NPASS Natural Product

Natural Product: NPC225022

Natural Product ID:	NPC225022
Common Name:	(R,Z)-4-Bromo-5-(Bromomethylene)-3-(1-Hydroxybutyl)Furan-2(5H)-One
IUPAC Name:	(5Z)-4-bromo-5-(bromomethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one
Synonyms:
Molecular Formula:	C9H10Br2O3
Standard InCHIKey:	GWLDADMCKOCKLF-WEWOIACBSA-N
Standard InCHI:	InChI=1S/C9H10Br2O3/c1-2-3-5(12)7-8(11)6(4-10)14-9(7)13/h4-5,12H,2-3H2,1H3/b6-4-/t5-/m1/s1
Canonical SMILES:	CCC[C@H](C1=C(Br)/C(=C/Br)/OC1=O)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
NPO14524	Delisea pulchra	Species	Bonnemaisoniaceae	Eukaryota				PMID[16933872]

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Biological Activity

Activity Type	# Activity
ED50	6
IC50	4
Others	7

Activity Type	# Activity
Cell Line	6
Organism	7
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	=	0.3	ug/ml	17194827
NPT133	Cell Line	ZR-75-1	Homo sapiens	ED50	<	0.1	ug/ml	20038618
NPT1513	Organism	Mycobacterium avium	Mycobacterium avium	IC50	=	350000	nM	16643040
NPT2	Others	Unspecified		IC50	=	76000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	600	nM	15808466
NPT2	Others	Unspecified		Activity	=	3.4	%	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	1500	nM	10650087
NPT3085	Organism	Penicillium oxalicum	Penicillium oxalicum	IZ	=	27	mm	19104021
NPT3085	Organism	Penicillium oxalicum	Penicillium oxalicum	IZ	=	20	mm	DrugMatrix in vitro pharmacology data
NPT3085	Organism	Penicillium oxalicum	Penicillium oxalicum	IZ	=	6	mm	18417256

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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 NPC225022 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	95
0.1-0.2	1171
0.2-0.3	5452
0.3-0.4	14073
0.4-0.5	7242
0.5-0.6	2318
0.6-0.7	495
0.7-0.8	26
0.8-0.85	7
0.85-0.9	2
0.9-0.95	6
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.631	Remote Similarity	NPC238948
0.631	Remote Similarity	NPC329890
0.631	Remote Similarity	NPC474705
0.6316	Remote Similarity	NPC2882
0.6316	Remote Similarity	NPC32552

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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 NPC225022 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	115
0.1-0.2	2266
0.2-0.3	4263
0.3-0.4	1936
0.4-0.5	496
0.5-0.6	81
0.6-0.7	4
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
0.56	Remote Similarity	NPD6927	Phase 3
0.5619	Remote Similarity	NPD7632	Discontinued
0.5631	Remote Similarity	NPD4225	Approved
0.5652	Remote Similarity	NPD4252	Approved
0.5652	Remote Similarity	NPD5790	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	6475696
ChEMBL	CHEMBL501176
ZINC

Physicochemical Properties

Molecular Weight:	323.90
ALogP:	-0.0021
MLogP:	1.9
XLogP:	3.338
# Rotatable Bonds:	7
Polar Surface Area:	46.53
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	14

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