NPASS Natural Product

Natural Product: NPC133923

Natural Product ID:	NPC133923
Common Name:	1-(Pyrrolidin-1-Yl)Dodeca-2,4,6-Trien-1-One
IUPAC Name:	(2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one
Synonyms:
Molecular Formula:	C16H25NO
Standard InCHIKey:	JWOSQNYJGWMFTO-NRWMFWRASA-N
Standard InCHI:	InChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h6-10,13H,2-5,11-12,14-15H2,1H3/b7-6+,9-8+,13-10+
Canonical SMILES:	CCCCC/C=C/C=C/C=C/C(=O)N1CCCC1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30128	Piper boehmeriaefolium	Species	Piperaceae	Eukaryota	Whole Plant	Luxi County, Yunnan Province, China	2008-OCT	PMID[21158422]
NPO30128	Piper boehmeriaefolium	Species	Piperaceae	Eukaryota	Whole Plants			PMID[21158422]

Showing 1 to 2 of 2 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	8

Activity Type	# Activity
Cell Line	7
Others	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT133	Cell Line	ZR-75-1	Homo sapiens	IC50	>	40000	nM	25241925
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	>	40000	nM	25241925
NPT2	Others	Unspecified		IC50	>	40000	nM	25241925
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	25241925
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	>	40000	nM	25241925
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	25241925
NPT90	Cell Line	DU-145	Homo sapiens	IC50	>	40000	nM	25241925
NPT91	Cell Line	KB	Homo sapiens	IC50	>	40000	nM	25241925

Showing 1 to 8 of 8 entries

Previous1Next

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 NPC133923 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	3796
0.2-0.3	20115
0.3-0.4	5774
0.4-0.5	978
0.5-0.6	153
0.6-0.7	25
0.7-0.8	3
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	2

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.5612	Remote Similarity	NPC130898
0.5612	Remote Similarity	NPC474973
0.5612	Remote Similarity	NPC474804
0.5618	Remote Similarity	NPC47230
0.5618	Remote Similarity	NPC53240

Showing 1 to 5 of 60 entries

Previous1 2 3 4 5…12Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC133923 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	62
0.1-0.2	651
0.2-0.3	5547
0.3-0.4	2569
0.4-0.5	313
0.5-0.6	18
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5714	Remote Similarity	NPD816	Approved
0.5714	Remote Similarity	NPD815	Approved
0.6	Remote Similarity	NPD529	Approved

Showing 1 to 3 of 3 entries

Previous1Next

Structure

External Identifiers

PubChem CID	50994143
ChEMBL	CHEMBL1669584
ZINC

Physicochemical Properties

Molecular Weight:	247.19
ALogP:	-0.448
MLogP:	3
XLogP:	4.733
# Rotatable Bonds:	9
Polar Surface Area:	20.31
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	18

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs