SCS-C000354

aspergillipeptide E

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

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

South China Sea

DOI: 10.1016/j.tetlet.2017.02.005 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

2.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C26H32N4O5

Molecular Weight:

N/A

SMILES:

CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

InChIKey:

                        KUXCBJFJURINGF-XJURDXFZSA-N
                        
                    

InChI:

InChI=1S/C26H32N4O5/c1-3-15(2)23(26(34)35)30-25(33)22(13-17-14-28-21-7-5-4-6-19(17)21)29-24(32)20(27)12-16-8-10-18(31)11-9-16/h4-11,14-15,20,22-23,28,31H,3,12-13,27H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t15-,20+,22+,23+/m1/s1

Calculated Properties

ALogP:

2.086 lipophilicity

TPSA:

157.54 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.3462 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000354

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Tripeptides

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
Antiviral	IC50	HSV-1	19.8 μM	10.1016/j.tetlet.2017.02.005 Tetrahedron Letters

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