SCS-C006445

talaromylectone

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.

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Source Information

Talaromyces mangshanicus (NA)

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

South China Sea

DOI: 10.3390/md20020079 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

225.2 Da

Threshold ≤ 500

ALogP

-0.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H11NO5

Molecular Weight:

225.2000 Da

SMILES:

CC1=C(C(=O)N/C=C/C(=O)O)CC(=O)OC1

InChIKey:

                        WXLKKACEQJXSEN-NSCUHMNNSA-N
                        
                    

InChI:

InChI=1S/C10H11NO5/c1-6-5-16-9(14)4-7(6)10(15)11-3-2-8(12)13/h2-3H,4-5H2,1H3,(H,11,15)(H,12,13)/b3-2+

Calculated Properties

ALogP:

-0.036 lipophilicity

TPSA:

92.70 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006445

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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