SCS-C000453

bacillisporin F

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

Chemical Structure

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Download: SDF SMILES

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

546.5 Da

Threshold ≤ 500

ALogP

3.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C29H22O11

Molecular Weight:

546.4840 Da

SMILES:

CO[C@H]1OC(=O)c2c(O)cc(C)c3c4c(c(O)c1c23)[C@]12COC(=O)c3c(O)cc(C)c(c31)C(=O)[C@H]4[C@@H]2OC(C)=O

InChIKey:

                        NWENUAFOGFOKSZ-DOKWLWSOSA-N
                        
                    

InChI:

InChI=1S/C29H22O11/c1-8-5-11(31)15-17-13(8)18-19-23(33)14-9(2)6-12(32)16-21(14)29(7-38-26(16)35,25(19)39-10(3)30)22(18)24(34)20(17)28(37-4)40-27(15)36/h5-6,19,25,28,31-32,34H,7H2,1-4H3/t19-,25-,28-,29-/m0/s1

Calculated Properties

ALogP:

3.071 lipophilicity

TPSA:

165.89 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (3 aromatic)

Chiral Centers:

Fsp³:

0.3103 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000453

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	0.4 μM	10.3390/md17090516 Marine Drugs
Antibacterial	MIC	S. aureus	15.6 μg/mL	10.3390/md17090516 Marine Drugs

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