NPASS Natural Product

Natural Product: NPC75134

Natural Product ID:	NPC75134
Common Name:	4-Hydroxy-5-Methylfuran-3-One
IUPAC Name:	4-hydroxy-5-methylfuran-3-one
Synonyms:
Molecular Formula:	C5H6O3
Standard InCHIKey:	DLVYTANECMRFGX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
Canonical SMILES:	O=C1COC(=C1O)C
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
NPO32096	Streptomyces gt5/020	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
Potency	3

Activity Type	# Activity
Others	3

Target ID	Target Type	Target Name	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified	Potency	86.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	54947.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	38570.8	nM	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 NPC75134 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	180
0.1-0.2	5430
0.2-0.3	18269
0.3-0.4	6062
0.4-0.5	852
0.5-0.6	82
0.6-0.7	12
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8913	High Similarity	NPC107703
0.766	Intermediate Similarity	NPC158853
0.6939	Remote Similarity	NPC110396
0.6735	Remote Similarity	NPC106547
0.6596	Remote Similarity	NPC2741
0.6491	Remote Similarity	NPC319423
0.6379	Remote Similarity	NPC187770
0.6364	Remote Similarity	NPC327103
0.6364	Remote Similarity	NPC116366
0.625	Remote Similarity	NPC135537
0.6129	Remote Similarity	NPC475618
0.6111	Remote Similarity	NPC220191
0.6042	Remote Similarity	NPC200147
0.6	Remote Similarity	NPC22329
0.5965	Remote Similarity	NPC129710
0.5932	Remote Similarity	NPC474825
0.5926	Remote Similarity	NPC313553
0.5789	Remote Similarity	NPC474805
0.5789	Remote Similarity	NPC168521
0.5763	Remote Similarity	NPC230296
0.569	Remote Similarity	NPC317796
0.5672	Remote Similarity	NPC94488
0.5645	Remote Similarity	NPC130953
0.5636	Remote Similarity	NPC477778
0.5625	Remote Similarity	NPC471611
0.5614	Remote Similarity	NPC229046
0.5614	Remote Similarity	NPC137396
0.5614	Remote Similarity	NPC46565
0.5606	Remote Similarity	NPC251429

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC75134 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	408
0.1-0.2	5742
0.2-0.3	2455
0.3-0.4	503
0.4-0.5	37
0.5-0.6	10
0.6-0.7	3
0.7-0.8	3
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
0.766	Intermediate Similarity	NPD9090	Phase 3
0.7021	Intermediate Similarity	NPD9297	Discontinued
0.7021	Intermediate Similarity	NPD9091	Suspended
0.6491	Remote Similarity	NPD9118	Approved
0.6379	Remote Similarity	NPD69	Approved
0.6379	Remote Similarity	NPD9119	Approved
0.5818	Remote Similarity	NPD3169	Phase 2
0.5692	Remote Similarity	NPD3704	Approved
0.5645	Remote Similarity	NPD9120	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	4564493
ChEMBL	CHEMBL3182150
ZINC

Physicochemical Properties

Molecular Weight:	114.03
ALogP:	-0.7223
MLogP:	1.68
XLogP:	0.504
# Rotatable Bonds:	2
Polar Surface Area:	46.53
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	8

Download Data

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Structure MOL file
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