NPASS Natural Product

Natural Product: NPC116096

Natural Product ID:	NPC116096
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C16H14N2O4
Standard InCHIKey:	HKMUGCUFXWTNSP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H14N2O4/c1-8-3-13(21)18-7-22-16-14-11(5-10(8)15(16)18)9(6-19)4-12(20)17(14)2/h3-5,19H,6-7H2,1-2H3
Canonical SMILES:	OCc1cc(=O)n(c2c1cc1c(C)cc(=O)n3c1c2OC3)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria				PMID[25934225]

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Biological Activity

Activity Type	# Activity
GI50	55
MIC	7

Activity Type	# Activity
Cell Line	55
Organism	7

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1107	Organism	Mycobacterium smegmatis str. MC2 155	Mycobacterium smegmatis str. MC2 155	MIC	=	1	ug/ml	PubChem BioAssay data set
NPT1108	Organism	Mycobacterium bovis BCG	Mycobacterium bovis BCG	MIC	=	1	ug/ml	22037378
NPT111	Cell Line	K562	Homo sapiens	GI50		5559.04	nM	24946216
NPT139	Cell Line	HT-29	Homo sapiens	GI50		19543.39	nM	23265253
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		20044.72	nM	26110443
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		7464.49	nM	10.6019/CHEMBL1201861
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		18793.17	nM	10924160
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		30690.22	nM	26706168
NPT323	Cell Line	SW-620	Homo sapiens	GI50		5714.79	nM	12932130
NPT368	Cell Line	SN12C	Homo sapiens	GI50		12941.96	nM	19223615

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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 NPC116096 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	209
0.1-0.2	1231
0.2-0.3	5152
0.3-0.4	7564
0.4-0.5	8181
0.5-0.6	7961
0.6-0.7	575
0.7-0.8	16
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6332	Remote Similarity	NPC249405
0.6335	Remote Similarity	NPC285254
0.6338	Remote Similarity	NPC218303
0.6341	Remote Similarity	NPC272706
0.6344	Remote Similarity	NPC151171

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC116096 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	163
0.1-0.2	631
0.2-0.3	923
0.3-0.4	1426
0.4-0.5	2889
0.5-0.6	2763
0.6-0.7	356
0.7-0.8	10
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6209	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD4465	Phase 2
0.6209	Remote Similarity	NPD4467	Phase 2
0.6209	Remote Similarity	NPD3298	Approved
0.6215	Remote Similarity	NPD5645	Phase 3

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Structure

NPC116096 OpenBabel07101719132D 22 25 0 0 0 0 0 0 0 0999 V2000 1.3240 -4.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -2.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 -2.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 -2.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -3.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 -0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 -3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -2.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -2.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 -1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 -1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 -0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -1.0257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -1.0462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 -4.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 -0.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -0.9944 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 8 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 17 1 0 0 0 0 12 20 2 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	169159
ChEMBL	CHEMBL1999880
ZINC

Physicochemical Properties

Molecular Weight:	298.10
ALogP:	-0.7916
MLogP:	2.56
XLogP:	-0.225
# Rotatable Bonds:	4
Polar Surface Area:	70.08
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	22

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