SCS-C004577

(-)-α-kainic acid

Pathway: Alkaloids | Amino acids and Peptides Superclass: Ornithine alkaloids | Small peptides Class: Aminoacids | Pyrrolidine alkaloids

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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

Digenea simplex (NA)

Kingdom NA Phylum Rhodophyta Class Florideophyceae Order Ceramiales Family Rhodomelaceae Genus Digenea Species Digenea simplex

South China Sea

DOI: 10.1039/c39870001220 · Journal of the Chemical Society, Chemical Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

213.2 Da

Threshold ≤ 500

ALogP

0.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H15NO4

Molecular Weight:

213.2330 Da

SMILES:

C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O

InChIKey:

                        VLSMHEGGTFMBBZ-OOZYFLPDSA-N
                        
                    

InChI:

InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1

Calculated Properties

ALogP:

0.326 lipophilicity

TPSA:

86.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004577

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Ornithine alkaloids Small peptides

NPClassifier Class:

Aminoacids Pyrrolidine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD2662

Biological Activity Data

No bioactivity data available for this compound.

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