NPASS Natural Product

Natural Product: NPC473674

Natural Product ID:	NPC473674
Common Name:	1,1,2-Tribromonon-1-En-3-One
IUPAC Name:	1,1,2-tribromonon-1-en-3-one
Synonyms:
Molecular Formula:	C9H13Br3O
Standard InCHIKey:	MUTVKAVCFPCTJE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H13Br3O/c1-2-3-4-5-6-7(13)8(10)9(11)12/h2-6H2,1H3
Canonical SMILES:	CCCCCCC(=O)C(=C(Br)Br)Br
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
NPO14524	Delisea pulchra	Species	Bonnemaisoniaceae	Eukaryota				PMID[16933872]

Biological Activity

Activity Type	# Activity
ED50	13
IC50	1
Others	4

Activity Type	# Activity
Cell Line	9
Organism	4
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	ED50	>	20	ug/ml	13678412
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	>	20	ug/ml	8946744
NPT168	Cell Line	P388	Mus musculus	ED50	>	5	ug/ml	19969457
NPT3085	Organism	Penicillium oxalicum	Penicillium oxalicum	IZ	=	10	mm	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	>	50	%	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>=	200000	nM	10924160
NPT91	Cell Line	KB	Homo sapiens	ED50	>	20	ug/ml	26091285
NPT2	Others	Unspecified		ED50	>	20	ug/ml	10096861
NPT3085	Organism	Penicillium oxalicum	Penicillium oxalicum	IZ	=	5	mm	15921421
NPT91	Cell Line	KB	Homo sapiens	ED50	>	20	ug/ml	18838581
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	>	50	%	15730256
NPT762	Cell Line	A-431	Homo sapiens	ED50	>	20	ug/ml	24485782
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	>	20	ug/ml	24721832
NPT2	Others	Unspecified		ED50	>	20	ug/ml	1336040
NPT2	Others	Unspecified		ED50	>	20	ug/ml	19654408
NPT453	Cell Line	HT-1080	Homo sapiens	ED50	>	20	ug/ml	26034885
NPT133	Cell Line	ZR-75-1	Homo sapiens	ED50	>	20	ug/ml	20045651
NPT2	Others	Unspecified		ED50	>	20	ug/ml	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 NPC473674 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	146
0.1-0.2	11066
0.2-0.3	13651
0.3-0.4	5127
0.4-0.5	747
0.5-0.6	129
0.6-0.7	22
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7255	Intermediate Similarity	NPC473784
0.6977	Remote Similarity	NPC220061
0.65	Remote Similarity	NPC42403
0.65	Remote Similarity	NPC196434
0.65	Remote Similarity	NPC79887
0.65	Remote Similarity	NPC29561
0.65	Remote Similarity	NPC222997
0.65	Remote Similarity	NPC153439
0.65	Remote Similarity	NPC4962
0.65	Remote Similarity	NPC221192
0.6341	Remote Similarity	NPC168982
0.625	Remote Similarity	NPC295442
0.625	Remote Similarity	NPC198118
0.625	Remote Similarity	NPC38859
0.619	Remote Similarity	NPC76608
0.619	Remote Similarity	NPC268596
0.619	Remote Similarity	NPC225318
0.619	Remote Similarity	NPC149101
0.619	Remote Similarity	NPC16578
0.6154	Remote Similarity	NPC145311
0.6098	Remote Similarity	NPC158107
0.6038	Remote Similarity	NPC474391
0.6	Remote Similarity	NPC25771
0.5926	Remote Similarity	NPC477458
0.5897	Remote Similarity	NPC66624
0.5833	Remote Similarity	NPC48930
0.58	Remote Similarity	NPC292463
0.5769	Remote Similarity	NPC236355
0.5769	Remote Similarity	NPC4079
0.5769	Remote Similarity	NPC100380
0.5769	Remote Similarity	NPC14917
0.575	Remote Similarity	NPC79591
0.5745	Remote Similarity	NPC155880
0.5745	Remote Similarity	NPC92863
0.5741	Remote Similarity	NPC116906
0.5714	Remote Similarity	NPC474141
0.566	Remote Similarity	NPC324812
0.5652	Remote Similarity	NPC301919
0.5636	Remote Similarity	NPC236623

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473674 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	335
0.1-0.2	6393
0.2-0.3	2014
0.3-0.4	366
0.4-0.5	48
0.5-0.6	5
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	44583903
ChEMBL	CHEMBL448764
ZINC

Physicochemical Properties

Molecular Weight:	373.85
ALogP:	0.7893
MLogP:	2.01
XLogP:	5.201
# Rotatable Bonds:	10
Polar Surface Area:	17.07
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	13

Download Data

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