SCS-C005784

Eutypetide I

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

340.3 Da

Threshold ≤ 500

ALogP

0.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20O8

Molecular Weight:

340.3280 Da

SMILES:

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

InChIKey:

                        WYFFQGDIQYPQNT-HHMMEZSASA-N
                        
                    

InChI:

InChI=1S/C16H20O8/c1-7-3-4-9-13(12(7)15(20)21)14(24-16(9)22)8(2)23-11(19)6-5-10(17)18/h3-4,7-9,12-14H,5-6H2,1-2H3,(H,17,18)(H,20,21)/t7-,8-,9-,12-,13-,14-/m1/s1

Calculated Properties

ALogP:

0.847 lipophilicity

TPSA:

127.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005784

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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	—	NO production in LPS-activated BV2 microglial cells	Inhibitory effect on NO production in LPS-activated BV2 microglial cells	10.1021/acs.jnatprod.6c00095 Journal of Natural Products

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