SCS-C001509

(3R)-5-oxolasiodiplodin

Pathway: Polyketides Superclass: Macrolides Class: Zearalenones

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

Trichoderma sp. 307 (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Hypocreaceae Genus Trichoderma Species NA

Zhanjiang Mangrove National Nature Reserve

DOI: 10.3390/md15020035 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.4 Da

Threshold ≤ 500

ALogP

3.02

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H22O5

Molecular Weight:

306.3580 Da

SMILES:

COc1cc(O)cc2c1C(=O)O[C@H](C)CC(=O)CCCCC2

InChIKey:

                        INSZIEBAMCBLFE-LLVKDONJSA-N
                        
                    

InChI:

InChI=1S/C17H22O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,19H,3-8H2,1-2H3/t11-/m1/s1

Calculated Properties

ALogP:

3.022 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5294 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001509

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Zearalenones

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	176.8 μM	10.3390/md15020035 Marine Drugs

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