SCS-C002917

coryoctalactone E

Pathway: Polyketides

Chemical Structure

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Source Information

Corynespora cassiicola (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Corynesporascaceae Genus Corynespora Species Corynespora cassiicola

Hainan Island

DOI: 10.1016/j.tetlet.2013.09.112 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.3 Da

Threshold ≤ 500

ALogP

1.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16O6

Molecular Weight:

304.2980 Da

SMILES:

C[C@@H](O)C/C=C/C1=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1

InChIKey:

                        ZNTHRAKVMVVXDE-KCMBNCOXSA-N
                        
                    

InChI:

InChI=1S/C16H16O6/c1-9(17)3-2-4-12-8-14(20)16-10(6-15(21)22-12)5-11(18)7-13(16)19/h2,4-5,7-9,17-19H,3,6H2,1H3/b4-2+,12-8-/t9-/m1/s1

Calculated Properties

ALogP:

1.591 lipophilicity

TPSA:

104.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002917

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 CMNPD: CMNPD23570

Biological Activity Data

No bioactivity data available for this compound.

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