SCS-C004055

corynechromone E

Pathway: Polyketides Superclass: Chromanes Class: Chromones

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

Corynespora cassiicola (NA)

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

Xisha Islands

DOI: 10.1021/np5009152 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.3 Da

Threshold ≤ 500

ALogP

1.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16O6

Molecular Weight:

280.2760 Da

SMILES:

C[C@H](O)C[C@H]1CC(=O)c2c(CC(=O)O)cc(O)cc2O1

InChIKey:

                        VMBNMKOHRHPMEP-XVKPBYJWSA-N
                        
                    

InChI:

InChI=1S/C14H16O6/c1-7(15)2-10-6-11(17)14-8(4-13(18)19)3-9(16)5-12(14)20-10/h3,5,7,10,15-16H,2,4,6H2,1H3,(H,18,19)/t7-,10-/m0/s1

Calculated Properties

ALogP:

1.124 lipophilicity

TPSA:

104.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004055

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25993

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds