NPASS Natural Product

Natural Product: NPC281154

Natural Product ID:	NPC281154
Common Name:	Montipyridine
IUPAC Name:	2-(4-methoxy-2-non-8-enylpyridin-1-ium-1-yl)acetate
Synonyms:	Montipyridine
Molecular Formula:	C17H25NO3
Standard InCHIKey:	ZIWFPGDHJIFGNS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H25NO3/c1-3-4-5-6-7-8-9-10-15-13-16(21-2)11-12-18(15)14-17(19)20/h3,11-13H,1,4-10,14H2,2H3
Canonical SMILES:	C=CCCCCCCCc1cc(=[O+]C)ccn1CC(=O)[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
NPO33131	Montipora	Genus	Acroporidae	Eukaryota				PMID[11473434]

Biological Activity

Activity Type	# Activity
ED50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	>	30	ug/ml	10.1039/C1MD00003A
NPT148	Cell Line	HCT-15	Homo sapiens	ED50	>	30	ug/ml	Open TG-GATES in vivo data: Biochemistry
NPT574	Cell Line	XF498	Homo sapiens	ED50	>	30	ug/ml	Open TG-GATES in vivo data: Biochemistry
NPT81	Cell Line	A549	Homo sapiens	ED50	>	30	ug/ml	Open TG-GATES in vivo data: Biochemistry
NPT146	Cell Line	SK-OV-3	Homo sapiens	ED50	>	30	ug/ml	Open TG-GATES in vivo data: Biochemistry

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 NPC281154 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	40
0.1-0.2	716
0.2-0.3	17383
0.3-0.4	10482
0.4-0.5	2065
0.5-0.6	197
0.6-0.7	6
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
0.6707	Remote Similarity	NPC470994
0.6277	Remote Similarity	NPC236322
0.6203	Remote Similarity	NPC206660
0.6087	Remote Similarity	NPC296589
0.6026	Remote Similarity	NPC42477
0.6023	Remote Similarity	NPC28529
0.5962	Remote Similarity	NPC185929
0.5952	Remote Similarity	NPC97614
0.5949	Remote Similarity	NPC270412
0.5949	Remote Similarity	NPC14437
0.5949	Remote Similarity	NPC252684
0.5914	Remote Similarity	NPC76283
0.5889	Remote Similarity	NPC209232
0.5889	Remote Similarity	NPC477523
0.5851	Remote Similarity	NPC476141
0.5851	Remote Similarity	NPC202056
0.5824	Remote Similarity	NPC477524
0.5795	Remote Similarity	NPC214125
0.5795	Remote Similarity	NPC320667
0.573	Remote Similarity	NPC86452
0.573	Remote Similarity	NPC244256
0.5714	Remote Similarity	NPC23721
0.5696	Remote Similarity	NPC133923
0.5682	Remote Similarity	NPC34672
0.5682	Remote Similarity	NPC63284
0.5638	Remote Similarity	NPC234822
0.5638	Remote Similarity	NPC135639
0.5638	Remote Similarity	NPC61321
0.5638	Remote Similarity	NPC143344
0.5638	Remote Similarity	NPC78058
0.5612	Remote Similarity	NPC47230
0.5612	Remote Similarity	NPC17143
0.56	Remote Similarity	NPC313265

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC281154 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	61
0.1-0.2	223
0.2-0.3	4297
0.3-0.4	3949
0.4-0.5	601
0.5-0.6	28
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	Drug ID	Developmental Stage
0.6316	Remote Similarity	NPD172	Approved
0.6184	Remote Similarity	NPD9306	Approved
0.5976	Remote Similarity	NPD3709	Clinical (unspecified phase)
0.5949	Remote Similarity	NPD9418	Clinical (unspecified phase)
0.5857	Remote Similarity	NPD2271	Phase 3
0.5632	Remote Similarity	NPD2133	Discontinued

Structure

NPC281154 OpenBabel07101719242D 21 21 0 0 0 0 0 0 0 0999 V2000 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 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 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 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 -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 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 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 -1.7321 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 21 2 3 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 M CHG 2 20 -1 21 1 M END $$$$

External Identifiers

PubChem CID	10062882
ChEMBL	CHEMBL443391
ZINC

Physicochemical Properties

Molecular Weight:	291.18
ALogP:	-1.7113
MLogP:	2.89
XLogP:	4.195
# Rotatable Bonds:	12
Polar Surface Area:	43.37
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	21

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