NPASS Natural Product

Natural Product: NPC256893

Natural Product ID:	NPC256893
Common Name:	(E)-4-Phenyl-3-Pyridin-2-Ylbut-2-En-1-Ol
IUPAC Name:	(E)-4-phenyl-3-pyridin-2-ylbut-2-en-1-ol
Synonyms:
Molecular Formula:	C15H15NO
Standard InCHIKey:	UTVNYKLBXWXEQP-NTEUORMPSA-N
Standard InCHI:	InChI=1S/C15H15NO/c17-11-9-14(15-8-4-5-10-16-15)12-13-6-2-1-3-7-13/h1-10,17H,11-12H2/b14-9+
Canonical SMILES:	OC/C=C(/c1ccccn1)Cc1ccccc1
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
NPO22810	Streptomyces	Species	Streptomycetaceae	Bacteria				StreptomeDB*

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Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	1380000	nM	16908144
NPT196	Cell Line	AGS	Homo sapiens	IC50	=	1980000	nM	16908144
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	1600000	nM	16908144
NPT81	Cell Line	A549	Homo sapiens	IC50	=	1130000	nM	16908144

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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 NPC256893 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	207
0.1-0.2	2789
0.2-0.3	10855
0.3-0.4	11669
0.4-0.5	2818
0.5-0.6	1378
0.6-0.7	890
0.7-0.8	254
0.8-0.85	27
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7208	Intermediate Similarity	NPC70406
0.7212	Intermediate Similarity	NPC300688
0.7215	Intermediate Similarity	NPC177404
0.7219	Intermediate Similarity	NPC470440
0.7219	Intermediate Similarity	NPC467188

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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 NPC256893 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	160
0.1-0.2	705
0.2-0.3	1012
0.3-0.4	1361
0.4-0.5	2778
0.5-0.6	2005
0.6-0.7	881
0.7-0.8	232
0.8-0.85	22
0.85-0.9	5
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7143	Intermediate Similarity	NPD2465	Approved
0.7143	Intermediate Similarity	NPD7424	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7913	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2172	Phase 1
0.7143	Intermediate Similarity	NPD2462	Phase 3

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Structure

External Identifiers

PubChem CID	16126653
ChEMBL	CHEMBL220647
ZINC

Physicochemical Properties

Molecular Weight:	225.12
ALogP:	0.2797
MLogP:	2.89
XLogP:	4.756
# Rotatable Bonds:	5
Polar Surface Area:	33.12
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	17

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