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(2,2-Dimethyl-2H-chromen-6-yl)acetic Acid Methyl Ester

ID: ALA2229477

Chembl Id: CHEMBL2229477

Cas Number: 850785-06-7

PubChem CID: 46918460

Max Phase: Preclinical

Molecular Formula: C14H16O3

Molecular Weight: 232.28

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)Cc1ccc2c(c1)C=CC(C)(C)O2

Standard InChI: InChI=1S/C14H16O3/c1-14(2)7-6-11-8-10(9-13(15)16-3)4-5-12(11)17-14/h4-8H,9H2,1-3H3

Standard InChI Key: UCTAFNVZZHZYCV-UHFFFAOYSA-N

Parent:

ALA2229477
2,2-Dimethyl-2H-1-benzopyran-6-acetic acid methyl ester

Botrytis cinerea (4183 Activities)

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

Colletotrichum fragariae (147 Activities)

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

Agrostis stolonifera (91 Activities)

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

Lactuca sativa (1092 Activities)

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

Coptotermes formosanus (677 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: 232.28	Molecular Weight (Monoisotopic): 232.1099	AlogP: 2.59	#Rotatable Bonds: 2
Polar Surface Area: 35.53	Molecular Species: NEUTRAL	HBA: 3	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 3	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 2.66	CX LogD: 2.66
Aromatic Rings: 1	Heavy Atoms: 17	QED Weighted: 0.74	Np Likeness Score: 1.54

1. Meepagala KM, Schrader KK, Burandt CL, Wedge DE, Duke SO.. (2010) New class of algicidal compounds and fungicidal activities derived from a chromene amide of Amyris texana., 58 (17): [PMID:20695429] [10.1021/jf101626g]
2. Meepagala KM, Osbrink W, Burandt C, Lax A, Duke SO.. (2011) Natural-product-based chromenes as a novel class of potential termiticides., 67 (11): [PMID:21560225] [10.1002/ps.2196]

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