SCS-C004422

eurotiumin D

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Simple indole 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

228.3 Da

Threshold ≤ 500

ALogP

2.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16N2O

Molecular Weight:

228.2950 Da

SMILES:

C=CC(C)(C)c1[nH]c2ccccc2c1C(N)=O

InChIKey:

                        NHSHMCBGMNXSIT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H16N2O/c1-4-14(2,3)12-11(13(15)17)9-7-5-6-8-10(9)16-12/h4-8,16H,1H2,2-3H3,(H2,15,17)

Calculated Properties

ALogP:

2.730 lipophilicity

TPSA:

58.88 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004422

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Simple indole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30538

Biological Activity Data

No bioactivity data available for this compound.

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