NPASS Compound

Structure

CID279118 OpenBabel06191716082D 38 39 0 0 1 0 0 0 0 0999 V2000 -9.7488 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9736 -1.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3346 -1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3005 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6275 -2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 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 -1.8320 -0.7588 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 -10.0076 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6616 -2.0529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7638 -1.2765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 1.7321 -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 6.9282 -2.0000 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 2.5981 -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 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 33 1 0 0 0 0 21 33 1 0 0 0 0 23 3 1 6 0 0 0 24 4 1 6 0 0 0 25 26 1 0 0 0 0 25 31 2 0 0 0 0 26 32 2 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 8 1 6 0 0 0 33 38 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	530.4
Volume:	592.98
LogP:	9.205
LogD:	6.901
LogS:	-6.428
# Rotatable Bonds:	17
TPSA:	72.83
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	5

MedChem Properties

QED Drug-Likeness Score:	0.171
Synthetic Accessibility Score:	3.927
Fsp3:	0.758
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.783
MDCK Permeability:	1.7282593034906313e-05
Pgp-inhibitor:	0.059
Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.003
20% Bioavailability (F20%):	0.933
30% Bioavailability (F30%):	0.866

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.475
Plasma Protein Binding (PPB):	99.64008331298828%
Volume Distribution (VD):	0.634
Pgp-substrate:	1.7903248071670532%

ADMET: Metabolism

CYP1A2-inhibitor:	0.085
CYP1A2-substrate:	0.188
CYP2C19-inhibitor:	0.14
CYP2C19-substrate:	0.858
CYP2C9-inhibitor:	0.171
CYP2C9-substrate:	0.984
CYP2D6-inhibitor:	0.003
CYP2D6-substrate:	0.111
CYP3A4-inhibitor:	0.137
CYP3A4-substrate:	0.042

ADMET: Excretion

Clearance (CL):	3.558
Half-life (T1/2):	0.176

ADMET: Toxicity

hERG Blockers:	0.002
Human Hepatotoxicity (H-HT):	0.036
Drug-inuced Liver Injury (DILI):	0.368
AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.086
Maximum Recommended Daily Dose:	0.057
Skin Sensitization:	0.938
Carcinogencity:	0.052
Eye Corrosion:	0.035
Eye Irritation:	0.111
Respiratory Toxicity:	0.193

Download Data

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

Natural Product: NPC279118

Natural Product ID:	NPC279118
*Common Name:**	(+)-Alpha-Tocopheryl Succinate
IUPAC Name:	4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid
Synonyms:	Alpha-Tocopheryl Succinate
Standard InCHIKey:	IELOKBJPULMYRW-NJQVLOCASA-N
Standard InCHI:	InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1
SMILES:	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(c(C)c(C)c2O1)OC(=O)CCC(=O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL81421
PubChem CID:	20353
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001534] Quinone and hydroquinone lipids [CHEMONTID:0001546] Vitamin E compounds

*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
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1246/bcsj.30.618]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	calyx	n.a.	PMID[21561086]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	fruit	n.a.	PMID[24086493]
NPO7191	Mimosa pudica	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[26661932]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27466882]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7191	Mimosa pudica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7191	Mimosa pudica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29031	Rhizoma acori graminei	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7191	Mimosa pudica	Species	Fabaceae	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	19
Others	39
Potency	36

Activity Type	# Activity
Cell Line	33
Individual Protein	8
NON-MOLECULAR	11
Organism	8
Others	32
SINGLE PROTEIN	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	368000.0	nM	PMID[536894]
NPT3722	Cell Line	4T1	Mus musculus	Inhibition	=	50.0	%	PMID[536895]
NPT3722	Cell Line	4T1	Mus musculus	IC50	=	10000.0	nM	PMID[536895]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[536896]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	1.8	%	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	54.0	%	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	39.0	%	PMID[536897]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	2.1	%	PMID[536897]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	2.9	%	PMID[536897]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	15.4	%	PMID[536897]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	33.01	%	PMID[536897]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	38.4	%	PMID[536897]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	62.1	%	PMID[536897]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	27.4	%	PMID[536897]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	60.0	%	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	2.7	%	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	4.4	%	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	9.5	%	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	13.4	%	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	19.9	%	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	32.7	%	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	47.3	%	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	32.3	%	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	58.7	%	PMID[536897]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	55000.0	nM	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	52300.0	nM	PMID[536897]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	45.0	%	PMID[536897]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	55.0	%	PMID[536897]
NPT165	Cell Line	HeLa	Homo sapiens	Activity	=	65.0	%	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	47.0	%	PMID[536897]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	14.0	%	PMID[536897]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	15.0	%	PMID[536897]
NPT165	Cell Line	HeLa	Homo sapiens	Activity	=	20.0	%	PMID[536897]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	48.0	%	PMID[536897]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	29855.4	nM	PMID[536898]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	25050.0	nM	PMID[536902]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	20000.0	nM	PMID[536902]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	39010.0	nM	PMID[536902]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	45610.0	nM	PMID[536902]
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	n.a.	5558	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	11995.5	nM	PMID[536896]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	16944.1	nM	PMID[536896]
NPT2	Others	Unspecified		IC50	=	315000.0	nM	PMID[536899]
NPT2	Others	Unspecified		IC50	=	42000.0	nM	PMID[536899]
NPT2	Others	Unspecified		Potency	n.a.	15848.9	nM	PMID[536898]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Inhibition	=	63.6	%	PMID[536900]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Inhibition	=	63.2	%	PMID[536900]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Inhibition	=	56.0	%	PMID[536900]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Activity	=	216.0	n.a.	PMID[536900]
NPT19	Organism	Escherichia coli	Escherichia coli	FC	=	1.1	n.a.	PMID[536900]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	57000.0	nM	PMID[536900]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	63000.0	nM	PMID[536900]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	245000.0	nM	PMID[536900]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	300000.0	nM	PMID[536900]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	113000.0	nM	PMID[536900]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	66000.0	nM	PMID[536900]
NPT32	Organism	Mus musculus	Mus musculus	IC50	=	73000.0	nM	PMID[536900]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	50000.0	nM	PMID[536900]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Inhibition	=	40.0	%	PMID[536900]
NPT26245	SINGLE PROTEIN	Glutathione transferase omega 1	Homo sapiens	IC50	=	4000.0	nM	PMID[536901]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-1.4	%	PMID[536903]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	12.49	%	PMID[536904]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.02	%	PMID[536905]
NPT2	Others	Unspecified		Potency	n.a.	7850.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	22126.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	29849.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	26832.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	8485.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	69357.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	23710.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	21932.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	27815.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	13838.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	19720.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	6181.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	39347.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	55092.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	14960.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	9883.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	10682.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	77820.5	nM	PubChem BioAssay data set
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency	n.a.	24826.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	62362	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	1972.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	15664.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	27611.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	2785.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	13448.1	nM	PubChem BioAssay data set

☑ 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 NPC279118 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	286
0.1-0.2	1503
0.2-0.3	3891
0.3-0.4	11541
0.4-0.5	8397
0.5-0.6	9782
0.6-0.7	6884
0.7-0.8	389
0.8-0.85	14
0.85-0.9	6
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9237	High Similarity	NPC238075
0.9187	High Similarity	NPC320847
0.8833	High Similarity	NPC126759
0.8833	High Similarity	NPC242580
0.8833	High Similarity	NPC236070
0.8651	High Similarity	NPC474237
0.8594	High Similarity	NPC156298
0.8537	High Similarity	NPC139047
0.8413	Intermediate Similarity	NPC168707
0.8413	Intermediate Similarity	NPC48623
0.8385	Intermediate Similarity	NPC81261
0.8333	Intermediate Similarity	NPC45663
0.8203	Intermediate Similarity	NPC473464
0.8203	Intermediate Similarity	NPC476332
0.8106	Intermediate Similarity	NPC176590
0.8092	Intermediate Similarity	NPC128321
0.8062	Intermediate Similarity	NPC302211
0.8043	Intermediate Similarity	NPC265335
0.803	Intermediate Similarity	NPC95034
0.803	Intermediate Similarity	NPC142087
0.8016	Intermediate Similarity	NPC187993
0.8016	Intermediate Similarity	NPC238176
0.7986	Intermediate Similarity	NPC79372
0.7985	Intermediate Similarity	NPC249425
0.7939	Intermediate Similarity	NPC61685
0.7937	Intermediate Similarity	NPC69539
0.7926	Intermediate Similarity	NPC258073
0.7883	Intermediate Similarity	NPC27394
0.7852	Intermediate Similarity	NPC475880
0.7852	Intermediate Similarity	NPC475102
0.7852	Intermediate Similarity	NPC196621
0.7847	Intermediate Similarity	NPC211565
0.7829	Intermediate Similarity	NPC474131
0.7803	Intermediate Similarity	NPC276962
0.7803	Intermediate Similarity	NPC190086
0.7794	Intermediate Similarity	NPC474143
0.7794	Intermediate Similarity	NPC474246
0.7778	Intermediate Similarity	NPC59654
0.777	Intermediate Similarity	NPC115861
0.777	Intermediate Similarity	NPC265515
0.7769	Intermediate Similarity	NPC322569
0.7762	Intermediate Similarity	NPC474599
0.776	Intermediate Similarity	NPC280760
0.7752	Intermediate Similarity	NPC51341
0.7752	Intermediate Similarity	NPC32152
0.7744	Intermediate Similarity	NPC170749
0.7737	Intermediate Similarity	NPC329427
0.7737	Intermediate Similarity	NPC317601
0.7727	Intermediate Similarity	NPC248786
0.7724	Intermediate Similarity	NPC169682
0.7724	Intermediate Similarity	NPC60389
0.7698	Intermediate Similarity	NPC291119
0.7698	Intermediate Similarity	NPC281169
0.7692	Intermediate Similarity	NPC232295
0.7669	Intermediate Similarity	NPC147896
0.7669	Intermediate Similarity	NPC248557
0.7652	Intermediate Similarity	NPC204535
0.7652	Intermediate Similarity	NPC46586
0.7647	Intermediate Similarity	NPC271832
0.7647	Intermediate Similarity	NPC206028
0.7643	Intermediate Similarity	NPC474610
0.7643	Intermediate Similarity	NPC194847
0.7643	Intermediate Similarity	NPC21797
0.7634	Intermediate Similarity	NPC212559
0.7615	Intermediate Similarity	NPC98748
0.7615	Intermediate Similarity	NPC471449
0.7594	Intermediate Similarity	NPC474130
0.7589	Intermediate Similarity	NPC471542
0.7584	Intermediate Similarity	NPC477673
0.7584	Intermediate Similarity	NPC477672
0.7578	Intermediate Similarity	NPC473718
0.7576	Intermediate Similarity	NPC475839
0.7574	Intermediate Similarity	NPC47288
0.7571	Intermediate Similarity	NPC475011
0.7571	Intermediate Similarity	NPC161856
0.7571	Intermediate Similarity	NPC51087
0.7569	Intermediate Similarity	NPC329493
0.7557	Intermediate Similarity	NPC14177
0.7534	Intermediate Similarity	NPC471608
0.7519	Intermediate Similarity	NPC188997
0.75	Intermediate Similarity	NPC477210
0.75	Intermediate Similarity	NPC129176
0.7483	Intermediate Similarity	NPC477669
0.7483	Intermediate Similarity	NPC476191
0.7483	Intermediate Similarity	NPC76312
0.7482	Intermediate Similarity	NPC118253
0.7482	Intermediate Similarity	NPC251549
0.7482	Intermediate Similarity	NPC27578
0.7482	Intermediate Similarity	NPC289624
0.7465	Intermediate Similarity	NPC98804
0.7465	Intermediate Similarity	NPC476171
0.7464	Intermediate Similarity	NPC474617
0.7464	Intermediate Similarity	NPC11089
0.7464	Intermediate Similarity	NPC470725
0.7463	Intermediate Similarity	NPC261992
0.7442	Intermediate Similarity	NPC283169
0.7434	Intermediate Similarity	NPC477671
0.7434	Intermediate Similarity	NPC477687
0.7429	Intermediate Similarity	NPC211352
0.7426	Intermediate Similarity	NPC329272
0.7417	Intermediate Similarity	NPC477690
0.7413	Intermediate Similarity	NPC475028
0.7413	Intermediate Similarity	NPC476025
0.741	Intermediate Similarity	NPC153019
0.7407	Intermediate Similarity	NPC111088
0.7405	Intermediate Similarity	NPC254233
0.7386	Intermediate Similarity	NPC477674
0.7386	Intermediate Similarity	NPC477675
0.7376	Intermediate Similarity	NPC213122
0.7376	Intermediate Similarity	NPC71372
0.7372	Intermediate Similarity	NPC473993
0.7368	Intermediate Similarity	NPC477691
0.7361	Intermediate Similarity	NPC475012
0.7357	Intermediate Similarity	NPC474635
0.7357	Intermediate Similarity	NPC312560
0.7353	Intermediate Similarity	NPC477213
0.7347	Intermediate Similarity	NPC475813
0.7347	Intermediate Similarity	NPC471600
0.7347	Intermediate Similarity	NPC274085
0.7347	Intermediate Similarity	NPC89664
0.7347	Intermediate Similarity	NPC292256
0.7344	Intermediate Similarity	NPC474920
0.7343	Intermediate Similarity	NPC470722
0.7343	Intermediate Similarity	NPC470721
0.7343	Intermediate Similarity	NPC6100
0.7343	Intermediate Similarity	NPC156888
0.7343	Intermediate Similarity	NPC105493
0.7338	Intermediate Similarity	NPC325003
0.7328	Intermediate Similarity	NPC183154
0.7328	Intermediate Similarity	NPC263754
0.7324	Intermediate Similarity	NPC22222
0.7324	Intermediate Similarity	NPC475029
0.7324	Intermediate Similarity	NPC476018
0.7324	Intermediate Similarity	NPC281513
0.7324	Intermediate Similarity	NPC252095
0.7319	Intermediate Similarity	NPC474636
0.7315	Intermediate Similarity	NPC159697
0.7315	Intermediate Similarity	NPC130959
0.7315	Intermediate Similarity	NPC117788
0.7315	Intermediate Similarity	NPC474940
0.7315	Intermediate Similarity	NPC474795
0.7315	Intermediate Similarity	NPC303013
0.7315	Intermediate Similarity	NPC291326
0.7315	Intermediate Similarity	NPC290902
0.7315	Intermediate Similarity	NPC474856
0.7315	Intermediate Similarity	NPC474834
0.731	Intermediate Similarity	NPC475044
0.731	Intermediate Similarity	NPC472523
0.731	Intermediate Similarity	NPC475063
0.7305	Intermediate Similarity	NPC83535
0.7297	Intermediate Similarity	NPC475896
0.7293	Intermediate Similarity	NPC328485
0.7293	Intermediate Similarity	NPC31314
0.7293	Intermediate Similarity	NPC478121
0.7292	Intermediate Similarity	NPC470209
0.729	Intermediate Similarity	NPC239118
0.7287	Intermediate Similarity	NPC190212
0.7286	Intermediate Similarity	NPC160623
0.7285	Intermediate Similarity	NPC477676
0.7285	Intermediate Similarity	NPC150928
0.728	Intermediate Similarity	NPC30416
0.7279	Intermediate Similarity	NPC89630
0.7279	Intermediate Similarity	NPC78446
0.7279	Intermediate Similarity	NPC36732
0.7279	Intermediate Similarity	NPC316691
0.7273	Intermediate Similarity	NPC283616
0.7267	Intermediate Similarity	NPC475940
0.7267	Intermediate Similarity	NPC474893
0.7267	Intermediate Similarity	NPC220006
0.7267	Intermediate Similarity	NPC471852
0.7267	Intermediate Similarity	NPC181452
0.7266	Intermediate Similarity	NPC16577
0.7266	Intermediate Similarity	NPC470723
0.7266	Intermediate Similarity	NPC469912
0.7259	Intermediate Similarity	NPC49441
0.7255	Intermediate Similarity	NPC472799
0.7252	Intermediate Similarity	NPC33717
0.7252	Intermediate Similarity	NPC163398
0.7246	Intermediate Similarity	NPC477214
0.7246	Intermediate Similarity	NPC477212
0.7246	Intermediate Similarity	NPC477211
0.7246	Intermediate Similarity	NPC319422
0.7241	Intermediate Similarity	NPC473049
0.7241	Intermediate Similarity	NPC472794
0.7239	Intermediate Similarity	NPC100108
0.7239	Intermediate Similarity	NPC277798
0.7237	Intermediate Similarity	NPC476452
0.7231	Intermediate Similarity	NPC114918
0.7231	Intermediate Similarity	NPC87563
0.723	Intermediate Similarity	NPC471305
0.7226	Intermediate Similarity	NPC470726
0.7226	Intermediate Similarity	NPC158542
0.7226	Intermediate Similarity	NPC249836
0.7226	Intermediate Similarity	NPC252962
0.7219	Intermediate Similarity	NPC303989
0.7219	Intermediate Similarity	NPC70764
0.7214	Intermediate Similarity	NPC470727
0.7214	Intermediate Similarity	NPC196193
0.7211	Intermediate Similarity	NPC474154
0.7209	Intermediate Similarity	NPC98372

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 NPC279118 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	275
0.1-0.2	1015
0.2-0.3	1946
0.3-0.4	2883
0.4-0.5	1697
0.5-0.6	1036
0.6-0.7	256
0.7-0.8	36
0.8-0.85	2
0.85-0.9	2
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9435	High Similarity	NPD7985	Registered
0.9237	High Similarity	NPD7644	Approved
0.8833	High Similarity	NPD7340	Approved
0.8583	High Similarity	NPD1398	Phase 1
0.8258	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD1611	Approved
0.7803	Intermediate Similarity	NPD6696	Suspended
0.7786	Intermediate Similarity	NPD2346	Discontinued
0.7717	Intermediate Similarity	NPD6671	Approved
0.7557	Intermediate Similarity	NPD4626	Approved
0.75	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD4060	Phase 1
0.7481	Intermediate Similarity	NPD5691	Approved
0.741	Intermediate Similarity	NPD8032	Phase 2
0.7407	Intermediate Similarity	NPD1283	Approved
0.7372	Intermediate Similarity	NPD2237	Approved
0.7368	Intermediate Similarity	NPD3496	Discontinued
0.7333	Intermediate Similarity	NPD3226	Approved
0.7324	Intermediate Similarity	NPD7097	Phase 1
0.7293	Intermediate Similarity	NPD1778	Approved
0.7292	Intermediate Similarity	NPD5762	Approved
0.7292	Intermediate Similarity	NPD5763	Approved
0.7266	Intermediate Similarity	NPD4625	Phase 3
0.7266	Intermediate Similarity	NPD7095	Approved
0.7234	Intermediate Similarity	NPD2979	Phase 3
0.7234	Intermediate Similarity	NPD4140	Approved
0.7226	Intermediate Similarity	NPD2797	Approved
0.7222	Intermediate Similarity	NPD6100	Approved
0.7222	Intermediate Similarity	NPD6099	Approved
0.7209	Intermediate Similarity	NPD7635	Approved
0.7206	Intermediate Similarity	NPD4749	Approved
0.7192	Intermediate Similarity	NPD6674	Discontinued
0.7185	Intermediate Similarity	NPD1281	Approved
0.7153	Intermediate Similarity	NPD2799	Discontinued
0.7133	Intermediate Similarity	NPD2676	Approved
0.7133	Intermediate Similarity	NPD2675	Approved
0.7132	Intermediate Similarity	NPD1608	Approved
0.7123	Intermediate Similarity	NPD7974	Phase 3
0.7105	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD6032	Approved
0.7092	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD3268	Approved
0.7092	Intermediate Similarity	NPD2313	Discontinued
0.709	Intermediate Similarity	NPD5585	Approved
0.7067	Intermediate Similarity	NPD2532	Approved
0.7067	Intermediate Similarity	NPD2533	Approved
0.7067	Intermediate Similarity	NPD2534	Approved
0.7063	Intermediate Similarity	NPD5124	Phase 1
0.7063	Intermediate Similarity	NPD6355	Discontinued
0.7063	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD7976	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD4477	Approved
0.6986	Remote Similarity	NPD2935	Discontinued
0.6986	Remote Similarity	NPD4476	Approved
0.6963	Remote Similarity	NPD1651	Approved
0.6957	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD5535	Approved
0.6939	Remote Similarity	NPD6004	Phase 3
0.6939	Remote Similarity	NPD6002	Phase 3
0.6939	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD6005	Phase 3
0.6939	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7819	Suspended
0.6918	Remote Similarity	NPD4308	Phase 3
0.6912	Remote Similarity	NPD17	Approved
0.6908	Remote Similarity	NPD6090	Discontinued
0.6897	Remote Similarity	NPD6653	Approved
0.6887	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD2861	Phase 2
0.6871	Remote Similarity	NPD2438	Suspended
0.6871	Remote Similarity	NPD2862	Discontinued
0.6871	Remote Similarity	NPD2531	Phase 2
0.6857	Remote Similarity	NPD3267	Approved
0.6857	Remote Similarity	NPD3266	Approved
0.6846	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD4359	Approved
0.6831	Remote Similarity	NPD2614	Approved
0.6829	Remote Similarity	NPD5844	Phase 1
0.6818	Remote Similarity	NPD2370	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD1535	Discovery
0.6809	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7003	Approved
0.6797	Remote Similarity	NPD6273	Approved
0.6779	Remote Similarity	NPD2424	Discontinued
0.6763	Remote Similarity	NPD1481	Phase 2
0.6759	Remote Similarity	NPD4307	Phase 2
0.6738	Remote Similarity	NPD6362	Approved
0.6736	Remote Similarity	NPD411	Approved
0.6736	Remote Similarity	NPD6798	Discontinued
0.6736	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD7229	Phase 3
0.6714	Remote Similarity	NPD5327	Phase 3
0.6712	Remote Similarity	NPD4622	Approved
0.6712	Remote Similarity	NPD447	Suspended
0.6712	Remote Similarity	NPD4618	Approved
0.6711	Remote Similarity	NPD6800	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD6666	Approved
0.6711	Remote Similarity	NPD6667	Approved
0.6709	Remote Similarity	NPD5929	Approved
0.669	Remote Similarity	NPD6233	Phase 2
0.6689	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD4110	Phase 3
0.6667	Remote Similarity	NPD6387	Discontinued
0.6667	Remote Similarity	NPD3225	Approved
0.6667	Remote Similarity	NPD9697	Approved
0.6667	Remote Similarity	NPD8127	Discontinued
0.6667	Remote Similarity	NPD6353	Approved
0.6645	Remote Similarity	NPD7427	Discontinued
0.6644	Remote Similarity	NPD2203	Discontinued
0.6643	Remote Similarity	NPD2232	Approved
0.6643	Remote Similarity	NPD2233	Approved
0.6643	Remote Similarity	NPD9717	Approved
0.6643	Remote Similarity	NPD5736	Approved
0.6643	Remote Similarity	NPD2230	Approved
0.6642	Remote Similarity	NPD1894	Discontinued
0.6627	Remote Similarity	NPD8313	Approved
0.6627	Remote Similarity	NPD8312	Approved
0.6626	Remote Similarity	NPD5710	Approved
0.6626	Remote Similarity	NPD5711	Approved
0.6622	Remote Similarity	NPD5688	Approved
0.6622	Remote Similarity	NPD5689	Approved
0.6621	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.662	Remote Similarity	NPD987	Approved
0.6619	Remote Similarity	NPD3847	Discontinued
0.6606	Remote Similarity	NPD7473	Discontinued
0.6599	Remote Similarity	NPD5735	Approved
0.6597	Remote Similarity	NPD6832	Phase 2
0.6582	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD7033	Discontinued
0.6575	Remote Similarity	NPD4870	Approved
0.6573	Remote Similarity	NPD4624	Approved
0.6571	Remote Similarity	NPD422	Phase 1
0.6567	Remote Similarity	NPD1138	Approved
0.6567	Remote Similarity	NPD7843	Approved
0.6556	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD2157	Approved
0.6554	Remote Similarity	NPD4097	Suspended
0.6552	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD8651	Approved
0.6544	Remote Similarity	NPD709	Approved
0.6544	Remote Similarity	NPD7157	Approved
0.6541	Remote Similarity	NPD37	Approved
0.6528	Remote Similarity	NPD1712	Approved
0.6524	Remote Similarity	NPD6232	Discontinued
0.6522	Remote Similarity	NPD4967	Phase 2
0.6522	Remote Similarity	NPD4965	Approved
0.6522	Remote Similarity	NPD4966	Approved
0.6513	Remote Similarity	NPD2800	Approved
0.6513	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD1203	Approved
0.65	Remote Similarity	NPD8455	Phase 2
0.6496	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.6493	Remote Similarity	NPD1139	Approved
0.6493	Remote Similarity	NPD1137	Approved
0.6489	Remote Similarity	NPD968	Approved
0.6486	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6483	Remote Similarity	NPD4908	Phase 1
0.6481	Remote Similarity	NPD3453	Discontinued
0.6471	Remote Similarity	NPD497	Approved
0.6471	Remote Similarity	NPD4628	Phase 3
0.6471	Remote Similarity	NPD3750	Approved
0.6463	Remote Similarity	NPD6663	Approved
0.6463	Remote Similarity	NPD6959	Discontinued
0.6458	Remote Similarity	NPD5647	Approved
0.6458	Remote Similarity	NPD2798	Approved
0.6456	Remote Similarity	NPD7458	Discontinued
0.6447	Remote Similarity	NPD2897	Discontinued
0.6442	Remote Similarity	NPD6234	Discontinued
0.6442	Remote Similarity	NPD5709	Phase 3
0.6439	Remote Similarity	NPD2342	Discontinued
0.6437	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD8012	Clinical (unspecified phase)
0.641	Remote Similarity	NPD1578	Phase 2
0.6402	Remote Similarity	NPD4666	Phase 3
0.6398	Remote Similarity	NPD1465	Phase 2
0.6397	Remote Similarity	NPD498	Approved
0.6397	Remote Similarity	NPD5283	Phase 1
0.6397	Remote Similarity	NPD496	Approved
0.6397	Remote Similarity	NPD495	Approved
0.6391	Remote Similarity	NPD2684	Approved
0.6378	Remote Similarity	NPD288	Approved
0.6369	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD6620	Discovery
0.6369	Remote Similarity	NPD7228	Approved
0.6369	Remote Similarity	NPD7177	Discontinued
0.6369	Remote Similarity	NPD5049	Phase 3
0.6369	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7835	Discontinued
0.6364	Remote Similarity	NPD3134	Approved
0.6364	Remote Similarity	NPD8166	Discontinued
0.6358	Remote Similarity	NPD3748	Approved
0.6358	Remote Similarity	NPD4108	Discontinued
0.6357	Remote Similarity	NPD3444	Approved
0.6357	Remote Similarity	NPD289	Clinical (unspecified phase)

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