SCS-C008407

cyclo(Phe-Tyr)

Pathway: Alkaloids | Amino acids and Peptides Superclass: Peptide alkaloids | Small peptides Class: Dipeptides | Simple diketopiperazine 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

endophytic fungus (from mangrove) (NA)

Original source name: mangrove endophytic fungus ZZF42

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Phomopsis Species Phomopsis sp. GX4-1B

South China Sea

Year: 2008

Drug-likeness (Lipinski Ro5)

Molecular Weight

310.4 Da

Threshold ≤ 500

ALogP

1.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H18N2O3

Molecular Weight:

310.3530 Da

SMILES:

O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1

InChIKey:

                        GRWVBLRIPRGGPD-HOTGVXAUSA-N
                        
                    

InChI:

InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/t15-,16-/m0/s1

Calculated Properties

ALogP:

1.161 lipophilicity

TPSA:

78.43 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008407

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids Small peptides

NPClassifier Class:

Dipeptides Simple diketopiperazine alkaloids

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.

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