SCS-C000356

aspergillipeptide G

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

0.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C22H34N4O6

Molecular Weight:

N/A

SMILES:

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

InChIKey:

                        LODIJGLULWBSDS-MGHWNKPDSA-N
                        
                    

InChI:

InChI=1S/C22H34N4O6/c1-11(2)17(26-21(30)18(12(3)4)25-19(28)13(5)23)20(29)24-16(22(31)32)10-14-6-8-15(27)9-7-14/h6-9,11-13,16-18,27H,10,23H2,1-5H3,(H,24,29)(H,25,28)(H,26,30)(H,31,32)/t13-,16-,17-,18-/m0/s1

Calculated Properties

ALogP:

0.133 lipophilicity

TPSA:

170.85 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000356

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

No bioactivity data available for this compound.

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