SCS-C000454

xenoclauxin

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Duclauxin and derivatives

Chemical Structure

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Source Information

Talaromyces verruculosus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species Talaromyces verruculosus

South China Sea

DOI: 10.3390/md17090516 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

516.5 Da

Threshold ≤ 500

ALogP

2.93

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H20O10

Molecular Weight:

516.4580 Da

SMILES:

CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)c1c(O)c3c4c(c(O)cc(C)c4c12)C(=O)OC3

InChIKey:

                        OHEUOVAGVOGHJZ-ATZAZFCXSA-N
                        
                    

InChI:

InChI=1S/C28H20O10/c1-8-4-12(30)17-16-11(6-36-26(17)34)23(32)22-19(14(8)16)20-24(33)15-9(2)5-13(31)18-21(15)28(22,7-37-27(18)35)25(20)38-10(3)29/h4-5,20,25,30-32H,6-7H2,1-3H3/t20-,25-,28-/m0/s1

Calculated Properties

ALogP:

2.925 lipophilicity

TPSA:

156.66 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (3 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000454

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Duclauxin and derivatives

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
Enzyme inhibition	IC50	CDC25B	0.26 μM	10.3390/md17090516 Marine Drugs

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