermediate Similarity	NPC477893
0.7752	Intermediate Similarity	NPC477896
0.775	Intermediate Similarity	NPC202015
0.7748	Intermediate Similarity	NPC255676
0.7745	Intermediate Similarity	NPC58616
0.7745	Intermediate Similarity	NPC294134
0.7734	Intermediate Similarity	NPC477364
0.7731	Intermediate Similarity	NPC228318
0.7731	Intermediate Similarity	NPC45794
0.7724	Intermediate Similarity	NPC472704
0.7724	Intermediate Similarity	NPC471466
0.7724	Intermediate Similarity	NPC51079
0.7717	Intermediate Similarity	NPC475478
0.7714	Intermediate Similarity	NPC240108
0.7714	Intermediate Similarity	NPC213156
0.7692	Intermediate Similarity	NPC304760
0.7686	Intermediate Similarity	NPC77000
0.7686	Intermediate Similarity	NPC289432
0.7686	Intermediate Similarity	NPC238861
0.7686	Intermediate Similarity	NPC988
0.7679	Intermediate Similarity	NPC329282
0.7674	Intermediate Similarity	NPC472591
0.7674	Intermediate Similarity	NPC126516
0.7674	Intermediate Similarity	NPC48929
0.7674	Intermediate Similarity	NPC477368
0.7674	Intermediate Similarity	NPC477359
0.7674	Intermediate Similarity	NPC474608
0.7674	Intermediate Similarity	NPC203486
0.7672	Intermediate Similarity	NPC66208
0.7667	Intermediate Similarity	NPC293424
0.7656	Intermediate Similarity	NPC475569
0.7656	Intermediate Similarity	NPC233692
0.7656	Intermediate Similarity	NPC239358
0.7656	Intermediate Similarity	NPC233860
0.7642	Intermediate Similarity	NPC46634
0.7638	Intermediate Similarity	NPC473247
0.7638	Intermediate Similarity	NPC471832
0.7636	Intermediate Similarity	NPC217621
0.7627	Intermediate Similarity	NPC81808
0.7627	Intermediate Similarity	NPC474408
0.7619	Intermediate Similarity	NPC9822
0.7615	Intermediate Similarity	NPC473216
0.7615	Intermediate Similarity	NPC473399
0.7615	Intermediate Similarity	NPC265459
0.7615	Intermediate Similarity	NPC291638
0.7615	Intermediate Similarity	NPC232888
0.7615	Intermediate Similarity	NPC290833
0.7615	Intermediate Similarity	NPC17877
0.7615	Intermediate Similarity	NPC253423
0.7615	Intermediate Similarity	NPC472577
0.7615	Intermediate Similarity	NPC475262
0.7615	Intermediate Similarity	NPC270364
0.7615	Intermediate Similarity	NPC477367
0.7615	Intermediate Similarity	NPC195647
0.7615	Intermediate Similarity	NPC311339
0.7615	Intermediate Similarity	NPC66761
0.76	Intermediate Similarity	NPC100402
0.76	Intermediate Similarity	NPC9180
0.7597	Intermediate Similarity	NPC472656
0.7597	Intermediate Similarity	NPC472248
0.7583	Intermediate Similarity	NPC152812
0.7581	Intermediate Similarity	NPC328107
0.7581	Intermediate Similarity	NPC228739
0.7581	Intermediate Similarity	NPC318067
0.7578	Intermediate Similarity	NPC469519
0.7576	Intermediate Similarity	NPC472371
0.7576	Intermediate Similarity	NPC472395
0.757	Intermediate Similarity	NPC77273
0.7557	Intermediate Similarity	NPC472374
0.7557	Intermediate Similarity	NPC477358
0.7557	Intermediate Similarity	NPC472372
0.7557	Intermediate Similarity	NPC194769
0.7557	Intermediate Similarity	NPC285221
0.7549	Intermediate Similarity	NPC288903
0.7549	Intermediate Similarity	NPC270507
0.7547	Intermediate Similarity	NPC62765
0.7541	Intermediate Similarity	NPC72977
0.7541	Intermediate Similarity	NPC232958
0.754	Intermediate Similarity	NPC472706
0.754	Intermediate Similarity	NPC204579
0.7538	Intermediate Similarity	NPC298547
0.7538	Intermediate Similarity	NPC28836

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 NPC1082 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	218
0.1-0.2	862
0.2-0.3	1345
0.3-0.4	2763
0.4-0.5	2352
0.5-0.6	1203
0.6-0.7	355
0.7-0.8	47
0.8-0.85	2
0.85-0.9	0
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9804	High Similarity	NPD2182	Approved
0.9412	High Similarity	NPD164	Approved
0.9065	High Similarity	NPD2181	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD1238	Approved
0.7876	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD9257	Approved
0.7843	Intermediate Similarity	NPD9259	Approved
0.783	Intermediate Similarity	NPD1202	Approved
0.7826	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7807	Intermediate Similarity	NPD2067	Discontinued
0.7705	Intermediate Similarity	NPD518	Clinical (unspecified phase)
0.7686	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7638	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD6647	Phase 2
0.7561	Intermediate Similarity	NPD6287	Discontinued
0.7547	Intermediate Similarity	NPD9256	Approved
0.7547	Intermediate Similarity	NPD3673	Approved
0.7547	Intermediate Similarity	NPD9258	Approved
0.7547	Intermediate Similarity	NPD3672	Approved
0.7523	Intermediate Similarity	NPD1989	Approved
0.7479	Intermediate Similarity	NPD5951	Approved
0.7479	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD1087	Approved
0.7422	Intermediate Similarity	NPD6832	Phase 2
0.7377	Intermediate Similarity	NPD9545	Approved
0.7368	Intermediate Similarity	NPD5909	Discontinued
0.7364	Intermediate Similarity	NPD7008	Discontinued
0.7321	Intermediate Similarity	NPD2066	Phase 3
0.7281	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7281	Intermediate Similarity	NPD1929	Approved
0.7281	Intermediate Similarity	NPD1930	Approved
0.7273	Intermediate Similarity	NPD9260	Approved
0.7266	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD7631	Approved
0.7244	Intermediate Similarity	NPD2199	Approved
0.7244	Intermediate Similarity	NPD1876	Approved
0.7244	Intermediate Similarity	NPD2198	Approved
0.7241	Intermediate Similarity	NPD3134	Approved
0.7222	Intermediate Similarity	NPD1090	Approved
0.7222	Intermediate Similarity	NPD6637	Approved
0.7222	Intermediate Similarity	NPD1089	Approved
0.7222	Intermediate Similarity	NPD1086	Approved
0.7213	Intermediate Similarity	NPD9493	Approved
0.7182	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD3764	Approved
0.7157	Intermediate Similarity	NPD9490	Approved
0.7156	Intermediate Similarity	NPD7609	Phase 3
0.7132	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD1019	Discontinued
0.713	Intermediate Similarity	NPD800	Approved
0.7122	Intermediate Similarity	NPD7236	Approved
0.712	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD1241	Discontinued
0.7091	Intermediate Similarity	NPD1088	Approved
0.708	Intermediate Similarity	NPD5926	Approved
0.708	Intermediate Similarity	NPD9495	Approved
0.7069	Intermediate Similarity	NPD1237	Approved
0.7068	Intermediate Similarity	NPD2979	Phase 3
0.7063	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD2629	Approved
0.7048	Intermediate Similarity	NPD9491	Approved
0.7043	Intermediate Similarity	NPD1932	Approved
0.7037	Intermediate Similarity	NPD2567	Approved
0.7037	Intermediate Similarity	NPD2569	Approved
0.7034	Intermediate Similarity	NPD1358	Approved
0.7025	Intermediate Similarity	NPD5277	Phase 2
0.7016	Intermediate Similarity	NPD2347	Approved
0.7007	Intermediate Similarity	NPD2346	Discontinued
0.7007	Intermediate Similarity	NPD7702	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6085	Phase 2
0.7	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5740	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD2799	Discontinued
0.6983	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD2329	Discontinued
0.6972	Remote Similarity	NPD5346	Phase 2
0.6972	Remote Similarity	NPD5347	Phase 2
0.697	Remote Similarity	NPD6039	Approved
0.6964	Remote Similarity	NPD1693	Approved
0.6953	Remote Similarity	NPD3972	Approved
0.6953	Remote Similarity	NPD9717	Approved
0.6944	Remote Similarity	NPD650	Approved
0.694	Remote Similarity	NPD3373	Approved
0.6923	Remote Similarity	NPD552	Approved
0.6923	Remote Similarity	NPD9567	Approved
0.6923	Remote Similarity	NPD553	Approved
0.6917	Remote Similarity	NPD5235	Approved
0.6917	Remote Similarity	NPD1317	Discontinued
0.6917	Remote Similarity	NPD2313	Discontinued
0.6917	Remote Similarity	NPD5237	Approved
0.6917	Remote Similarity	NPD5239	Approved
0.6917	Remote Similarity	NPD5240	Approved
0.6917	Remote Similarity	NPD5236	Approved
0.6905	Remote Similarity	NPD5585	Approved
0.6905	Remote Similarity	NPD5691	Approved
0.6893	Remote Similarity	NPD225	Approved
0.6893	Remote Similarity	NPD227	Approved
0.6889	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD6858	Approved
0.6885	Remote Similarity	NPD7094	Approved
0.6875	Remote Similarity	NPD7239	Suspended
0.6875	Remote Similarity	NPD1563	Approved
0.6875	Remote Similarity	NPD4806	Approved
0.6875	Remote Similarity	NPD4807	Approved
0.6875	Remote Similarity	NPD1281	Approved
0.687	Remote Similarity	NPD7798	Approved
0.687	Remote Similarity	NPD2798	Approved
0.6866	Remote Similarity	NPD7961	Discontinued
0.6866	Remote Similarity	NPD7713	Phase 3
0.686	Remote Similarity	NPD2201	Approved
0.6855	Remote Similarity	NPD4198	Discontinued
0.685	Remote Similarity	NPD5306	Approved
0.685	Remote Similarity	NPD5305	Approved
0.6846	Remote Similarity	NPD5667	Approved
0.6838	Remote Similarity	NPD9261	Approved
0.6815	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD6685	Approved
0.6794	Remote Similarity	NPD2797	Approved
0.6794	Remote Similarity	NPD3266	Approved
0.6794	Remote Similarity	NPD3267	Approved
0.6789	Remote Similarity	NPD1282	Approved
0.6789	Remote Similarity	NPD4793	Discontinued
0.6788	Remote Similarity	NPD2670	Approved
0.6777	Remote Similarity	NPD4233	Approved
0.6777	Remote Similarity	NPD4234	Approved
0.6774	Remote Similarity	NPD4766	Approved
0.6769	Remote Similarity	NPD182	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD230	Phase 1
0.6765	Remote Similarity	NPD4618	Approved
0.6765	Remote Similarity	NPD4622	Approved
0.6746	Remote Similarity	NPD6065	Approved
0.6744	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD3748	Approved
0.6738	Remote Similarity	NPD4628	Phase 3
0.6738	Remote Similarity	NPD7003	Approved
0.6736	Remote Similarity	NPD6273	Approved
0.6729	Remote Similarity	NPD3971	Phase 1
0.6719	Remote Similarity	NPD17	Approved
0.6718	Remote Similarity	NPD1283	Approved
0.6715	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD226	Approved
0.6696	Remote Similarity	NPD1564	Approved
0.6696	Remote Similarity	NPD1239	Approved
0.6696	Remote Similarity	NPD3495	Discontinued
0.6696	Remote Similarity	NPD1566	Phase 3
0.6696	Remote Similarity	NPD1565	Approved
0.6694	Remote Similarity	NPD2650	Approved
0.6694	Remote Similarity	NPD2652	Approved
0.6693	Remote Similarity	NPD1894	Discontinued
0.6692	Remote Similarity	NPD4878	Approved
0.6691	Remote Similarity	NPD4307	Phase 2
0.6691	Remote Similarity	NPD2438	Suspended
0.6691	Remote Similarity	NPD2935	Discontinued
0.6691	Remote Similarity	NPD2531	Phase 2
0.6667	Remote Similarity	NPD6362	Approved
0.6667	Remote Similarity	NPD3496	Discontinued
0.6667	Remote Similarity	NPD5688	Approved
0.6667	Remote Similarity	NPD1203	Approved
0.6667	Remote Similarity	NPD4136	Approved
0.6667	Remote Similarity	NPD5689	Approved
0.6667	Remote Similarity	NPD4106	Approved
0.6667	Remote Similarity	NPD3268	Approved
0.6667	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4135	Approved
0.6667	Remote Similarity	NPD9508	Approved
0.6667	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD969	Suspended
0.6643	Remote Similarity	NPD7611	Approved
0.6643	Remote Similarity	NPD7440	Discontinued
0.6642	Remote Similarity	NPD447	Suspended
0.6642	Remote Similarity	NPD6355	Discontinued
0.6642	Remote Similarity	NPD1933	Approved
0.6641	Remote Similarity	NPD4359	Approved
0.6639	Remote Similarity	NPD3047	Approved
0.6639	Remote Similarity	NPD3646	Clinical (unspecified phase)
0.6639	Remote Similarity	NPD3046	Approved
0.6639	Remote Similarity	NPD1752	Approved
0.6639	Remote Similarity	NPD3048	Approved
0.6639	Remote Similarity	NPD1756	Approved
0.6637	Remote Similarity	NPD1508	Approved
0.662	Remote Similarity	NPD8166	Discontinued
0.662	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6619	Remote Similarity	NPD3170	Approved
0.6618	Remote Similarity	NPD8032	Phase 2
0.6617	Remote Similarity	NPD5647	Approved
0.6613	Remote Similarity	NPD2607	Approved
0.6612	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD9267	Approved
0.6612	Remote Similarity	NPD9263	Approved
0.6612	Remote Similarity	NPD9264	Approved
0.6599	Remote Similarity	NPD3226	Approved
0.6599	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD6414	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD4626	Approved
0.6589	Remote Similarity	NPD1104	Approved
0.6573	Remote Similarity	NPD3887	Approved
0.6569	Remote Similarity	NPD3140	Approved

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