SCS-C000067

3-acetyl-7-(3-methylbut-2-enoxy)chromen-2-one

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

Chemical Structure

Structure of 3-acetyl-7-(3-methylbut-2-enoxy)chromen-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.

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Source Information

N/A

South China Sea

DOI: 10.3390/md8041094 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

272.3 Da

Threshold ≤ 500

ALogP

3.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16O4

Molecular Weight:

272.2900 Da

SMILES:

CC(=O)c1cc2ccc(OCC=C(C)C)cc2oc1=O

InChIKey:

                        XUYLALBRLUKVDQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H16O4/c1-10(2)6-7-19-13-5-4-12-8-14(11(3)17)16(18)20-15(12)9-13/h4-6,8-9H,7H2,1-3H3

Calculated Properties

ALogP:

3.341 lipophilicity

TPSA:

56.51 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000067

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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