SCS-C002225

cyclo-(4-OH-Pro-Tyr)

Pathway: Amino acids and Peptides Superclass: Small peptides Class: Dipeptides

Chemical Structure

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Source Information

Bacterium L-4 (coral-derived bacterium L-4)

Kingdom NA Phylum NA Class NA Order NA Family NA Genus NA Species NA

Xisha Islands

L-4., 2013.

Drug-likeness (Lipinski Ro5)

Molecular Weight

276.0 Da

Threshold ≤ 500

ALogP

-0.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16N2O4

Molecular Weight:

276.0000 Da

SMILES:

O=C1NC(Cc2ccc(O)cc2)C(=O)N2CC(O)CC12

InChIKey:

                        JEKJKMJDASOZRW-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H16N2O4/c17-9-3-1-8(2-4-9)5-11-14(20)16-7-10(18)6-12(16)13(19)15-11/h1-4,10-12,17-18H,5-7H2,(H,15,19)

Calculated Properties

ALogP:

-0.605 lipophilicity

TPSA:

89.87 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002225

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Dipeptides

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	—	—	antitumor; antibacterial	—
Antibacterial	—	—	antitumor; antibacterial	—

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