SCS-C007235

5-hydroxy-de-O-methyl lasiodiplodin

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

unidentified endophytic fungus ZZF36 (NA)

Original source name: unidentified endophytic fungus No. ZZF36 (isolated from brown alga Sargassum sp.)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1016/j.bmcl.2006.05.081 · Bioorganic & Medicinal Chemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

278.3 Da

Threshold ≤ 500

ALogP

2.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H22O4

Molecular Weight:

278.3480 Da

SMILES:

CC1CC(O)CCCCCc2cc(O)ccc2C(=O)O1

InChIKey:

                        HFZOGOOJZJLTET-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H22O4/c1-11-9-13(17)6-4-2-3-5-12-10-14(18)7-8-15(12)16(19)20-11/h7-8,10-11,13,17-18H,2-6,9H2,1H3

Calculated Properties

ALogP:

2.805 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5625 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007235

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
Antibacterial	MIC	Staphylococcus aureus	100.0 μg/mL	10.1016/j.bmcl.2006.05.081 Bioorganic & Medicinal Chemistry Letters

Back to Compounds