SCS-C000066

3-acetyl-7-methoxychromen-2-one

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

Chemical Structure

Structure of 3-acetyl-7-methoxychromen-2-one

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

N/A

South China Sea

DOI: 10.3390/md8041094 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

218.2 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:

C12H10O4

Molecular Weight:

218.2000 Da

SMILES:

COc1ccc2cc(C(C)=O)c(=O)oc2c1

InChIKey:

                        HJRFKKRMCGZIOA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H10O4/c1-7(13)10-5-8-3-4-9(15-2)6-11(8)16-12(10)14/h3-6H,1-2H3

Calculated Properties

ALogP:

2.004 lipophilicity

TPSA:

56.51 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000066

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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