SCS-C002152

3,4-dihydro-3-hydroxy-3-methyl-4-methoxy-1H-2-benzopyran-1-one

Chemical Structure

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Download: SDF SMILES

Source Information

Microsphaeropsis sp. RA10-14 (endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Didymellaceae Genus Microsphaeropsis Species NA

Weizhou Island · 21.03°N, 109.07°E (approx.)

2015.

Drug-likeness (Lipinski Ro5)

Molecular Weight

208.0 Da

Threshold ≤ 500

ALogP

1.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H12O4

Molecular Weight:

208.0000 Da

SMILES:

COc1ccc2c(c1)C[C@](C)(O)OC2=O

InChIKey:

                        BKICTGHUTRVHHR-LLVKDONJSA-N
                        
                    

InChI:

InChI=1S/C11H12O4/c1-11(13)6-7-5-8(14-2)3-4-9(7)10(12)15-11/h3-5,13H,6H2,1-2H3/t11-/m1/s1

Calculated Properties

ALogP:

1.117 lipophilicity

TPSA:

55.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002152

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antibacterial	MIC	multiple bacteria strains	0.78–3.13 μg/mL	—
Antifungal	MIC	Candida albicans	1.56 μg/mL	—

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