SCS-C001168

8-hydroxy-pregaliellalactone B

Chemical Structure

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Source Information

Phoma sp. SYSU-SK-7 (fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Didymellaceae Genus Phoma Species NA

Beibu Gulf

DOI: 10.1016/j.fitote.2019.104369 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

196.2 Da

Threshold ≤ 500

ALogP

1.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H16O3

Molecular Weight:

196.2460 Da

SMILES:

C=CCC[C@H]1C=C([C@@H](O)CC)C(=O)O1

InChIKey:

                        HGZDGKOKKUFJII-WPRPVWTQSA-N
                        
                    

InChI:

InChI=1S/C11H16O3/c1-3-5-6-8-7-9(10(12)4-2)11(13)14-8/h3,7-8,10,12H,1,4-6H2,2H3/t8-,10-/m0/s1

Calculated Properties

ALogP:

1.575 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001168

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
Enzyme inhibition	IC50	α-glucosidase	40.8 μM	10.1016/j.fitote.2019.104369 Fitoterapia

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