SCS-C006160

epicolactone

Pathway: Terpenoids

Chemical Structure

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Source Information

Mycosphaerella sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Mycosphaerellales Family Mycosphaerellaceae Genus Mycosphaerella Species Mycosphaerella sp.

South China Sea

DOI: 10.3390/md17080483 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.3 Da

Threshold ≤ 500

ALogP

-0.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H16O8

Molecular Weight:

348.3070 Da

SMILES:

CC1=C(O)C(=O)[C@H]2[C@]3(O)C(=O)C(O)=C(C)[C@]24COC(=O)[C@@]42COC[C@]123

InChIKey:

                        MDXYLODIRJHEHM-AXMLXZGRSA-N
                        
                    

InChI:

InChI=1S/C17H16O8/c1-6-9(19)12(21)17(23)11-10(20)8(18)7(2)15(17)4-24-5-16(15)13(22)25-3-14(6,11)16/h11,18-19,23H,3-5H2,1-2H3/t11-,14-,15+,16+,17+/m1/s1

Calculated Properties

ALogP:

-0.277 lipophilicity

TPSA:

130.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.5882 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006160

NPClassifier Pathway:

Terpenoids

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
Enzyme inhibition	IC50	α-glucosidase	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md17080483 Marine Drugs
Antioxidant	EC50	DPPH radical	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md17080483 Marine Drugs

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