SCS-C004813

stemphol

Pathway: Polyketides Superclass: Aromatic polyketides Class: Catechols with side chains

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

Stemphylium sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Stemphylium Species NA

South China Sea

DOI: 10.1038/ja.2015.16 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.4 Da

Threshold ≤ 500

ALogP

4.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O2

Molecular Weight:

236.3550 Da

SMILES:

CCCCCc1cc(O)c(CCCC)c(O)c1

InChIKey:

                        CZZVTNRWOQFMEU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H24O2/c1-3-5-7-8-12-10-14(16)13(9-6-4-2)15(17)11-12/h10-11,16-17H,3-9H2,1-2H3

Calculated Properties

ALogP:

4.173 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004813

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Catechols with side chains

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26377

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds