SCS-C005785

Eutypetide J

Pathway: Polyketides

Chemical Structure

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Source Information

Eutypella sp. F0219 (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Diatrypaceae Genus Eutypella Species NA

South China Sea · -75m · 114.6609°E, 21.5942°N

DOI: 10.1021/acs.jnatprod.6c00095 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

324.3 Da

Threshold ≤ 500

ALogP

-0.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20O7

Molecular Weight:

324.3290 Da

SMILES:

C[C@H]1[C@H]2C(=O)[C@@H](O)CCC(=O)O[C@H](C)[C@H]3OC(=O)C(=C[C@@H]1O)[C@@H]32

InChIKey:

                        HSHKTEIKILODPP-VEVRNFFISA-N
                        
                    

InChI:

InChI=1S/C16H20O7/c1-6-10(18)5-8-13-12(6)14(20)9(17)3-4-11(19)22-7(2)15(13)23-16(8)21/h5-7,9-10,12-13,15,17-18H,3-4H2,1-2H3/t6-,7-,9+,10+,12-,13-,15-/m1/s1

Calculated Properties

ALogP:

-0.263 lipophilicity

TPSA:

110.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005785

NPClassifier Pathway:

Polyketides

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

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Anti-inflammatory	inhibition	NO production in LPS-activated BV2 microglial cells	20.0 μM	10.1021/acs.jnatprod.6c00095 Journal of Natural Products
Other specified activity	IC50	cytotoxicity	> 40.0 μM	10.1021/acs.jnatprod.6c00095 Journal of Natural Products

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