SCS-C002084

gliorosein

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Lopadostoma pouzarii 168CLC-57.3 (sponge)

Original source name: Lopadostoma pouzarii strain 168CLC-57.3

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Lopadostoma Species Lopadostoma pouzarii

South China Sea

DOI: 10.3390/molecules27217650 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

198.2 Da

Threshold ≤ 500

ALogP

0.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H14O4

Molecular Weight:

198.2200 Da

SMILES:

COC1=C(OC)C(=O)[C@@H](C)[C@H](C)C1=O

InChIKey:

                        OTGRRZBXIQUVOS-WDSKDSINSA-N
                        
                    

InChI:

InChI=1S/C10H14O4/c1-5-6(2)8(12)10(14-4)9(13-3)7(5)11/h5-6H,1-4H3/t5-,6-/m0/s1

Calculated Properties

ALogP:

0.915 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002084

NPClassifier Pathway:

Shikimates and Phenylpropanoids

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
Antitumor	—	PC-3 cells	58.9 μM	10.3390/molecules27217650 Molecules

Back to Compounds