SCS-C004616

2-methoxyl cordyol C

Pathway: Polyketides Superclass: Diphenyl ethers (DPEs) Class: Fungal DPEs

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Parengyodontium album (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Cordycipitaceae Genus Parengyodontium Species Parengyodontium album

South China Sea

DOI: 10.3390/md12125902 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

260.3 Da

Threshold ≤ 500

ALogP

3.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H16O4

Molecular Weight:

260.2890 Da

SMILES:

COc1c(O)cc(C)cc1Oc1cc(C)cc(O)c1

InChIKey:

                        KPIPKUMFYNJSQN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H16O4/c1-9-4-11(16)8-12(5-9)19-14-7-10(2)6-13(17)15(14)18-3/h4-8,16-17H,1-3H3

Calculated Properties

ALogP:

3.515 lipophilicity

TPSA:

58.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004616

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Diphenyl ethers (DPEs)

NPClassifier Class:

Fungal DPEs

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24552

Biological Activity Data

No bioactivity data available for this compound.

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