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3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxo-2,5-dihydrofuran-2-yl acetate

ID: ALA2230200

Chembl Id: CHEMBL2230200

PubChem CID: 57218398

Max Phase: Preclinical

Molecular Formula: C13H16O6

Molecular Weight: 268.26

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C(C(C)C(C)=O)C1(OC(C)=O)OC(=O)C=C1OC

Standard InChI: InChI=1S/C13H16O6/c1-7(9(3)14)8(2)13(18-10(4)15)11(17-5)6-12(16)19-13/h6-7H,2H2,1,3-5H3

Standard InChI Key: MNZYWYKDSAVJSR-UHFFFAOYSA-N

Parent:

ALA2230200
[3-Methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate

Xanthomonas campestris (200 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bacillus subtilis (32866 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cirsium arvense (30 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Elymus repens (18 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 268.26	Molecular Weight (Monoisotopic): 268.0947	AlogP: 1.11	#Rotatable Bonds: 5
Polar Surface Area: 78.90	Molecular Species: NEUTRAL	HBA: 6	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 1.26	CX LogD: 1.26
Aromatic Rings: 0	Heavy Atoms: 19	QED Weighted: 0.55	Np Likeness Score: 1.63

1. Evidente A, Berestetskiy A, Cimmino A, Tuzi A, Superchi S, Melck D, Andolfi A.. (2009) Papyracillic acid, a phytotoxic 1,6-dioxaspiro[4,4]nonene produced by Ascochyta agropyrina Var. nana, a potential mycoherbicide for Elytrigia repens biocontrol., 57 (23): [PMID:19891481] [10.1021/jf903499y]

Source(1):