SCS-C000889

stachyline I

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

Penicillium sp. SCSIO 41411 (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Gaoqiao Mangrove · 21.573° N, 109.767° E

DOI: 10.3390/md21060327 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

250.3 Da

Threshold ≤ 500

ALogP

1.72

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:

250.2900 Da

SMILES:

COC(=O)Cc1ccc(OC/C=C(\C)CO)cc1

InChIKey:

                        MNQZSAQTFCZHAG-YRNVUSSQSA-N
                        
                    

InChI:

InChI=1S/C14H18O4/c1-11(10-15)7-8-18-13-5-3-12(4-6-13)9-14(16)17-2/h3-7,15H,8-10H2,1-2H3/b11-7+

Calculated Properties

ALogP:

1.720 lipophilicity

TPSA:

55.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000889

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
Enzyme inhibition	inhibition	AChE	50.0 μM	10.3390/md21060327 Marine Drugs

Back to Compounds