NPASS Compound

Structure

CID314451 OpenBabel06191716122D 58 60 0 0 1 0 0 0 0 0999 V2000 -0.8518 -4.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 2.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6457 -4.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -1.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 -3.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -2.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -2.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4073 0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -1.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2380 -1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 -2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1737 -0.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2733 -2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7386 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -4.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 1.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7387 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0677 1.7307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3911 -3.2036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8518 -0.4918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4073 -2.9508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0990 -2.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 1.2313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9991 1.4145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3036 -1.4211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7037 -4.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -2.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 -1.4754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7037 0.9836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8518 1.4754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7037 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5555 0.4918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2393 -0.4396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5555 -3.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7037 -2.9508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5555 1.4754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -3.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4909 2.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -5.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 -3.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 2.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 -3.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -0.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4096 -3.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4073 -1.9672 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 -1.3536 -1.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 -4.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 -0.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 1.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 7 28 1 0 0 0 0 9 43 1 0 0 0 0 10 43 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 25 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 44 2 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 21 31 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 42 1 0 0 0 0 24 3 1 6 0 0 0 24 30 1 0 0 0 0 25 4 1 6 0 0 0 25 52 1 0 0 0 0 26 5 1 1 0 0 0 26 37 1 0 0 0 0 26 54 1 0 0 0 0 27 6 1 1 0 0 0 27 40 1 0 0 0 0 27 53 1 0 0 0 0 28 45 2 0 0 0 0 28 55 1 0 0 0 0 29 17 1 6 0 0 0 29 38 1 0 0 0 0 30 46 1 6 0 0 0 31 39 1 0 0 0 0 31 55 1 6 0 0 0 32 47 2 0 0 0 0 32 56 1 0 0 0 0 33 48 2 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 34 57 1 6 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 43 1 1 0 0 0 36 41 1 0 0 0 0 36 49 1 6 0 0 0 37 57 1 6 0 0 0 38 39 1 0 0 0 0 38 58 1 6 0 0 0 39 51 1 1 0 0 0 40 42 1 6 0 0 0 40 56 1 0 0 0 0 41 54 1 0 0 0 0 41 58 1 1 0 0 0 42 8 1 1 0 0 0 42 50 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	827.47
Volume:	836.35
LogP:	2.347
LogD:	2.343
LogS:	-4.423
# Rotatable Bonds:	14
TPSA:	206.05
# H-Bond Aceptor:	16
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	16

MedChem Properties

QED Drug-Likeness Score:	0.147
Synthetic Accessibility Score:	6.423
Fsp3:	0.81
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
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:	-4.915
MDCK Permeability:	0.00024242758809123188
Pgp-inhibitor:	0.999
Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.017
20% Bioavailability (F20%):	0.0
30% Bioavailability (F30%):	0.096

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.014
Plasma Protein Binding (PPB):	30.42974090576172%
Volume Distribution (VD):	0.989
Pgp-substrate:	15.855767250061035%

ADMET: Metabolism

CYP1A2-inhibitor:	0.002
CYP1A2-substrate:	0.048
CYP2C19-inhibitor:	0.014
CYP2C19-substrate:	0.438
CYP2C9-inhibitor:	0.039
CYP2C9-substrate:	0.022
CYP2D6-inhibitor:	0.037
CYP2D6-substrate:	0.09
CYP3A4-inhibitor:	0.535
CYP3A4-substrate:	0.618

ADMET: Excretion

Clearance (CL):	1.56
Half-life (T1/2):	0.597

ADMET: Toxicity

hERG Blockers:	0.322
Human Hepatotoxicity (H-HT):	0.556
Drug-inuced Liver Injury (DILI):	0.948
AMES Toxicity:	0.232
Rat Oral Acute Toxicity:	0.073
Maximum Recommended Daily Dose:	0.01
Skin Sensitization:	0.94
Carcinogencity:	0.226
Eye Corrosion:	0.003
Eye Irritation:	0.009
Respiratory Toxicity:	0.115

Download Data

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

Natural Product: NPC314451

Natural Product ID:	NPC314451
*Common Name:**	Josamycin
IUPAC Name:	[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
Synonyms:	EN-141; Josamycin; Josamycin Propionate
Standard InCHIKey:	XJSFLOJWULLJQS-NGVXBBESSA-N
Standard InCHI:	InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
SMILES:	CC(C)CC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1N(C)C)O)O[C@H]1[C@@H](CC=O)C[C@@H](C)[C@H](/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]([C@@H]1OC)OC(=O)C)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL224436
PubChem CID:	5282165
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates [CHEMONTID:0003305] Aminosaccharides [CHEMONTID:0000282] Aminoglycosides

*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
NPO40270	Penicillium fuscum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28326781]
NPO40905	Penicillium camembertii	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28326781]
NPO40267	Penicillium clavigerum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28326781]

☑ 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	1
MIC	50
Others	44

Activity Type	# Activity
NON-MOLECULAR	7
Organism	76
Others	9
PROTEIN NUCLEIC-ACID COMPLEX	112
SINGLE PROTEIN	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	512.0	ug.mL-1	PMID[564940]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32.0	ug.mL-1	PMID[564940]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[564940]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC50	>	2.0	ug.mL-1	PMID[564942]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC90	>	2.0	ug.mL-1	PMID[564942]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	Activity	=	87.2	%	PMID[564942]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	Activity	>=	4.0	ug ml-1	PMID[564942]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	Activity	<=	1.0	ug ml-1	PMID[564942]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	>	2.0	ug.mL-1	PMID[564942]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	<=	0.5	ug.mL-1	PMID[564942]
NPT4208	Organism	Chlamydia trachomatis	Chlamydia trachomatis	MIC	=	0.2	ug.mL-1	PMID[564943]
NPT4208	Organism	Chlamydia trachomatis	Chlamydia trachomatis	MIC	=	0.05	ug.mL-1	PMID[564943]
NPT4800	Organism	Chlamydophila psittaci 6BC	Chlamydophila psittaci 6BC	MIC	=	0.05	ug.mL-1	PMID[564943]
NPT4800	Organism	Chlamydophila psittaci 6BC	Chlamydophila psittaci 6BC	MIC	>=	10.0	ug.mL-1	PMID[564943]
NPT4800	Organism	Chlamydophila psittaci 6BC	Chlamydophila psittaci 6BC	MIC	>	10.0	ug.mL-1	PMID[564943]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC50	=	0.0313	ug.mL-1	PMID[564944]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC50	=	8.0	ug.mL-1	PMID[564944]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC50	=	64.0	ug.mL-1	PMID[564944]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC90	=	0.0625	ug.mL-1	PMID[564944]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC90	=	16.0	ug.mL-1	PMID[564944]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC90	>	64.0	ug.mL-1	PMID[564944]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC	=	0.0156	ug.mL-1	PMID[564944]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC	=	0.0625	ug.mL-1	PMID[564944]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC	>=	64.0	ug.mL-1	PMID[564944]
NPT1101	Organism	Staphylococcus aureus subsp. aureus RN4220	Staphylococcus aureus subsp. aureus RN4220	MIC	>	2000.0	ug.mL-1	PMID[564945]
NPT1101	Organism	Staphylococcus aureus subsp. aureus RN4220	Staphylococcus aureus subsp. aureus RN4220	MIC	=	1.0	ug.mL-1	PMID[564945]
NPT1101	Organism	Staphylococcus aureus subsp. aureus RN4220	Staphylococcus aureus subsp. aureus RN4220	MIC	=	64.0	ug.mL-1	PMID[564945]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8.0	ug.mL-1	PMID[564948]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	16.0	ug.mL-1	PMID[564948]
NPT1101	Organism	Staphylococcus aureus subsp. aureus RN4220	Staphylococcus aureus subsp. aureus RN4220	MIC	=	1.0	ug.mL-1	PMID[564948]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	1.0	ug.mL-1	PMID[564948]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	0.25	ug.mL-1	PMID[564948]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC	<=	0.007	ug.mL-1	PMID[564949]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC50	=	2.0	ug.mL-1	PMID[564949]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC90	=	4.0	ug.mL-1	PMID[564949]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC	=	0.01	ug.mL-1	PMID[564950]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC	=	0.1	ug.mL-1	PMID[564950]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC50	=	32.0	ug.mL-1	PMID[564950]
NPT1350	Organism	Mycoplasma pneumoniae	Mycoplasma pneumoniae	MIC90	=	64.0	ug.mL-1	PMID[564950]
NPT2758	Organism	Streptomyces alboniger	Streptomyces alboniger	IZ	=	14.0	mm	PMID[564952]
NPT2758	Organism	Streptomyces alboniger	Streptomyces alboniger	IZ	=	15.0	mm	PMID[564952]
NPT2759	Organism	Streptomyces acidiscabies	Streptomyces acidiscabies	IZ	=	10.0	mm	PMID[564952]
NPT2759	Organism	Streptomyces acidiscabies	Streptomyces acidiscabies	IZ	=	13.0	mm	PMID[564952]
NPT2759	Organism	Streptomyces acidiscabies	Streptomyces acidiscabies	IZ	=	17.0	mm	PMID[564952]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	11.0	mm	PMID[564952]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	15.0	mm	PMID[564952]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	21.0	mm	PMID[564952]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	29.0	mm	PMID[564952]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	17.0	mm	PMID[564952]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	2.0	ug.mL-1	PMID[564953]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	32.0	ug.mL-1	PMID[564953]
NPT1277	Organism	Staphylococcus epidermidis ATCC 12228	Staphylococcus epidermidis ATCC 12228	MIC	=	1.0	ug.mL-1	PMID[564953]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32.0	ug.mL-1	PMID[564953]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[564953]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[564953]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	32.0	ug.mL-1	PMID[564953]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	5.0	n.a.	PMID[564954]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	20.0	%	PMID[564954]
NPT2	Others	Unspecified		Hepatotoxicity (acute)	=	9.0	n.a.	PMID[564954]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[564954]
NPT2	Others	Unspecified		Hepatotoxicity (cytolytic)	=	6.0	n.a.	PMID[564954]
NPT2	Others	Unspecified		Hepatotoxicity (choleostasis)	=	5.0	n.a.	PMID[564954]
NPT2	Others	Unspecified		Hepatotoxicity (severe hepatitis)	=	0.0	n.a.	PMID[564954]
NPT2	Others	Unspecified		Hepatotoxicity (chronic liver disease)	=	0.0	n.a.	PMID[564954]
NPT2	Others	Unspecified		Hepatotoxicity (cirrhosis)	=	0.0	n.a.	PMID[564954]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[564954]
NPT2	Others	Unspecified		Hepatotoxicity (association with vascular disease)	=	0.0	n.a.	PMID[564954]
NPT2	Others	Unspecified		Hepatotoxicity (steatosis)	=	0.0	n.a.	PMID[564954]
NPT2	Others	Unspecified		Hepatotoxicity (malignant tumour)	=	0.0	n.a.	PMID[564954]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[564954]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.6	ug.mL-1	PMID[564955]
NPT3145	Organism	Bacillus subtilis subsp. spizizenii ATCC 6633	Bacillus subtilis subsp. spizizenii ATCC 6633	MIC	=	0.4	ug.mL-1	PMID[564955]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	25.0	ug.mL-1	PMID[564955]
NPT25608	PROTEIN NUCLEIC-ACID COMPLEX	Bacterial 70S ribosome	Bacteria	IC50	=	1200.0	nM	PMID[564955]
NPT25608	PROTEIN NUCLEIC-ACID COMPLEX	Bacterial 70S ribosome	Bacteria	pK50	=	5.9	n.a.	PMID[564955]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	0.08039	n.a.	PMID[564957]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	8.86	%	PMID[564958]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.05	%	PMID[564959]

☑ 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 NPC314451 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	117
0.1-0.2	713
0.2-0.3	3189
0.3-0.4	11386
0.4-0.5	17070
0.5-0.6	8361
0.6-0.7	1765
0.7-0.8	73
0.8-0.85	13
0.85-0.9	4
0.9-0.95	1
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC314512
1.0	High Similarity	NPC313342
1.0	High Similarity	NPC313333
0.9658	High Similarity	NPC314282
0.9076	High Similarity	NPC314629
0.9024	High Similarity	NPC316401
0.9016	High Similarity	NPC315387
0.9016	High Similarity	NPC316205
0.8729	High Similarity	NPC6531
0.8644	High Similarity	NPC30196
0.8607	High Similarity	NPC316133
0.8607	High Similarity	NPC318445
0.843	Intermediate Similarity	NPC67917
0.843	Intermediate Similarity	NPC477515
0.843	Intermediate Similarity	NPC313802
0.843	Intermediate Similarity	NPC314268
0.839	Intermediate Similarity	NPC1111
0.839	Intermediate Similarity	NPC261750
0.8235	Intermediate Similarity	NPC60432
0.816	Intermediate Similarity	NPC315783
0.8087	Intermediate Similarity	NPC227622
0.7667	Intermediate Similarity	NPC137453
0.7556	Intermediate Similarity	NPC99864
0.75	Intermediate Similarity	NPC469869
0.7481	Intermediate Similarity	NPC120420
0.7458	Intermediate Similarity	NPC469871
0.7458	Intermediate Similarity	NPC469870
0.7442	Intermediate Similarity	NPC475383
0.7442	Intermediate Similarity	NPC156379
0.7402	Intermediate Similarity	NPC475642
0.7398	Intermediate Similarity	NPC313668
0.7398	Intermediate Similarity	NPC315836
0.7328	Intermediate Similarity	NPC472198
0.7308	Intermediate Similarity	NPC183353
0.7308	Intermediate Similarity	NPC469812
0.7308	Intermediate Similarity	NPC473228
0.7308	Intermediate Similarity	NPC470829
0.7308	Intermediate Similarity	NPC170880
0.7304	Intermediate Similarity	NPC472197
0.7304	Intermediate Similarity	NPC472199
0.7287	Intermediate Similarity	NPC241050
0.7227	Intermediate Similarity	NPC308567
0.7227	Intermediate Similarity	NPC83895
0.7227	Intermediate Similarity	NPC261377
0.7227	Intermediate Similarity	NPC187761
0.7227	Intermediate Similarity	NPC255592
0.7217	Intermediate Similarity	NPC313670
0.7203	Intermediate Similarity	NPC165332
0.7203	Intermediate Similarity	NPC195645
0.7203	Intermediate Similarity	NPC180722
0.7153	Intermediate Similarity	NPC314361
0.7143	Intermediate Similarity	NPC29501
0.7143	Intermediate Similarity	NPC40812
0.7111	Intermediate Similarity	NPC329919
0.7111	Intermediate Similarity	NPC477793
0.7101	Intermediate Similarity	NPC78189
0.7099	Intermediate Similarity	NPC314482
0.7094	Intermediate Similarity	NPC478036
0.7094	Intermediate Similarity	NPC478037
0.7077	Intermediate Similarity	NPC13710
0.7045	Intermediate Similarity	NPC23963
0.704	Intermediate Similarity	NPC473807
0.704	Intermediate Similarity	NPC193765
0.7034	Intermediate Similarity	NPC5418
0.7016	Intermediate Similarity	NPC476738
0.7016	Intermediate Similarity	NPC478038
0.7016	Intermediate Similarity	NPC476740
0.7016	Intermediate Similarity	NPC201128
0.7015	Intermediate Similarity	NPC469494
0.7008	Intermediate Similarity	NPC21713
0.7008	Intermediate Similarity	NPC475608
0.7	Intermediate Similarity	NPC145899
0.7	Intermediate Similarity	NPC472430
0.6992	Remote Similarity	NPC309398
0.6957	Remote Similarity	NPC86005
0.6957	Remote Similarity	NPC477959
0.6953	Remote Similarity	NPC174836
0.6949	Remote Similarity	NPC320089
0.6947	Remote Similarity	NPC475309
0.6929	Remote Similarity	NPC75318
0.6929	Remote Similarity	NPC472428
0.6911	Remote Similarity	NPC477198
0.6911	Remote Similarity	NPC313569
0.6905	Remote Similarity	NPC475150
0.6901	Remote Similarity	NPC243680
0.6901	Remote Similarity	NPC200788
0.6891	Remote Similarity	NPC71589
0.688	Remote Similarity	NPC475918
0.6875	Remote Similarity	NPC297945
0.6875	Remote Similarity	NPC126897
0.6857	Remote Similarity	NPC76999
0.6855	Remote Similarity	NPC473816
0.6855	Remote Similarity	NPC475367
0.6855	Remote Similarity	NPC474581
0.6846	Remote Similarity	NPC181145
0.6842	Remote Similarity	NPC48692
0.6831	Remote Similarity	NPC230889
0.6822	Remote Similarity	NPC469865
0.6821	Remote Similarity	NPC187497
0.6821	Remote Similarity	NPC475599
0.6821	Remote Similarity	NPC113620
0.6821	Remote Similarity	NPC100612
0.6821	Remote Similarity	NPC174336
0.6818	Remote Similarity	NPC201889
0.6818	Remote Similarity	NPC106791
0.6806	Remote Similarity	NPC82931
0.6806	Remote Similarity	NPC172365
0.6806	Remote Similarity	NPC210729
0.6803	Remote Similarity	NPC316249
0.68	Remote Similarity	NPC231271
0.68	Remote Similarity	NPC470519
0.6797	Remote Similarity	NPC46407
0.6797	Remote Similarity	NPC83005
0.6791	Remote Similarity	NPC469515
0.6786	Remote Similarity	NPC73829
0.6786	Remote Similarity	NPC119794
0.6781	Remote Similarity	NPC475892
0.6777	Remote Similarity	NPC45313
0.6777	Remote Similarity	NPC197294
0.6777	Remote Similarity	NPC183449
0.6777	Remote Similarity	NPC8098
0.6774	Remote Similarity	NPC473596
0.6772	Remote Similarity	NPC475960
0.6769	Remote Similarity	NPC75167
0.6769	Remote Similarity	NPC311592
0.6755	Remote Similarity	NPC475527
0.6755	Remote Similarity	NPC265699
0.6754	Remote Similarity	NPC156089
0.6754	Remote Similarity	NPC473500
0.6754	Remote Similarity	NPC470313
0.6754	Remote Similarity	NPC38295
0.6752	Remote Similarity	NPC137368
0.675	Remote Similarity	NPC156782
0.675	Remote Similarity	NPC157353
0.675	Remote Similarity	NPC54961
0.675	Remote Similarity	NPC158445
0.675	Remote Similarity	NPC282088
0.6748	Remote Similarity	NPC324667
0.6746	Remote Similarity	NPC315070
0.6741	Remote Similarity	NPC275343
0.6723	Remote Similarity	NPC470379
0.6723	Remote Similarity	NPC470373
0.6721	Remote Similarity	NPC472290
0.6719	Remote Similarity	NPC133625
0.6716	Remote Similarity	NPC477140
0.6716	Remote Similarity	NPC477143
0.6714	Remote Similarity	NPC475472
0.6712	Remote Similarity	NPC475152
0.6712	Remote Similarity	NPC475584
0.6712	Remote Similarity	NPC475394
0.6694	Remote Similarity	NPC475655
0.6694	Remote Similarity	NPC36954
0.6694	Remote Similarity	NPC476611
0.6694	Remote Similarity	NPC475157
0.6694	Remote Similarity	NPC471637
0.6694	Remote Similarity	NPC57586
0.6694	Remote Similarity	NPC154132
0.6694	Remote Similarity	NPC154127
0.6694	Remote Similarity	NPC2313
0.6692	Remote Similarity	NPC234522
0.669	Remote Similarity	NPC235772
0.669	Remote Similarity	NPC280941
0.6667	Remote Similarity	NPC242840
0.6667	Remote Similarity	NPC75417
0.6667	Remote Similarity	NPC472195
0.6667	Remote Similarity	NPC203627
0.6667	Remote Similarity	NPC204556
0.6667	Remote Similarity	NPC472196
0.6667	Remote Similarity	NPC74035
0.6667	Remote Similarity	NPC31193
0.6667	Remote Similarity	NPC470104
0.6667	Remote Similarity	NPC238090
0.6642	Remote Similarity	NPC204639
0.664	Remote Similarity	NPC195510
0.664	Remote Similarity	NPC13171
0.664	Remote Similarity	NPC223834
0.6639	Remote Similarity	NPC209047
0.6639	Remote Similarity	NPC74672
0.6639	Remote Similarity	NPC139782
0.6639	Remote Similarity	NPC54731
0.6639	Remote Similarity	NPC242503
0.6639	Remote Similarity	NPC43074
0.662	Remote Similarity	NPC477072
0.6618	Remote Similarity	NPC473231
0.6618	Remote Similarity	NPC273185
0.6617	Remote Similarity	NPC23046
0.6615	Remote Similarity	NPC316984
0.6615	Remote Similarity	NPC30911
0.6614	Remote Similarity	NPC472751
0.6614	Remote Similarity	NPC472749
0.6612	Remote Similarity	NPC70323
0.6612	Remote Similarity	NPC17290
0.6612	Remote Similarity	NPC256570
0.6612	Remote Similarity	NPC23454
0.6612	Remote Similarity	NPC35269
0.6612	Remote Similarity	NPC192066
0.6612	Remote Similarity	NPC262312
0.6612	Remote Similarity	NPC159698
0.6612	Remote Similarity	NPC3568
0.6596	Remote Similarity	NPC139585

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 NPC314451 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	108
0.1-0.2	574
0.2-0.3	2908
0.3-0.4	3440
0.4-0.5	1624
0.5-0.6	394
0.6-0.7	56
0.7-0.8	23
0.8-0.85	14
0.85-0.9	0
0.9-0.95	3
0.95-1	6

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8342	Approved
1.0	High Similarity	NPD8299	Approved
1.0	High Similarity	NPD8341	Approved
1.0	High Similarity	NPD8340	Approved
0.9741	High Similarity	NPD8451	Approved
0.9658	High Similarity	NPD8448	Approved
0.9417	High Similarity	NPD8390	Approved
0.9417	High Similarity	NPD8391	Approved
0.9417	High Similarity	NPD8392	Approved
0.8655	High Similarity	NPD7641	Discontinued
0.8607	High Similarity	NPD7642	Approved
0.8417	Intermediate Similarity	NPD8137	Clinical (unspecified phase)
0.8174	Intermediate Similarity	NPD8275	Approved
0.8174	Intermediate Similarity	NPD8276	Approved
0.816	Intermediate Similarity	NPD7829	Approved
0.816	Intermediate Similarity	NPD7830	Approved
0.8145	Intermediate Similarity	NPD8274	Clinical (unspecified phase)
0.8087	Intermediate Similarity	NPD8085	Approved
0.8087	Intermediate Similarity	NPD8083	Approved
0.8087	Intermediate Similarity	NPD8084	Approved
0.8087	Intermediate Similarity	NPD8138	Approved
0.8087	Intermediate Similarity	NPD8139	Approved
0.8087	Intermediate Similarity	NPD8086	Approved
0.8087	Intermediate Similarity	NPD8082	Approved
0.808	Intermediate Similarity	NPD8080	Discontinued
0.8034	Intermediate Similarity	NPD8393	Approved
0.8	Intermediate Similarity	NPD8444	Approved
0.7949	Intermediate Similarity	NPD8081	Approved
0.7667	Intermediate Similarity	NPD8140	Approved
0.7667	Intermediate Similarity	NPD8307	Discontinued
0.763	Intermediate Similarity	NPD8387	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD8415	Approved
0.7541	Intermediate Similarity	NPD8305	Approved
0.7541	Intermediate Similarity	NPD8306	Approved
0.7481	Intermediate Similarity	NPD8273	Phase 1
0.748	Intermediate Similarity	NPD8087	Discontinued
0.7333	Intermediate Similarity	NPD8300	Approved
0.7333	Intermediate Similarity	NPD8301	Approved
0.7308	Intermediate Similarity	NPD8517	Approved
0.7308	Intermediate Similarity	NPD8515	Approved
0.7308	Intermediate Similarity	NPD8513	Phase 3
0.7308	Intermediate Similarity	NPD8516	Approved
0.7304	Intermediate Similarity	NPD7983	Approved
0.7293	Intermediate Similarity	NPD8074	Phase 3
0.7203	Intermediate Similarity	NPD7839	Suspended
0.7111	Intermediate Similarity	NPD8337	Approved
0.7111	Intermediate Similarity	NPD8336	Approved
0.7099	Intermediate Similarity	NPD8346	Approved
0.7099	Intermediate Similarity	NPD8345	Approved
0.7099	Intermediate Similarity	NPD8347	Approved
0.6993	Remote Similarity	NPD8384	Approved
0.6942	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD8338	Approved
0.6875	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD6421	Discontinued
0.6667	Remote Similarity	NPD5779	Approved
0.6667	Remote Similarity	NPD5778	Approved
0.6667	Remote Similarity	NPD6921	Approved
0.6639	Remote Similarity	NPD8522	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD2204	Approved
0.6533	Remote Similarity	NPD2575	Approved
0.6449	Remote Similarity	NPD7122	Discontinued
0.6439	Remote Similarity	NPD6430	Approved
0.6439	Remote Similarity	NPD6429	Approved
0.6423	Remote Similarity	NPD8269	Approved
0.6423	Remote Similarity	NPD8266	Approved
0.6423	Remote Similarity	NPD8268	Approved
0.6423	Remote Similarity	NPD8267	Approved
0.641	Remote Similarity	NPD8414	Discontinued
0.6385	Remote Similarity	NPD6686	Approved
0.637	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD6698	Approved
0.6364	Remote Similarity	NPD46	Approved
0.6338	Remote Similarity	NPD7319	Approved
0.6331	Remote Similarity	NPD8328	Phase 3
0.6319	Remote Similarity	NPD2613	Approved
0.6301	Remote Similarity	NPD4746	Phase 3
0.6301	Remote Similarity	NPD3087	Approved
0.6301	Remote Similarity	NPD3089	Approved
0.6301	Remote Similarity	NPD3090	Approved
0.6301	Remote Similarity	NPD3616	Approved
0.6301	Remote Similarity	NPD2570	Approved
0.6301	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD4745	Approved
0.6301	Remote Similarity	NPD2573	Approved
0.6301	Remote Similarity	NPD3088	Approved
0.6301	Remote Similarity	NPD2571	Approved
0.6301	Remote Similarity	NPD3615	Approved
0.6301	Remote Similarity	NPD2566	Approved
0.6301	Remote Similarity	NPD2574	Discontinued
0.6301	Remote Similarity	NPD3614	Approved
0.6294	Remote Similarity	NPD6914	Discontinued
0.6281	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6281	Remote Similarity	NPD6101	Approved
0.625	Remote Similarity	NPD7260	Phase 2
0.6241	Remote Similarity	NPD7507	Approved
0.623	Remote Similarity	NPD7838	Discovery
0.6216	Remote Similarity	NPD4685	Phase 3
0.6216	Remote Similarity	NPD4684	Phase 3
0.6216	Remote Similarity	NPD4686	Approved
0.6179	Remote Similarity	NPD6411	Approved
0.6149	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6131	Remote Similarity	NPD7500	Approved
0.612	Remote Similarity	NPD8319	Approved
0.612	Remote Similarity	NPD8320	Phase 1
0.6096	Remote Similarity	NPD6845	Suspended
0.6061	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6	Remote Similarity	NPD1447	Phase 3
0.6	Remote Similarity	NPD1446	Phase 3
0.5984	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.5972	Remote Similarity	NPD7747	Phase 1
0.5972	Remote Similarity	NPD7746	Phase 1
0.597	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.5954	Remote Similarity	NPD1407	Approved
0.5926	Remote Similarity	NPD6371	Approved
0.5915	Remote Similarity	NPD7624	Clinical (unspecified phase)
0.5915	Remote Similarity	NPD7623	Phase 3
0.5912	Remote Similarity	NPD8133	Approved
0.5902	Remote Similarity	NPD5786	Approved
0.5896	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5891	Remote Similarity	NPD2255	Approved
0.5882	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.5878	Remote Similarity	NPD7141	Clinical (unspecified phase)
0.5878	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.5878	Remote Similarity	NPD7139	Approved
0.5878	Remote Similarity	NPD7140	Approved
0.5864	Remote Similarity	NPD8417	Discontinued
0.5852	Remote Similarity	NPD6941	Approved
0.5833	Remote Similarity	NPD2611	Approved
0.5833	Remote Similarity	NPD4806	Approved
0.5833	Remote Similarity	NPD2612	Approved
0.5833	Remote Similarity	NPD4217	Approved
0.5833	Remote Similarity	NPD4216	Approved
0.5833	Remote Similarity	NPD4215	Approved
0.5833	Remote Similarity	NPD4218	Approved
0.5833	Remote Similarity	NPD7345	Approved
0.5833	Remote Similarity	NPD4807	Approved
0.5833	Remote Similarity	NPD2610	Approved
0.5833	Remote Similarity	NPD2608	Approved
0.5833	Remote Similarity	NPD3132	Approved
0.5833	Remote Similarity	NPD2609	Approved
0.5833	Remote Similarity	NPD3131	Approved
0.5828	Remote Similarity	NPD5119	Approved
0.5828	Remote Similarity	NPD5121	Approved
0.5828	Remote Similarity	NPD5120	Approved
0.5822	Remote Similarity	NPD7736	Approved
0.5821	Remote Similarity	NPD6412	Phase 2
0.5814	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.5811	Remote Similarity	NPD3664	Approved
0.5811	Remote Similarity	NPD3662	Phase 3
0.5811	Remote Similarity	NPD3663	Approved
0.5811	Remote Similarity	NPD3661	Approved
0.5811	Remote Similarity	NPD5204	Approved
0.5809	Remote Similarity	NPD6420	Discontinued
0.5805	Remote Similarity	NPD8368	Discontinued
0.5797	Remote Similarity	NPD3731	Phase 3
0.5795	Remote Similarity	NPD8407	Phase 2
0.5794	Remote Similarity	NPD7637	Suspended
0.5782	Remote Similarity	NPD2628	Approved
0.5782	Remote Similarity	NPD2160	Approved
0.5782	Remote Similarity	NPD2627	Approved
0.5782	Remote Similarity	NPD2625	Approved
0.5782	Remote Similarity	NPD2626	Approved
0.5782	Remote Similarity	NPD2159	Approved
0.5772	Remote Similarity	NPD5201	Approved
0.5772	Remote Similarity	NPD5203	Approved
0.5772	Remote Similarity	NPD4620	Approved
0.5772	Remote Similarity	NPD4617	Approved
0.5767	Remote Similarity	NPD7701	Phase 2
0.5766	Remote Similarity	NPD1719	Phase 1
0.5753	Remote Similarity	NPD8293	Discontinued
0.5746	Remote Similarity	NPD7333	Discontinued
0.5735	Remote Similarity	NPD6413	Approved
0.5734	Remote Similarity	NPD6909	Approved
0.5734	Remote Similarity	NPD7503	Approved
0.5734	Remote Similarity	NPD6908	Approved
0.5734	Remote Similarity	NPD8033	Approved
0.5734	Remote Similarity	NPD7739	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD4832	Approved
0.5714	Remote Similarity	NPD4831	Approved
0.5714	Remote Similarity	NPD4830	Approved
0.5704	Remote Similarity	NPD7517	Approved
0.5704	Remote Similarity	NPD7518	Approved
0.5704	Remote Similarity	NPD7519	Approved
0.5702	Remote Similarity	NPD4269	Approved
0.5702	Remote Similarity	NPD4270	Approved
0.5695	Remote Similarity	NPD4619	Approved
0.5695	Remote Similarity	NPD4621	Approved
0.5694	Remote Similarity	NPD6370	Approved
0.5683	Remote Similarity	NPD1376	Discontinued
0.5674	Remote Similarity	NPD7505	Discontinued
0.5667	Remote Similarity	NPD8360	Approved
0.5667	Remote Similarity	NPD8361	Approved
0.5667	Remote Similarity	NPD8449	Approved
0.5664	Remote Similarity	NPD8294	Approved
0.5664	Remote Similarity	NPD8377	Approved
0.5656	Remote Similarity	NPD7154	Phase 3
0.5655	Remote Similarity	NPD4135	Approved
0.5655	Remote Similarity	NPD4136	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