SCS-C000065

3-acetylchromen-2-one

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Simple coumarins

Chemical Structure

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Source Information

N/A

South China Sea

DOI: 10.3390/md8041094 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

188.2 Da

Threshold ≤ 500

ALogP

2.00

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H8O3

Molecular Weight:

188.1800 Da

SMILES:

CC(=O)c1cc2ccccc2oc1=O

InChIKey:

                        CSPIFKKOBWYOEX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3

Calculated Properties

ALogP:

1.996 lipophilicity

TPSA:

47.28 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0909 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000065

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Simple coumarins

Glycoside:

NPClassifier Status:

Classified

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
Antitumor	IC50	KB, KBv200, MCF-7, MCF-7/adr, A549	> 50.0 μM	10.3390/md8041094 Marine Drugs

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