SCS-C006932

talaromyine A

Pathway: Alkaloids | Amino acids and Peptides Superclass: Peptide alkaloids Class: Indole diketopiperazine alkaloids (L-Trp, L-Pro)

Back to List

Chemical Structure

Loading 3D structure...

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

Talaromyces purpureogenus (NA)

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

South China Sea

DOI: 10.1016/j.phytochem.2024.114119 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

339.4 Da

Threshold ≤ 500

ALogP

1.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H21N3O3

Molecular Weight:

339.3950 Da

SMILES:

CC(C)=C[C@@H]1N2C(=O)[C@H](C)NC(=O)[C@@H]2C[C@@]12C(=O)Nc1ccccc12

InChIKey:

                        IYURGELSWLVGPU-TZMKYKESSA-N
                        
                    

InChI:

InChI=1S/C19H21N3O3/c1-10(2)8-15-19(12-6-4-5-7-13(12)21-18(19)25)9-14-16(23)20-11(3)17(24)22(14)15/h4-8,11,14-15H,9H2,1-3H3,(H,20,23)(H,21,25)/t11-,14-,15-,19-/m0/s1

Calculated Properties

ALogP:

1.331 lipophilicity

TPSA:

78.51 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.4211 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006932

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Indole diketopiperazine alkaloids (L-Trp, L-Pro)

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds