NPASS Natural Product

Natural Product: NPC272487

Natural Product ID:	NPC272487
Common Name:	Acetyl Sumiki's Acid
IUPAC Name:	5-(acetyloxymethyl)furan-2-carboxylic acid
Synonyms:	Acetyl Sumiki's acid
Molecular Formula:	C8H8O5
Standard InCHIKey:	VEHIMKWMEKVUMD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H8O5/c1-5(9)12-4-6-2-3-7(13-6)8(10)11/h2-3H,4H2,1H3,(H,10,11)
Canonical SMILES:	CC(=O)OCc1ccc(o1)C(=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
NPO25146	Epicoccum sp.	Species	Didymellaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	7	mm	11325242
NPT2709	Organism	Bacillus subtilis subsp. subtilis str. 168	Bacillus subtilis subsp. subtilis str. 168	IZ	=	7	mm	11325242

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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 NPC272487 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	213
0.1-0.2	1284
0.2-0.3	4512
0.3-0.4	7847
0.4-0.5	5596
0.5-0.6	5950
0.6-0.7	5289
0.7-0.8	185
0.8-0.85	7
0.85-0.9	3
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6993	Remote Similarity	NPC301233
0.6993	Remote Similarity	NPC163029
0.7	Intermediate Similarity	NPC471817
0.7	Intermediate Similarity	NPC473982
0.7	Intermediate Similarity	NPC211811

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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 NPC272487 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	210
0.1-0.2	896
0.2-0.3	2498
0.3-0.4	2905
0.4-0.5	1701
0.5-0.6	750
0.6-0.7	194
0.7-0.8	6
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6	Remote Similarity	NPD7054	Approved
0.6	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6011	Remote Similarity	NPD4466	Phase 1
0.6012	Remote Similarity	NPD3451	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	10330015
ChEMBL	CHEMBL464357
ZINC

Physicochemical Properties

Molecular Weight:	184.04
ALogP:	-0.4635
MLogP:	1.79
XLogP:	0.748
# Rotatable Bonds:	6
Polar Surface Area:	76.74
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	13

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