SCS-C006310

Altertoxin VIII

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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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

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

304.3 Da

Threshold ≤ 500

ALogP

3.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H16O3

Molecular Weight:

304.3450 Da

SMILES:

O=C1CCc2c3c4c(cccc4c4ccc(O)c1c24)[C@H](O)CC3

InChIKey:

                        KCFGYWJEICTAEX-OAHLLOKOSA-N
                        
                    

InChI:

InChI=1S/C20H16O3/c21-15-7-4-11-13-6-9-17(23)20-16(22)8-5-12(19(13)20)10-2-1-3-14(15)18(10)11/h1-3,5,8,15,21-22H,4,6-7,9H2/t15-/m1/s1

Calculated Properties

ALogP:

3.807 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (3 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006310

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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