NPASS Natural Product

Natural Product: NPC472169

Natural Product ID:	NPC472169
Common Name:	4-(5-Penta-1,3-Diynylthiophen-2-Yl)But-3-Yne-1,2-Diol
IUPAC Name:	4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol
Synonyms:
Molecular Formula:	C13H10O2S
Standard InCHIKey:	MZCFHXFKOQBSQU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C13H10O2S/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,14-15H,10H2,1H3
Canonical SMILES:	CC#CC#Cc1ccc(s1)C#CC(CO)O
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
NPO33375	eclipata prostrata	Species	NA	NA	Aerial parts			PMID[25443644]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1592	Individual Protein	Dipeptidyl peptidase IV	Homo sapiens	IC50	=	2740	nM	10397494

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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 NPC472169 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	90
0.1-0.2	1904
0.2-0.3	14346
0.3-0.4	13038
0.4-0.5	1441
0.5-0.6	44
0.6-0.7	19
0.7-0.8	4
0.8-0.85	1
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5625	Remote Similarity	NPC469894
0.5701	Remote Similarity	NPC120203
0.5772	Remote Similarity	NPC475082
0.5981	Remote Similarity	NPC24122
0.602	Remote Similarity	NPC148231

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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 NPC472169 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	108
0.1-0.2	1065
0.2-0.3	4331
0.3-0.4	3035
0.4-0.5	581
0.5-0.6	36
0.6-0.7	5
0.7-0.8	0
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
0.5603	Remote Similarity	NPD1279	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD1672	Phase 2
0.5649	Remote Similarity	NPD5886	Approved
0.5649	Remote Similarity	NPD41	Approved
0.5667	Remote Similarity	NPD1245	Approved

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Structure

External Identifiers

PubChem CID	25014552
ChEMBL	CHEMBL3343899
ZINC

Physicochemical Properties

Molecular Weight:	230.04
ALogP:	2.0444
MLogP:	2.56
XLogP:	2.369
# Rotatable Bonds:	3
Polar Surface Area:	68.7
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	16

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