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

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]

Biological Activity

Activity Type	# Activity
IC50	8

Activity Type	# Activity
Cell Line	7
Others	1

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

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

Similarity Score	Similarity Level	Natural Product ID
0.9818	High Similarity	NPC385
0.9649	High Similarity	NPC252684
0.8814	High Similarity	NPC42477
0.8387	Intermediate Similarity	NPC206660
0.8154	Intermediate Similarity	NPC96272
0.7333	Intermediate Similarity	NPC277341
0.7333	Intermediate Similarity	NPC226982
0.7051	Intermediate Similarity	NPC475975
0.6986	Remote Similarity	NPC34672
0.6667	Remote Similarity	NPC320667
0.6667	Remote Similarity	NPC214125
0.6623	Remote Similarity	NPC471768
0.6579	Remote Similarity	NPC25513
0.6538	Remote Similarity	NPC209232
0.6533	Remote Similarity	NPC63284
0.6324	Remote Similarity	NPC470738
0.6216	Remote Similarity	NPC97614
0.6154	Remote Similarity	NPC46268
0.6154	Remote Similarity	NPC86452
0.6154	Remote Similarity	NPC244256
0.6136	Remote Similarity	NPC474974
0.6081	Remote Similarity	NPC90782
0.6053	Remote Similarity	NPC326126
0.6024	Remote Similarity	NPC135639
0.6024	Remote Similarity	NPC78058
0.6024	Remote Similarity	NPC143344
0.6024	Remote Similarity	NPC234822
0.6024	Remote Similarity	NPC61321
0.6	Remote Similarity	NPC132858
0.6	Remote Similarity	NPC127430
0.6	Remote Similarity	NPC77890
0.6	Remote Similarity	NPC120699
0.6	Remote Similarity	NPC267203
0.5932	Remote Similarity	NPC208936
0.5875	Remote Similarity	NPC28529
0.5867	Remote Similarity	NPC477688
0.5844	Remote Similarity	NPC252503
0.5814	Remote Similarity	NPC17497
0.5814	Remote Similarity	NPC305602
0.5783	Remote Similarity	NPC473810
0.5775	Remote Similarity	NPC477461
0.5775	Remote Similarity	NPC477459
0.5769	Remote Similarity	NPC470994
0.5765	Remote Similarity	NPC76283
0.5733	Remote Similarity	NPC23721
0.5698	Remote Similarity	NPC157479
0.5698	Remote Similarity	NPC469860
0.5698	Remote Similarity	NPC130436
0.5698	Remote Similarity	NPC469861
0.5696	Remote Similarity	NPC281154
0.569	Remote Similarity	NPC217923
0.567	Remote Similarity	NPC143516
0.5647	Remote Similarity	NPC207048
0.5632	Remote Similarity	NPC324506
0.5618	Remote Similarity	NPC47230
0.5618	Remote Similarity	NPC53240
0.5618	Remote Similarity	NPC17143
0.5612	Remote Similarity	NPC130898
0.5612	Remote Similarity	NPC474973
0.5612	Remote Similarity	NPC474804

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

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

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

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Structure MOL file
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