SCS-C001221

4'-OMe-asperphenamate

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

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

Aspergillus elegans ZJ-2008010 (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus elegans

Weizhou Island

DOI: 10.3390/md11062054 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

536.6 Da

Threshold ≤ 500

ALogP

4.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C33H32N2O5

Molecular Weight:

536.6280 Da

SMILES:

COc1ccc(CC[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)C(=O)Oc2ccccc2)cc1

InChIKey:

                        SXDIOHHOWJZWFN-LOYHVIPDSA-N
                        
                    

InChI:

InChI=1S/C33H32N2O5/c1-39-27-20-17-24(18-21-27)19-22-29(33(38)40-28-15-9-4-10-16-28)34-32(37)30(23-25-11-5-2-6-12-25)35-31(36)26-13-7-3-8-14-26/h2-18,20-21,29-30H,19,22-23H2,1H3,(H,34,37)(H,35,36)/t29-,30-/m1/s1

Calculated Properties

ALogP:

4.760 lipophilicity

TPSA:

93.73 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (4 aromatic)

Chiral Centers:

Fsp³:

0.1818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001221

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

No bioactivity data available for this compound.

Back to Compounds