SCS-C004080

phenethyl 5-hydroxy-4-oxohexanoate

Chemical Structure

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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

Arthrinium arundinis (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Apiosporaceae Genus Apiospora Species Apiospora arundinis

Xisha Islands

DOI: 10.1080/10286020.2016.1272103 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

250.3 Da

Threshold ≤ 500

ALogP

1.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H18O4

Molecular Weight:

250.2940 Da

SMILES:

CC(O)C(=O)CCC(=O)OCCc1ccccc1

InChIKey:

                        CBRTUJLHRMPSSF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H18O4/c1-11(15)13(16)7-8-14(17)18-10-9-12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3

Calculated Properties

ALogP:

1.502 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004080

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 CMNPD: CMNPD28709

Biological Activity Data

No bioactivity data available for this compound.

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