SCS-C004740

coniochaetone J

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

Penicillium oxalicum (deep-sea fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium oxalicum

South China Sea

DOI: 10.1246/cl.140138 · Chem. Lett

Drug-likeness (Lipinski Ro5)

Molecular Weight

262.3 Da

Threshold ≤ 500

ALogP

1.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H14O5

Molecular Weight:

262.2610 Da

SMILES:

COC1CCc2oc3cc(CO)cc(O)c3c(=O)c21

InChIKey:

                        NODVYAMNFTVHRK-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H14O5/c1-18-9-2-3-10-13(9)14(17)12-8(16)4-7(6-15)5-11(12)19-10/h4-5,9,15-16H,2-3,6H2,1H3

Calculated Properties

ALogP:

1.625 lipophilicity

TPSA:

79.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004740

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: CMNPD24762

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds