SCS-C002088

talacyanol A

Pathway: Polyketides

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

Talaromyces cyanescens (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species Talaromyces cyanescens

South China Sea

DOI: 10.3390/molecules26040836 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

196.2 Da

Threshold ≤ 500

ALogP

0.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H16O3

Molecular Weight:

196.2400 Da

SMILES:

C/C=C\C(C=O)=C/C=C/[C@@H](O)[C@@H](C)O

InChIKey:

                        PNXFFHJDTJJMLS-SBNDOZJMSA-N
                        
                    

InChI:

InChI=1S/C11H16O3/c1-3-5-10(8-12)6-4-7-11(14)9(2)13/h3-9,11,13-14H,1-2H3/b5-3-,7-4+,10-6+/t9-,11-/m1/s1

Calculated Properties

ALogP:

0.986 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002088

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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	GI50	PC-3 cells	54.1μM GI50	10.3390/molecules26040836 Molecules

Back to Compounds