SCS-C000882

maleicanhydridane

Pathway: Polyketides Superclass: Cyclic polyketides Class: Furans

Chemical Structure

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Source Information

Talaromyces sp. SCSIO 41050 (soft coral-derived fungus)

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

Gaoqiao Mangrove · 21.573° N, 109.767° E

DOI: 10.3390/md21060327 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.3 Da

Threshold ≤ 500

ALogP

1.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16O5

Molecular Weight:

252.2700 Da

SMILES:

CC/C=C/C1=C(CCC(=O)OCC)C(=O)OC1=O

InChIKey:

                        YEAXTKURQYYQSZ-AATRIKPKSA-N
                        
                    

InChI:

InChI=1S/C13H16O5/c1-3-5-6-9-10(13(16)18-12(9)15)7-8-11(14)17-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+

Calculated Properties

ALogP:

1.676 lipophilicity

TPSA:

69.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000882

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Furans

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
Antitumor	IC50	A549, WPMY-1	15.5 μM	10.3390/md21060327 Marine Drugs
Enzyme inhibition	inhibition	PDE4	10.0 μM	10.3390/md21060327 Marine Drugs

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