SCS-C006313

Altertoxin XI

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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Download: SDF SMILES

Source Information

Cladosporium sp. KFD33 (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Cladosporiales Family Cladosporiaceae Genus Cladosporium Species NA

South China Sea

DOI: 10.3390/md18010067 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.4 Da

Threshold ≤ 500

ALogP

4.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H20O2

Molecular Weight:

304.3890 Da

SMILES:

CO[C@@H]1CCc2c3c4c(c(O)ccc4c4cccc1c24)CCC3

InChIKey:

                        GJBSMXDYKVJOSZ-LJQANCHMSA-N
                        
                    

InChI:

InChI=1S/C21H20O2/c1-23-19-11-9-15-12-4-2-6-16-18(22)10-8-14(20(12)16)13-5-3-7-17(19)21(13)15/h3,5,7-8,10,19,22H,2,4,6,9,11H2,1H3/t19-/m1/s1

Calculated Properties

ALogP:

4.821 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (3 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006313

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
Antivirulence / Quorum sensing	MIC	quorum sensing system of Chromobacterium violaceum CV026	30.0 μg/well	10.3390/md18010067 Marine Drugs

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