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2,2-dimethyl-2H-1-benzopyran-6-carboxylic acid

ID: ALA469159

Chembl Id: CHEMBL469159

Cas Number: 34818-56-9

PubChem CID: 5319235

Max Phase: Preclinical

Molecular Formula: C12H12O3

Molecular Weight: 204.22

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(C)C=Cc2cc(C(=O)O)ccc2O1

Standard InChI: InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14)

Standard InChI Key: AXICIBPYBONRSP-UHFFFAOYSA-N

APP Tclin Amyloid-beta A4 protein (8510 Activities)

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

Cladosporium cladosporioides (101 Activities)

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

Cladosporium sphaerospermum (47 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: Yes	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: 204.22	Molecular Weight (Monoisotopic): 204.0786	AlogP: 2.57	#Rotatable Bonds: 1
Polar Surface Area: 46.53	Molecular Species: ACID	HBA: 2	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.30	CX Basic pKa:	CX LogP: 2.53	CX LogD: -0.43
Aromatic Rings: 1	Heavy Atoms: 15	QED Weighted: 0.76	Np Likeness Score: 1.81

1. Lago JH, Ramos CS, Casanova DC, Morandim Ade A, Bergamo DC, Cavalheiro AJ, Bolzani Vda S, Furlan M, Guimarães EF, Young MC, Kato MJ.. (2004) Benzoic acid derivatives from Piper species and their fungitoxic activity against Cladosporium cladosporioides and C. sphaerospermum., 67 (11): [PMID:15568762] [10.1021/np030530j]
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]
3. Kwon J, Seo YH, Lee JE, Seo EK, Li S, Guo Y, Hong SB, Park SY, Lee D.. (2015) Spiroindole Alkaloids and Spiroditerpenoids from Aspergillus duricaulis and Their Potential Neuroprotective Effects., 78 (11): [PMID:26517152] [10.1021/acs.jnatprod.5b00508]

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