NPASS Compound

Structure

NPC478715 OpenBabel06302215382D 48 47 0 0 1 0 0 0 0 0999 V2000 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 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 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 1 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 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 2 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 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 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 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 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 1.7321 -0.0000 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 2.5981 -1.5000 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 N 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 2.5981 2.5000 0.0000 C 0 0 2 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 N 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 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 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 2 3 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 6 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 28 29 2 3 0 0 0 29 48 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 34 35 2 3 0 0 0 35 47 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 40 41 2 3 0 0 0 41 42 1 0 0 0 0 41 46 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	685.46
Volume:	714.897
LogP:	2.98
LogD:	3.32
LogS:	-4.086
# Rotatable Bonds:	27
TPSA:	223.26
# H-Bond Aceptor:	14
# H-Bond Donor:	8
# Rings:	0
# Heavy Atoms:	14

MedChem Properties

QED Drug-Likeness Score:	0.083
Synthetic Accessibility Score:	4.336
Fsp3:	0.824
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
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:	-6.654
MDCK Permeability:	3.765079964068718e-05
Pgp-inhibitor:	0.087
Pgp-substrate:	0.987
Human Intestinal Absorption (HIA):	0.868
20% Bioavailability (F20%):	0.991
30% Bioavailability (F30%):	0.35

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.044
Plasma Protein Binding (PPB):	56.04454803466797%
Volume Distribution (VD):	0.324
Pgp-substrate:	13.224251747131348%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001
CYP1A2-substrate:	0.007
CYP2C19-inhibitor:	0.029
CYP2C19-substrate:	0.052
CYP2C9-inhibitor:	0.067
CYP2C9-substrate:	0.098
CYP2D6-inhibitor:	0.007
CYP2D6-substrate:	0.03
CYP3A4-inhibitor:	0.057
CYP3A4-substrate:	0.164

ADMET: Excretion

Clearance (CL):	8.275
Half-life (T1/2):	0.905

ADMET: Toxicity

hERG Blockers:	0.001
Human Hepatotoxicity (H-HT):	0.924
Drug-inuced Liver Injury (DILI):	0.212
AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.008
Maximum Recommended Daily Dose:	0.041
Skin Sensitization:	0.178
Carcinogencity:	0.02
Eye Corrosion:	0.003
Eye Irritation:	0.006
Respiratory Toxicity:	0.192

Download Data

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

Natural Product: NPC478715

Natural Product ID:	NPC478715
*Common Name:**	FAXGPCHRFPCXOO-LXTPJMTPSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	FAXGPCHRFPCXOO-LXTPJMTPSA-N
Standard InCHI:	InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
SMILES:	CC(C)C[C@@H]([C@H](CC(=N[C@@H](C)C(=N[C@@H](CC(C)C)[C@H](CC(=O)O)O)O)O)O)N=C([C@H](C(C)C)N=C([C@H](C(C)C)N=C(CC(C)C)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	5478883
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0001813] Peptidomimetics [CHEMONTID:0002010] Hybrid peptides

*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
NPO18818	Nauclea orientalis	Species	Rubiaceae	Eukaryota	Barks	n.a.	n.a.	PMID[11520214]
NPO4041	Guatteria multivenia	Species	Annonaceae	Eukaryota	Roots	n.a.	n.a.	PMID[12088427]
NPO18818	Nauclea orientalis	Species	Rubiaceae	Eukaryota	n.a.	stem	n.a.	PMID[26749820]
NPO40680	Marine cyanobacterium from Guam	Strain	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[29087712]
NPO40742	Cyanobacterium sp.	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[29944370]
NPO18818	Nauclea orientalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18818	Nauclea orientalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18818	Nauclea orientalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4041	Guatteria multivenia	Species	Annonaceae	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
EC50	4
IC50	87
Ki	21
Others	54

Activity Type	# Activity
Cell Line	1
Individual Protein	88
Organism	35
Others	17
SINGLE PROTEIN	25

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	29300.0	nM	PMID[2202828]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	1400.0	nM	PMID[3543358]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	14000.0	nM	PMID[3543358]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	15000.0	nM	PMID[3543358]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	2000.0	nM	PMID[3543358]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	6000.0	nM	PMID[3906126]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	3200.0	nM	PMID[2657067]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	41000.0	nM	PMID[2657067]
NPT609	Individual Protein	Human immunodeficiency virus type 1 protease	Human immunodeficiency virus 1	Ki	=	3100.0	nM	PMID[8057276]
NPT609	Individual Protein	Human immunodeficiency virus type 1 protease	Human immunodeficiency virus 1	Ki	=	1400.0	nM	PMID[1875332]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	Ki	=	0.01	nM	PMID[10669559]
NPT6544	Individual Protein	Renin	Homo sapiens	Ki	=	100.0	nM	PMID[6267277]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	2.0	nM	PMID[10498202]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	92000.0	nM	PMID[2120440]
NPT1569	Individual Protein	Chymotrypsin C	Homo sapiens	IC50	>	100000.0	nM	PMID[2120440]
NPT276	Individual Protein	Angiotensin-converting enzyme	Oryctolagus cuniculus	IC50	>	100000.0	nM	PMID[2120440]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	3200.0	nM	PMID[3298652]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	22000.0	nM	PMID[3882966]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	6000.0	nM	PMID[3531518]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	6000.0	nM	PMID[3531517]
NPT6544	Individual Protein	Renin	Homo sapiens	Ki	=	13000.0	nM	PMID[3906131]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	22000.0	nM	PMID[3906131]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	1300.0	nM	PMID[3906131]
NPT6544	Individual Protein	Renin	Homo sapiens	IC50	=	22000.0	nM	PMID[3275777]
NPT609	Individual Protein	Human immunodeficiency virus type 1 protease	Human immunodeficiency virus 1	Ki	=	16.98	nM	PMID[8021917]
NPT609	Individual Protein	Human immunodeficiency virus type 1 protease	Human immunodeficiency virus 1	Inhibition	=	23.0	%	PMID[15501070]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	2.3	nM	PMID[16797987]
NPT5078	Individual Protein	Cysteine protease	Leishmania donovani	IC50	=	160.0	nM	PMID[15588096]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	0.55	nM	PMID[18417344]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	Ki	=	1100.0	nM	PMID[11430019]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	IC50	=	1300.0	nM	PMID[19339186]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	IC50	=	0.001	ug.mL-1	PMID[18547117]
NPT214	Individual Protein	Cathepsin B	Homo sapiens	IC50	=	4260.0	nM	PMID[19419206]
NPT469	Individual Protein	Cathepsin L	Homo sapiens	IC50	=	800.0	nM	PMID[19419206]
NPT5085	Individual Protein	Cathepsin H	Homo sapiens	IC50	>	100000.0	nM	PMID[19419206]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	>	100000.0	nM	PMID[19419206]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	IC50	=	1500.0	nM	PMID[18588282]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	IC50	=	41.0	nM	PMID[19394228]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	Ki	=	38.0	nM	PMID[19394228]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	Ki	=	50.0	nM	PMID[19394228]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	5.0	nM	PMID[19715320]
NPT6510	Individual Protein	Cathepsin E	Homo sapiens	IC50	=	5.0	nM	PMID[19715320]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	Ratio IC50	=	20.0	n.a.	PMID[19715320]
NPT6510	Individual Protein	Cathepsin E	Homo sapiens	Ratio IC50	=	20.0	n.a.	PMID[19715320]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	5000.0	nM	PMID[19715320]
NPT6510	Individual Protein	Cathepsin E	Homo sapiens	IC50	=	5000.0	nM	PMID[19715320]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	Ratio IC50	=	29000.0	n.a.	PMID[19715320]
NPT6510	Individual Protein	Cathepsin E	Homo sapiens	Ratio IC50	=	29000.0	n.a.	PMID[19715320]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	Ratio IC50	=	1000.0	n.a.	PMID[19715320]
NPT6510	Individual Protein	Cathepsin E	Homo sapiens	Ratio IC50	=	1000.0	n.a.	PMID[19715320]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	0.173	nM	PMID[19715320]
NPT6515	Individual Protein	ADAM9	Homo sapiens	IC50	=	56.3	nM	PMID[19715320]
NPT6510	Individual Protein	Cathepsin E	Homo sapiens	IC50	=	0.181	nM	PMID[19715320]
NPT6510	Individual Protein	Cathepsin E	Homo sapiens	IC50	=	0.446	nM	PMID[23181502]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	0.693	nM	PMID[23181502]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	0.0016	ug.mL-1	DOI[10.1007/s00044-012-0397-z]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	Ki	=	36.0	nM	PMID[23911197]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	Ki	=	52.0	nM	PMID[23911197]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	Ki	=	51.0	nM	PMID[23911197]
NPT6510	Individual Protein	Cathepsin E	Homo sapiens	IC50	<	7.5	nM	PMID[25086681]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	<	1.0	nM	PMID[25086681]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	Inhibition	=	74.0	%	PMID[25042102]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	Inhibition	=	56.0	%	PMID[25042102]
NPT609	Individual Protein	Human immunodeficiency virus type 1 protease	Human immunodeficiency virus 1	Ki	=	230.0	nM	PMID[25062388]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	Ki	=	94.0	nM	PMID[25062388]
NPT6510	Individual Protein	Cathepsin E	Homo sapiens	IC50	=	0.08	nM	PMID[27211244]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	0.35	nM	PMID[27211244]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	0.35	nM	PMID[29087712]
NPT6510	Individual Protein	Cathepsin E	Homo sapiens	IC50	=	0.3	nM	PMID[29087712]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	100.0	nM	PMID[29087712]
NPT6510	Individual Protein	Cathepsin E	Homo sapiens	IC50	=	100.0	nM	PMID[29087712]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	1000.0	nM	PMID[29087712]
NPT6510	Individual Protein	Cathepsin E	Homo sapiens	IC50	=	1000.0	nM	PMID[29087712]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	0.1	nM	PMID[29087712]
NPT6510	Individual Protein	Cathepsin E	Homo sapiens	IC50	=	0.1	nM	PMID[29087712]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	Inhibition	=	50.0	%	PMID[29087712]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	Activity	=	34.0	%	PMID[29087712]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	Activity	=	36.0	%	PMID[29087712]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	48.0	%	PMID[29087712]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	0.05	nM	PMID[29944370]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	=	0.49	nM	PMID[32003991]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	IC50	<	1.0	nM	PMID[33271453]
NPT1547	Individual Protein	Cathepsin D	Homo sapiens	Inhibition	=	98.7	%	PMID[33271453]
NPT25086	SINGLE PROTEIN	Cathepsin D	Bos taurus	Ki	=	0.5	nM	PMID[3783611]
NPT15483	SINGLE PROTEIN	Renin	Rattus norvegicus	IC50	=	8300.0	nM	PMID[3543358]
NPT15483	SINGLE PROTEIN	Renin	Rattus norvegicus	IC50	=	1000.0	nM	PMID[3543358]
NPT2	Others	Unspecified		IC50	=	31.0	nM	PMID[10354412]
NPT15484	SINGLE PROTEIN	Pepsin A	Sus scrofa	IC50	=	10.0	nM	PMID[3906126]
NPT25086	SINGLE PROTEIN	Cathepsin D	Bos taurus	IC50	=	28.0	nM	PMID[3906126]
NPT15486	SINGLE PROTEIN	Pepsin A	Homo sapiens	IC50	=	59.0	nM	PMID[9632367]
NPT25086	SINGLE PROTEIN	Cathepsin D	Bos taurus	IC50	=	10.0	nM	PMID[2120440]
NPT15484	SINGLE PROTEIN	Pepsin A	Sus scrofa	IC50	=	18.0	nM	PMID[2120440]
NPT15484	SINGLE PROTEIN	Pepsin A	Sus scrofa	Ki	=	0.056	nM	PMID[3882966]
NPT2	Others	Unspecified		Ki	=	0.15	nM	PMID[3882966]
NPT15484	SINGLE PROTEIN	Pepsin A	Sus scrofa	IC50	=	7.0	nM	PMID[2067002]
NPT15484	SINGLE PROTEIN	Pepsin A	Sus scrofa	Ki	=	0.000000046	nM	PMID[2067002]
NPT15484	SINGLE PROTEIN	Pepsin A	Sus scrofa	IC50	=	10.0	nM	PMID[3531518]
NPT25086	SINGLE PROTEIN	Cathepsin D	Bos taurus	IC50	=	28.0	nM	PMID[3531518]
NPT15484	SINGLE PROTEIN	Pepsin A	Sus scrofa	IC50	=	10.0	nM	PMID[3531517]
NPT25086	SINGLE PROTEIN	Cathepsin D	Bos taurus	IC50	=	28.0	nM	PMID[3531517]
NPT15483	SINGLE PROTEIN	Renin	Rattus norvegicus	IC50	=	13000.0	nM	PMID[3275777]
NPT15489	SINGLE PROTEIN	Human T-cell leukemia virus type I protease	Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)	Inhibition	=	17.0	%	PMID[15501070]
NPT15489	SINGLE PROTEIN	Human T-cell leukemia virus type I protease	Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)	Inhibition	=	15.0	%	PMID[15501070]
NPT15489	SINGLE PROTEIN	Human T-cell leukemia virus type I protease	Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)	Ki	=	14600.0	nM	PMID[15501070]
NPT15489	SINGLE PROTEIN	Human T-cell leukemia virus type I protease	Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)	Ki	=	36500.0	nM	PMID[15501070]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	91.91	%	PMID[15887974]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	14000.0	nM	PMID[17088482]
NPT27	Others	Unspecified		Inhibition	=	91.91	%	PMID[17321641]
NPT6642	Individual Protein	Plasmepsin 2	Plasmodium falciparum	IC50	=	0.68	nM	PMID[18417344]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Inhibition	=	92.94	%	PMID[18314337]
NPT2	Others	Unspecified		IC50	=	0.006	ug.mL-1	PMID[11520214]
NPT2	Others	Unspecified		IC50	=	16.0	nM	PMID[11678651]
NPT2	Others	Unspecified		IC50	=	310.0	nM	PMID[11678651]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	=	93.77	%	PMID[19036479]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	69000.0	nM	PMID[11430019]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	150000.0	nM	PMID[11430019]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	51800.0	nM	PMID[11430019]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Inhibition	=	92.94	%	PMID[18835067]
NPT2	Others	Unspecified		IC50	=	0.0015	ug.mL-1	PMID[12141856]
NPT2	Others	Unspecified		IC50	=	0.006	ug.mL-1	PMID[12088427]
NPT2	Others	Unspecified		IC50	=	3.0	nM	PMID[18662038]
NPT20	Organism	Candida albicans	Candida albicans	Activity	>	100.0	10'3CFU/ml	PMID[20184325]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	56.8	10'3CFU/ml	PMID[20184325]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	51.0	10'3CFU/ml	PMID[20184325]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	32.4	10'3CFU/ml	PMID[20184325]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	28.0	10'3CFU/ml	PMID[20184325]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	9.4	10'3CFU/ml	PMID[20184325]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	5.0	10'3CFU/ml	PMID[20184325]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	0.0	10'3CFU/ml	PMID[20184325]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	58.4	10'3CFU/ml	PMID[20184325]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	52.0	10'3CFU/ml	PMID[20184325]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	37.2	10'3CFU/ml	PMID[20184325]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	30.0	10'3CFU/ml	PMID[20184325]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	19.8	10'3CFU/ml	PMID[20184325]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	3.8	10'3CFU/ml	PMID[20184325]
NPT6642	Individual Protein	Plasmepsin 2	Plasmodium falciparum	Inhibition	=	97.8	%	PMID[20438064]
NPT6642	Individual Protein	Plasmepsin 2	Plasmodium falciparum	Activity	=	85.2	%	PMID[20438064]
NPT6642	Individual Protein	Plasmepsin 2	Plasmodium falciparum	Inhibition	=	82.8	%	PMID[20438064]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Inhibition	=	95.45	%	PMID[21334900]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	39200.0	nM	PMID[18443109]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	29360.0	nM	PMID[18443109]
NPT15495	SINGLE PROTEIN	Candidapepsin-2	Candida albicans	IC50	=	90.0	nM	PMID[23123016]
NPT2	Others	Unspecified		ID50	=	2.0	ug ml-1	PMID[379333]
NPT2	Others	Unspecified		ID50	=	0.0052	ug ml-1	PMID[379333]
NPT2	Others	Unspecified		IC50	=	0.1	nM	PMID[25086681]
NPT2	Others	Unspecified		Ratio Ki	=	2.5	n.a.	PMID[25062388]
NPT2	Others	Unspecified		Ratio IC50	=	4.4	n.a.	PMID[27211244]
NPT2	Others	Unspecified		Ratio IC50	=	1.1	n.a.	PMID[29087712]
NPT15508	SINGLE PROTEIN	Plasmepsin 4	Plasmodium falciparum	IC50	=	0.3	nM	PMID[29636223]
NPT6642	Individual Protein	Plasmepsin 2	Plasmodium falciparum	IC50	=	0.42	nM	PMID[29636223]
NPT15509	SINGLE PROTEIN	Plasmepsin 1	Plasmodium falciparum	IC50	=	0.9	nM	PMID[29636223]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	49.0	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	~	776.25	nM	PMID[32353859]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	13.53	%	DOI[10.6019/CHEMBL4495564]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	9.112	%	DOI[10.6019/CHEMBL4495564]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.02	%	DOI[10.6019/CHEMBL4495565]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.04	%	DOI[10.6019/CHEMBL4495565]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT2	Others	Unspecified		IC50	=	22.0	nM	PMID[32623209]
NPT2	Others	Unspecified		Inhibition	=	100.0	%	PMID[32623209]

☑ 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 NPC478715 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	120
0.1-0.2	3821
0.2-0.3	21236
0.3-0.4	13127
0.4-0.5	3687
0.5-0.6	532
0.6-0.7	109
0.7-0.8	41
0.8-0.85	17
0.85-0.9	2
0.9-0.95	0
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID

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 NPC478715 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	76
0.1-0.2	2359
0.2-0.3	4517
0.3-0.4	1564
0.4-0.5	467
0.5-0.6	137
0.6-0.7	27
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage

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