SCS-C004816

xyloketal E

Pathway: Polyketides Superclass: Cyclic 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

Xylaria sp. (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Xylaria Species NA

South China Sea

DOI: 10.1021/jo015522r · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

444.6 Da

Threshold ≤ 500

ALogP

4.53

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H36O6

Molecular Weight:

444.5680 Da

SMILES:

C[C@H]1CO[C@@](C)(c2c(O)c3c(c4c2O[C@@]2(C)OC[C@H](C)[C@H]2C4)O[C@@]2(C)OC[C@H](C)[C@H]2C3)C1

InChIKey:

                        ZNYRREFJIKRTIT-LJJJLYAGSA-N
                        
                    

InChI:

InChI=1S/C26H36O6/c1-13-9-24(4,28-10-13)20-21(27)16-7-18-14(2)11-29-25(18,5)31-22(16)17-8-19-15(3)12-30-26(19,6)32-23(17)20/h13-15,18-19,27H,7-12H2,1-6H3/t13-,14+,15+,18-,19-,24-,25-,26-/m1/s1

Calculated Properties

ALogP:

4.531 lipophilicity

TPSA:

66.38 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (1 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004816

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD11672

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds