SCS-C001173

ascomfuran C

Pathway: Polyketides Superclass: Cyclic polyketides Class: Phthalide derivatives

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

Ascomycota sp. SK2YWS-L (fungus)

Kingdom Fungi Phylum Ascomycota Class NA Order NA Family NA Genus NA Species NA

Beibu Gulf

DOI: 10.1016/j.tet.2017.12.057 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

340.4 Da

Threshold ≤ 500

ALogP

3.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H20O5

Molecular Weight:

340.4000 Da

SMILES:

CC(C)=CCc1ccc(O)c(C2OC(=O)c3c(O)cc(C)cc32)c1O

InChIKey:

                        ALQPPAOVZNSJLR-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H20O5/c1-10(2)4-5-12-6-7-14(21)17(18(12)23)19-13-8-11(3)9-15(22)16(13)20(24)25-19/h4,6-9,19,21-23H,5H2,1-3H3

Calculated Properties

ALogP:

3.880 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001173

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Phthalide derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds