SCS-C000538

eurotiumide E

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

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: 10.1016/j.tet.2014.08.055 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.4 Da

Threshold ≤ 500

ALogP

4.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H26O5

Molecular Weight:

346.4000 Da

SMILES:

CCC/C=C/[C@@H]1OC(=O)c2c(O)c(CC=C(C)C)cc(O)c2[C@@H]1OC

InChIKey:

                        CFSCKWTUQVLIEG-YUNHCNHMSA-N
                        
                    

InChI:

InChI=1S/C20H26O5/c1-5-6-7-8-15-19(24-4)16-14(21)11-13(10-9-12(2)3)18(22)17(16)20(23)25-15/h7-9,11,15,19,21-22H,5-6,10H2,1-4H3/b8-7+/t15-,19+/m0/s1

Calculated Properties

ALogP:

4.189 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000538

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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