SCS-C001453

Homononactic acid

Chemical Structure

Loading 3D structure...

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

Streptomyces sp. SCSIO 66814 (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

South China Sea

DOI: 10.3390/md22040181 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

216.3 Da

Threshold ≤ 500

ALogP

1.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H20O4

Molecular Weight:

216.2700 Da

SMILES:

CC[C@H](O)CC1CCC([C@@H](C)C(=O)O)O1

InChIKey:

                        HTCUURQJNZBKIA-XHHQTKHESA-N
                        
                    

InChI:

InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t7-,8+,9?,10?/m1/s1

Calculated Properties

ALogP:

1.416 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.9091 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001453

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
Inactive / negative	—	—	inactive	10.3390/md22040181 Marine Drugs

Back to Compounds