SCS-C004791

eurotiumin E

Pathway: Alkaloids

Chemical Structure

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Source Information

Eurotium sp. (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Eurotium Species NA

South China Sea

DOI: 10.3390/md16040136 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

334.4 Da

Threshold ≤ 500

ALogP

3.98

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H22N2O2

Molecular Weight:

334.4190 Da

SMILES:

COc1ccc(Cc2ncc(Cc3ccc(OC)cc3)c(C)n2)cc1

InChIKey:

                        DXMDSFKCKVSFDH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H22N2O2/c1-15-18(12-16-4-8-19(24-2)9-5-16)14-22-21(23-15)13-17-6-10-20(25-3)11-7-17/h4-11,14H,12-13H2,1-3H3

Calculated Properties

ALogP:

3.984 lipophilicity

TPSA:

44.24 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2381 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004791

NPClassifier Pathway:

Alkaloids

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: CMNPD30539

Biological Activity Data

No bioactivity data available for this compound.

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