SCS-C006345

expansol D

Pathway: Polyketides Superclass: Aromatic polyketides | Diphenyl ethers (DPEs) Class: Fungal DPEs | Simple aromatic polyketides

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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

Aspergillus flavus QQSG-3 (NA)

Original source name: Aspergillus flavus QQSG-3 (endophytic fungus isolated from fresh branch of Kandelia obovata)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus flavus

South China Sea

DOI: 10.3390/md16090307 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

446.6 Da

Threshold ≤ 500

ALogP

7.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H34O4

Molecular Weight:

446.5870 Da

SMILES:

C/C(=C\CCC(C)C)c1ccc(Cc2c(C)cc(Oc3cc(C)cc(O)c3)cc2O)cc1O

InChIKey:

                        CAIMRPJZHYUPRG-DNTJNYDQSA-N
                        
                    

InChI:

InChI=1S/C29H34O4/c1-18(2)7-6-8-20(4)26-10-9-22(15-28(26)31)14-27-21(5)13-25(17-29(27)32)33-24-12-19(3)11-23(30)16-24/h8-13,15-18,30-32H,6-7,14H2,1-5H3/b20-8+

Calculated Properties

ALogP:

7.643 lipophilicity

TPSA:

69.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.3103 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006345

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides Diphenyl ethers (DPEs)

NPClassifier Class:

Fungal DPEs Simple aromatic polyketides

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	α-glucosidase	2.3 μM	10.3390/md16090307 Marine Drugs

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