SCS-C002304

gamma-stearolactone

Pathway: Fatty acids Superclass: Fatty esters Class: Lactones

Chemical Structure

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Download: SDF SMILES

Source Information

Stysanus like 2492 (mangrove endophytic fungus)

Original source name: Stysanus like sp. 2492

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Stysanus Species Stysanus like

Hong Kong

Chemical Research and Application,2006,17(6),790-793.

Drug-likeness (Lipinski Ro5)

Molecular Weight

282.5 Da

Threshold ≤ 500

ALogP

5.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C18H34O2

Molecular Weight:

282.5000 Da

SMILES:

CCCCCCCCCCCCCCC1CCC(=O)O1

InChIKey:

                        GYDWWIHJZSCRGV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(19)20-17/h17H,2-16H2,1H3

Calculated Properties

ALogP:

5.783 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.9444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002304

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty esters

NPClassifier Class:

Lactones

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	hTOPⅠ,Bel-7402,NCI-H460	> 100.0 μg/mL	—

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