NPASS Natural Product

Natural Product: NPC51166

Natural Product ID:	NPC51166
Common Name:	Elaiomycin
IUPAC Name:
Synonyms:	Elaiomycin
Molecular Formula:	C13H26N2O3
Standard InCHIKey:	BCPWSYQGYBTINM-DTCMKFPYSA-N
Standard InCHI:	InChI=1S/C13H26N2O3/c1-4-5-6-7-8-9-10-15(17)14-13(11-18-3)12(2)16/h9-10,12-13,16H,4-8,11H2,1-3H3/b10-9-,15-14-/t12-,13-/m0/s1
Canonical SMILES:	CCCCCC/C=CN(=N[C@H]([C@@H](O)C)COC)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO32477	Streptomyces sp.	Under-species	NA	NA				PMID[23013356]

Biological Activity

Activity Type	# Activity
GI50	2
IC50	12
Others	15

Activity Type	# Activity
Cell Line	3
Organism	14
Others	12

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IZ	=	10	mm	12502327
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	0	mm	23044367
NPT2	Others	Unspecified		IC50	=	9240	nM	8411013
NPT2	Others	Unspecified		IC50	=	7970	nM	8411013
NPT2	Others	Unspecified		IC50	=	9720	nM	8411013
NPT2	Others	Unspecified		IC50	=	10170	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	30000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	20220	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	9210	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	10370	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	11750	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	14670	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	10810	nM	PubChem BioAssay data set
NPT3474	Organism	Sporidiobolus salmonicolor	Sporidiobolus salmonicolor	IZ	=	12	mm	17190448
NPT3473	Organism	Mycobacterium vaccae	Mycobacterium vaccae	IZ	=	14	mm	18314958
NPT165	Cell Line	HeLa	Homo sapiens	CC50	=	35.1	ug/ml	19581457
NPT111	Cell Line	K562	Homo sapiens	GI50	>	50	ug/ml	19581457
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	IZ	=	0	mm	19113894
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	0	mm	20170122
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	IZ	=	0	mm	20170122
NPT737	Cell Line	HUVEC	Homo sapiens	GI50	=	30.4	ug/ml	25136754
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	IZ	=	0	mm	23398362
NPT2242	Organism	Penicillium chrysogenum	Penicillium chrysogenum	IZ	=	0	mm	23398362
NPT21	Organism	Aspergillus niger	Aspergillus niger	IZ	=	0	mm	DrugMatrix in vitro pharmacology data
NPT184	Organism	Aspergillus terreus	Aspergillus terreus	IZ	=	0	mm	DrugMatrix in vitro pharmacology data
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	IZ	=	0	mm	24328283
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	0	mm	9873651
NPT20	Organism	Candida albicans	Candida albicans	IZ	=	0	mm	10.6019/CHEMBL1201861

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 NPC51166 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	31
0.1-0.2	2667
0.2-0.3	18735
0.3-0.4	8261
0.4-0.5	1074
0.5-0.6	109
0.6-0.7	9
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9194	High Similarity	NPC470663
0.8769	High Similarity	NPC470662
0.75	Intermediate Similarity	NPC470664
0.6522	Remote Similarity	NPC47333
0.6522	Remote Similarity	NPC470665
0.6429	Remote Similarity	NPC55068
0.6418	Remote Similarity	NPC168308
0.6418	Remote Similarity	NPC302569
0.6234	Remote Similarity	NPC470992
0.6234	Remote Similarity	NPC470993
0.6212	Remote Similarity	NPC470666
0.6164	Remote Similarity	NPC113224
0.5949	Remote Similarity	NPC3094
0.5921	Remote Similarity	NPC103712
0.5921	Remote Similarity	NPC291196
0.5882	Remote Similarity	NPC470943
0.5844	Remote Similarity	NPC324638
0.5789	Remote Similarity	NPC474812
0.5738	Remote Similarity	NPC249801
0.5738	Remote Similarity	NPC46248
0.5652	Remote Similarity	NPC242930
0.5647	Remote Similarity	NPC474312
0.5641	Remote Similarity	NPC97614
0.5634	Remote Similarity	NPC321030
0.5625	Remote Similarity	NPC288086
0.56	Remote Similarity	NPC477525

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC51166 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	49
0.1-0.2	1322
0.2-0.3	6004
0.3-0.4	1617
0.4-0.5	163
0.5-0.6	5
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	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6429	Remote Similarity	NPD3210	Clinical (unspecified phase)
0.5844	Remote Similarity	NPD3212	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL2152468
ZINC

Physicochemical Properties

Molecular Weight:	258.19
ALogP:	-2.6501
MLogP:	2.34
XLogP:	3.837
# Rotatable Bonds:	14
Polar Surface Area:	70.57
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	18

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