NPASS Natural Product

Natural Product: NPC264014

Natural Product ID:	NPC264014
Common Name:	Clavulanic Acid
IUPAC Name:	(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Synonyms:	BRL-14151; Clavulanate; Clavulanic Acid
Molecular Formula:	C8H9NO5
Standard InCHIKey:	HZZVJAQRINQKSD-PBFISZAISA-N
Standard InCHI:	InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
Canonical SMILES:	OC(=O)[C@@H]1N2[C@H](O/C/1=CCO)CC2=O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	BGC0000841;BGC0000844;BGC0000845 ;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO22109	Streptomyces clavuligerus	Species	Streptomycetaceae	Bacteria	PMID[18450406]
NPO28429	Streptomyces jumonjinensis	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO22810	Streptomyces	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO32312	Streptomyces daufpe 3060	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO22109	Streptomyces clavuligerus	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO6963	Streptomyces katsurahamanus	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO22109.1	Streptomyces clavuligerus (nrrl3585 atcc27064)	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO22109.5	Streptomyces clavuligerus dsm 738	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*

Biological Activity

Activity Type	# Activity
IC50	106
Ki	23
MIC	58
Others	43

Activity Type	# Activity
Individual Protein	84
Organism	77
Others	69

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT279	Individual Protein	Leukocyte elastase	Homo sapiens	IC50	<	40000	nM	2391691
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32	ug/ml	6273562
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32	ug/ml	6273562
NPT2	Others	Unspecified		IC50	=	65	nM	15109638
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	>	1000000	nM	15109638
NPT5566	Individual Protein	Beta-lactamase	Citrobacter freundii	IC50	=	3.2	ug/ml	10.1016/S0960-894X(01)80933-1
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	IC50	=	6.3	ug/ml	10.1016/S0960-894X(01)80933-1
NPT655	Individual Protein	Beta-lactamase	Proteus mirabilis	IC50	=	0.013	ug/ml	10.1016/S0960-894X(01)80933-1
NPT5565	Individual Protein	Beta-lactamase type II	Bacteroides fragilis	IC50	=	0.05	ug/ml	10.1016/S0960-894X(01)80933-1
NPT5567	Individual Protein	Beta-lactamase	Klebsiella oxytoca	IC50	=	0.006	ug/ml	10.1016/S0960-894X(01)80933-1
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	IC50	=	0.008	ug/ml	10.1016/S0960-894X(01)80933-1
NPT5568	Individual Protein	Beta-lactamase SHV-1	Escherichia coli	IC50	=	0.004	ug/ml	10.1016/S0960-894X(01)80933-1
NPT5569	Individual Protein	Beta-lactamase BRO-1	Moraxella catarrhalis	IC50	=	0.006	ug/ml	10.1016/S0960-894X(01)80933-1
NPT651	Individual Protein	Beta-lactamase OXA-1	Escherichia coli	IC50	=	0.08	ug/ml	10.1016/S0960-894X(01)80933-1
NPT656	Individual Protein	Beta-lactamase	Staphylococcus aureus	IC50	=	0.005	ug/ml	10.1016/S0960-894X(01)80933-1
NPT650	Individual Protein	Beta-lactamase pse-1	Escherichia coli	IC50	=	15	ug/ml	10.1016/S0960-894X(01)80506-0
NPT651	Individual Protein	Beta-lactamase OXA-1	Escherichia coli	IC50	=	350	ug/ml	10.1016/S0960-894X(01)80506-0
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	IC50	=	29	ug/ml	10.1016/S0960-894X(01)80506-0
NPT653	Individual Protein	Beta-lactamase	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	IC50	=	740000	ug/ml	10.1016/S0960-894X(01)80506-0
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	IC50	=	160000	ug/ml	10.1016/S0960-894X(01)80506-0
NPT655	Individual Protein	Beta-lactamase	Proteus mirabilis	IC50	=	19	ug/ml	10.1016/S0960-894X(01)80506-0
NPT656	Individual Protein	Beta-lactamase	Staphylococcus aureus	IC50	=	30	ug/ml	10.1016/S0960-894X(01)80506-0
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	ID50	=	0.315	nM	10.1016/S0960-894X(00)80358-3
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	ID50	=	0.31	nM	10.1016/S0960-894X(00)80358-3
NPT656	Individual Protein	Beta-lactamase	Staphylococcus aureus	ID50	=	0.38	nM	10.1016/S0960-894X(00)80358-3
NPT5570	Individual Protein	SHV-5 extended spectrum beta-lactamase	Escherichia coli	ID50	=	0.013	nM	10.1016/S0960-894X(00)80358-3
NPT651	Individual Protein	Beta-lactamase OXA-1	Escherichia coli	ID50	=	3.4	nM	10.1016/S0960-894X(00)80358-3
NPT2	Others	Unspecified		ID50	=	0.51	nM	10.1016/S0960-894X(00)80358-3
NPT5571	Individual Protein	Beta-lactamase PSE-4	Pseudomonas aeruginosa	ID50	=	0.235	nM	10.1016/S0960-894X(00)80358-3
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	MIC	=	32	ug/ml	10.1016/S0960-894X(00)80358-3
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32	ug/ml	10.1016/S0960-894X(00)80358-3
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	MIC	=	32	ug/ml	10.1016/S0960-894X(00)80358-3
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	IC50	=	100000	nM	10.1016/S0960-894X(97)00401-0
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	IC50	=	40	nM	10.1016/S0960-894X(97)00401-0
NPT653	Individual Protein	Beta-lactamase	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	IC50	=	800	nM	9767633
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	15	nM	9767633
NPT2897	Organism	Citrobacter freundii	Citrobacter freundii	MIC	=	8	ug/ml	9767633
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	32	ug/ml	9767633
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.25	ug/ml	9767633
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32	ug/ml	3872369
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	63	ug/ml	3872369
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	63	ug/ml	3872369
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2	ug/ml	3872369
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4	ug/ml	3872369
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4	ug/ml	3872369
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	16	ug/ml	3872369
NPT5573	Individual Protein	Beta-lactamase 1	Bacillus cereus	Inhibition	=	78	%	11959006
NPT5573	Individual Protein	Beta-lactamase 1	Bacillus cereus	Inhibition	=	33	%	11959006
NPT5573	Individual Protein	Beta-lactamase 1	Bacillus cereus	Inhibition	=	9	%	11959006
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	IC50	=	25000	nM	11959006
NPT5574	Individual Protein	Beta-lactamase class C	Enterobacter cloacae	IC50	=	100000	nM	11959006
NPT651	Individual Protein	Beta-lactamase OXA-1	Escherichia coli	IC50	=	3200	nM	3039137
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	IC50	=	21000	nM	3039137
NPT656	Individual Protein	Beta-lactamase	Staphylococcus aureus	IC50	=	80	nM	3039137
NPT2	Others	Unspecified		IC50	=	160	nM	3039137
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	IC50	>	20000	nM	10.1016/0960-894X(95)00249-S
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	IC50	=	60	nM	10.1016/0960-894X(95)00249-S
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	Ki	=	800	nM	3257523
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	IC50	=	100000	nM	10.1016/S0960-894X(97)00070-X
NPT19	Organism	Escherichia coli	Escherichia coli	IC50	=	40	nM	10.1016/S0960-894X(97)00070-X
NPT2	Others	Unspecified		IC50	=	80	nM	17220412
NPT2	Others	Unspecified		IC50	=	20500	nM	17220412
NPT2	Others	Unspecified		IC50	=	25	nM	17220412
NPT2	Others	Unspecified		IC50	=	20	nM	17220412
NPT2	Others	Unspecified		IC50	=	170	nM	17220412
NPT2	Others	Unspecified		IC50	=	1000	nM	17220412
NPT5575	Individual Protein	Gil1	Citrobacter gillenii	IC50	=	9	nM	17242148
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	IC50	=	30	nM	17665896
NPT5568	Individual Protein	Beta-lactamase SHV-1	Escherichia coli	IC50	=	28	nM	17665896
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	IC50	=	136200	nM	17665896
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	Activity	=	0.003	nM	17353248
NPT5576	Individual Protein	Beta-lactamase SCO-1	Escherichia coli	IC50	=	70	nM	17353248
NPT2	Others	Unspecified		IC50	=	100	nM	17353248
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	IC50	=	170	nM	17353248
NPT2	Others	Unspecified		IC50	=	300	nM	17420213
NPT5577	Individual Protein	Beta-lactamase	Bacillus clausii	IC50	=	85	nM	17846134
NPT5578	Individual Protein	Carbapenem-hydrolizing beta-lactamase SFC-1	Serratia fonticola	IC50	=	72800	nM	17875998
NPT5579	Organism	Aeromonas punctata	Aeromonas caviae	MIC	=	16	ug/ml	17938180
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4	ug/ml	17938180
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8	ug/ml	17938180
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.5	ug/ml	17938180
NPT2	Others	Unspecified		IC50	=	0.015	ug/ml	8064298
NPT2	Others	Unspecified		IC50	=	0.35	ug/ml	8064298
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	IC50	=	0.029	ug/ml	8064298
NPT653	Individual Protein	Beta-lactamase	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	IC50	=	740	ug/ml	8064298
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	IC50	=	155	ug/ml	8064298
NPT655	Individual Protein	Beta-lactamase	Proteus mirabilis	IC50	=	0.019	ug/ml	8064298
NPT656	Individual Protein	Beta-lactamase	Staphylococcus aureus	IC50	=	0.03	ug/ml	8064298
NPT5580	Individual Protein	Beta-lactamase CTX-M	Escherichia coli	IC50	=	9	nM	17591851
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	>	16	mm	15679322
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	IZ	>	16	mm	15679322
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	IZ	>	16	mm	15679322
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	IZ	>	16	mm	15679322
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	>	16	mm	15679322
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	IZ	=	11	mm	15679322
NPT5581	Individual Protein	Beta-lactamase ACC-4	Escherichia coli	IC50	>	500000	nM	17664321
NPT2	Others	Unspecified		Ratio IC50	=	2		17709463
NPT2	Others	Unspecified		Ratio IC50	=	3		17709463
NPT2	Others	Unspecified		IC50	=	1000	nM	17709463
NPT2	Others	Unspecified		IC50	=	13600	nM	17709463
NPT5582	Individual Protein	Beta-lactamase TEM-125	Escherichia coli	IC50	=	8600	nM	17709463
NPT2	Others	Unspecified		IC50	=	20	nM	17709463
NPT2	Others	Unspecified		IC50	=	27000	nM	17709463
NPT652	Individual Protein	Beta-lactamase TEM	Escherichia coli	IC50	=	80	nM	17709463
NPT1207	Organism	Acinetobacter	Acinetobacter	MIC	>	2	ug/ml	17876007
NPT2	Others	Unspecified		IC50	=	4700	nM	18070972
NPT2	Others	Unspecified		Ratio IC50	=	60		18070972
NPT2	Others	Unspecified		IC50	=	36	nM	19884377
NPT2	Others	Unspecified		IC50	=	100	nM	19884378
NPT2	Others	Unspecified		IC50	=	30000	nM	19901091
NPT5572	Individual Protein	Carbepenem-hydrolyzing beta-lactamase KPC	Klebsiella pneumoniae	IC50	=	10500	nM	19901091
NPT2	Others	Unspecified		Ratio	=	2500		20008772
NPT2	Others	Unspecified		Activity	=	5	%	20008772
NPT5583	Individual Protein	Beta-lactamase GES-13	Pseudomonas aeruginosa	IC50	=	100	nM	20065056
NPT5584	Individual Protein	Beta-lactamase SHV-1	Klebsiella pneumoniae	IC50	=	170	nM	18316518
NPT5585	Individual Protein	Beta-lactamase SHV-72	Klebsiella pneumoniae	IC50	=	1720	nM	18316518
NPT5584	Individual Protein	Beta-lactamase SHV-1	Klebsiella pneumoniae	IC50	=	170	nM	18316524
NPT5586	Individual Protein	Beta-lactamase SHV-55	Klebsiella pneumoniae	IC50	=	20	nM	18316524
NPT2	Others	Unspecified		Ki	=	195000	nM	20086146
NPT2	Others	Unspecified		Ki	=	104000	nM	20086146
NPT2	Others	Unspecified		Ki	=	19000	nM	20086146
NPT2	Others	Unspecified		Ki	=	45000	nM	20086146
NPT2	Others	Unspecified		Ki	=	51000	nM	20086146
NPT5587	Individual Protein	Class D beta-lactamase	Brachyspira pilosicoli	IC50	=	2000	nM	18212108
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	>=	5	mm	20308376
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	IZ	>=	5	mm	20308376
NPT2	Others	Unspecified		IC50	=	10	nM	18955524
NPT2	Others	Unspecified		MIC	=	16	ug/ml	19029319
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2	ug/ml	19029319
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	16	ug/ml	19029319
NPT5572	Individual Protein	Carbepenem-hydrolyzing beta-lactamase KPC	Klebsiella pneumoniae	Ki	=	11000	nM	20421396
NPT2	Others	Unspecified		Ki	=	13000	nM	20421396
NPT2	Others	Unspecified		Ki	=	55000	nM	20421396
NPT2	Others	Unspecified		FC	=	1.7		20421396
NPT2	Others	Unspecified		FC	=	5		20421396
NPT5589	Individual Protein	ADC-14 protein	Acinetobacter genomosp. 3	IC50	=	235520	nM	19029333
NPT5590	Individual Protein	ADC-16 protein	Acinetobacter genomosp. 3	IC50	=	1462480	nM	19029333
NPT5591	Individual Protein	ADC-18 protein	Acinetobacter genomosp. 3	IC50	=	1928020	nM	19029333
NPT2	Others	Unspecified		IC50	=	100	nM	19380596
NPT2	Others	Unspecified		IC50	=	70	nM	19380596
NPT5592	Individual Protein	Extended-spectrum beta-lactamase CTX-M-53	Salmonella enterica subsp. enterica serovar Westhampton	IC50	=	10	nM	19273683
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	1	ug/ml	19506058
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	0.25	ug/ml	19506058
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	0.5	ug/ml	19506058
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	4	ug/ml	19506058
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	8	ug/ml	19506058
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	16	ug/ml	19506058
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	32	ug/ml	19506058
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	2	ug/ml	19506058
NPT4806	Organism	Campylobacter coli	Campylobacter coli	MIC	=	8	ug/ml	19506058
NPT4806	Organism	Campylobacter coli	Campylobacter coli	MIC	=	4	ug/ml	19506058
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC50	=	4	ug/ml	19506058
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC90	=	8	ug/ml	19506058
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC95	=	0.25	ug/ml	19506058
NPT4806	Organism	Campylobacter coli	Campylobacter coli	MIC50	=	16	ug/ml	19506058
NPT4806	Organism	Campylobacter coli	Campylobacter coli	MIC90	=	32	ug/ml	19506058
NPT4806	Organism	Campylobacter coli	Campylobacter coli	MIC95	=	2	ug/ml	19506058
NPT5595	Individual Protein	Beta-lactamase ADC-33	Acinetobacter baumannii	IC50	=	1600000	nM	20547808
NPT5596	Individual Protein	ADC-11	Acinetobacter baumannii	IC50	=	2100000	nM	20547808
NPT4806	Organism	Campylobacter coli	Campylobacter coli	MIC	=	2	ug/ml	19506058
NPT2	Others	Unspecified		IC50	=	28	nM	19075067
NPT2	Others	Unspecified		IC50	=	30	nM	19075067
NPT2	Others	Unspecified		IC50	=	136200	nM	19075067
NPT2	Others	Unspecified		IC50	=	58	nM	20921316
NPT2	Others	Unspecified		IC50	=	12	nM	20921316
NPT2	Others	Unspecified		IC50	>	100000	nM	20921316
NPT2	Others	Unspecified		IC50	=	4	nM	20921316
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	IC50	>	100000	nM	20921316
NPT653	Individual Protein	Beta-lactamase	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	IC50	>	100000	nM	20921316
NPT2	Others	Unspecified		Activity	=	0.03	/s	20921316
NPT2	Others	Unspecified		Ratio	=	60000	/M/s	20921316
NPT2	Others	Unspecified		Ki	=	800	nM	20921316
NPT2	Others	Unspecified		IC50	=	80	nM	20696873
NPT2	Others	Unspecified		IC50	=	90	nM	20696873
NPT2	Others	Unspecified		IC50	=	100	nM	20696873
NPT2	Others	Unspecified		IC50	=	500	nM	20696873
NPT2	Others	Unspecified		IC50	=	800	nM	20696873
NPT2	Others	Unspecified		IC50	=	1700	nM	20696873
NPT5597	Individual Protein	Beta-lactamase SHV-5	Klebsiella pneumoniae	Ki	=	25360	nM	10.1007/s00044-011-9736-8
NPT5598	Individual Protein	Beta-lactamase SHV-95	Citrobacter freundii	Ki	=	107900	nM	10.1007/s00044-011-9736-8
NPT5584	Individual Protein	Beta-lactamase SHV-1	Klebsiella pneumoniae	Ki	=	229100	nM	10.1007/s00044-011-9736-8
NPT2	Others	Unspecified		Ki	=	337130	nM	10.1007/s00044-011-9736-8
NPT5599	Individual Protein	Extended-spectrum beta-lactamase SHV-48	Acinetobacter baumannii	Ki	=	227360	nM	10.1007/s00044-011-9736-8
NPT2	Others	Unspecified		Ratio	=	50		23252553
NPT2	Others	Unspecified		Ratio	=	25		23252553
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	<	0.06	ug/ml	23252553
NPT2	Others	Unspecified		Ki	=	7700	nM	23252553
NPT2	Others	Unspecified		Ki	=	1300	nM	23252553
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4	ug/ml	23252553
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	16	ug/ml	23252553
NPT712	Individual Protein	Bile salt export pump	Rattus norvegicus	IC50	>	1000000	nM	21965623
NPT713	Individual Protein	Bile salt export pump	Homo sapiens	IC50	>	1000000	nM	21965623
NPT2	Others	Unspecified		Ki	=	845000	nM	25782055
NPT2	Others	Unspecified		Ki	=	1106000	nM	25782055
NPT2	Others	Unspecified		Ki	=	20	nM	25782055
NPT2	Others	Unspecified		Ki	<=	39	nM	25782055
NPT2	Others	Unspecified		Ki	=	27	nM	25782055
NPT2	Others	Unspecified		Ki	=	41200	nM	25782055

Similar Natural Products 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 NPC264014 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	67
0.1-0.2	1504
0.2-0.3	20693
0.3-0.4	7506
0.4-0.5	1018
0.5-0.6	99
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6699	Remote Similarity	NPC188785
0.6044	Remote Similarity	NPC326126
0.5962	Remote Similarity	NPC313265
0.5824	Remote Similarity	NPC97614
0.5818	Remote Similarity	NPC279833
0.5818	Remote Similarity	NPC173690
0.5818	Remote Similarity	NPC6271
0.5818	Remote Similarity	NPC80439
0.5766	Remote Similarity	NPC64168
0.57	Remote Similarity	NPC475975
0.5688	Remote Similarity	NPC475791
0.5688	Remote Similarity	NPC13175
0.5669	Remote Similarity	NPC120335
0.5652	Remote Similarity	NPC315199
0.5603	Remote Similarity	NPC59249

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC264014 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	60
0.1-0.2	1109
0.2-0.3	5541
0.3-0.4	2014
0.4-0.5	402
0.5-0.6	32
0.6-0.7	1
0.7-0.8	0
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
1.0	High Similarity	NPD9512	Approved
0.9873	High Similarity	NPD9511	Approved
0.6147	Remote Similarity	NPD777	Phase 3
0.5847	Remote Similarity	NPD1773	Discontinued
0.5798	Remote Similarity	NPD2495	Phase 3
0.5641	Remote Similarity	NPD1376	Discontinued
0.5619	Remote Similarity	NPD161	Discontinued

Structure

External Identifiers

PubChem CID	5280980
ChEMBL	CHEMBL777
ZINC

Physicochemical Properties

Molecular Weight:	199.05
ALogP:	-1.4465
MLogP:	1.68
XLogP:	-1.519
# Rotatable Bonds:	4
Polar Surface Area:	87.07
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	14

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Structure MOL file
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Similar NPs/Drugs