SCS-C006862

aspergillipeptide K

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

Chemical Structure

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Download: SDF SMILES

Source Information

Aspergillus sp. SCSIO 41501 (coral-derived fungus)

Original source name: Aspergillus sp. SCSIO 41501 (Trichocomaceae), isolated from Melitodes squamata Nutting (Melithaidae)

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

Offshore Hainan Island · ~18°11'N, 109°25'E

DOI: 10.1016/j.phytochem.2021.112967 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

636.8 Da

Threshold ≤ 500

ALogP

3.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBD) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C35H48N4O7

Molecular Weight:

636.7900 Da

SMILES:

CC(=O)NC(Cc1ccc(O)c(CC=C(C)C)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C

InChIKey:

                        BSULZGABAPRYFI-IYHSZZMASA-N
                        
                    

InChI:

InChI=1S/C35H48N4O7/c1-20(2)13-15-26-17-25(14-16-29(26)41)19-27(36-23(7)40)32(42)37-28(18-24-11-9-8-10-12-24)33(43)38-30(21(3)4)34(44)39-31(22(5)6)35(45)46/h8-14,16-17,21-22,27-28,30-31,41H,15,18-19H2,1-7H3,(H,36,40)(H,37,42)(H,38,43)(H,39,44)(H,45,46)/t27?,28-,30?,31?/m0/s1

Calculated Properties

ALogP:

3.042 lipophilicity

TPSA:

173.93 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.4571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006862

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
Antifungal	disc diffusion assay	Curvularia australiensis; Fusarium oxysporum	linear peptides 4–7 didn’t show obvious antifungal activity.	10.1016/j.phytochem.2021.112967 Phytochemistry

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