NPASS Natural Product

Natural Product: NPC47161

Natural Product ID:	NPC47161
Common Name:	Icos-1-Yne
IUPAC Name:	icos-1-yne
Synonyms:
Molecular Formula:	C20H38
Standard InCHIKey:	BUSHLWVWPAEVMX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h1H,4-20H2,2H3
Canonical SMILES:	CCCCCCCCCCCCCCCCCCC#C
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
NPO887	Cayratiae japonicae herba	NA	NA	NA				TCMSP*

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Individual Protein	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2570	Individual Protein	Protein-tyrosine phosphatase LC-PTP	Homo sapiens	IC50	>	100000	nM	PubChem BioAssay data set
NPT1224	Individual Protein	Glyceraldehyde-3-phosphate dehydrogenase liver	Homo sapiens	IC50	>	100000	nM	PubChem BioAssay data set
NPT1498	Individual Protein	Dual specificity protein phosphatase 6	Rattus norvegicus	IC50	>	100000	nM	PubChem BioAssay data set

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 NPC47161 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	5935
0.1-0.2	20414
0.2-0.3	3857
0.3-0.4	481
0.4-0.5	151
0.5-0.6	30
0.6-0.7	7
0.7-0.8	9
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8095	Intermediate Similarity	NPC154477
0.8095	Intermediate Similarity	NPC239406
0.8095	Intermediate Similarity	NPC26974
0.8095	Intermediate Similarity	NPC26229
0.8095	Intermediate Similarity	NPC77249
0.7619	Intermediate Similarity	NPC89422
0.7143	Intermediate Similarity	NPC136996
0.7143	Intermediate Similarity	NPC82648
0.7143	Intermediate Similarity	NPC227986
0.7143	Intermediate Similarity	NPC64370
0.7143	Intermediate Similarity	NPC278711
0.7143	Intermediate Similarity	NPC273385
0.7143	Intermediate Similarity	NPC302327
0.7083	Intermediate Similarity	NPC234888
0.6667	Remote Similarity	NPC224874
0.6296	Remote Similarity	NPC172053
0.6207	Remote Similarity	NPC223195
0.619	Remote Similarity	NPC98925
0.6071	Remote Similarity	NPC29199
0.6071	Remote Similarity	NPC256060
0.6061	Remote Similarity	NPC182392
0.5769	Remote Similarity	NPC127355
0.5758	Remote Similarity	NPC62779
0.5714	Remote Similarity	NPC287807
0.5667	Remote Similarity	NPC76765
0.5667	Remote Similarity	NPC179103

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC47161 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4101
0.1-0.2	4501
0.2-0.3	461
0.3-0.4	80
0.4-0.5	9
0.5-0.6	9
0.6-0.7	0
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
		NPD

Structure

External Identifiers

PubChem CID	13001
ChEMBL	CHEMBL1329983
ZINC

Physicochemical Properties

Molecular Weight:	278.30
ALogP:	-3.7294
MLogP:	3.66
XLogP:	10.585
# Rotatable Bonds:	17
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	20

Download Data

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