SCS-C008153

pre-sclerotiotide F

Pathway: Amino acids and Peptides Superclass: Oligopeptides Class: Cyclic peptides

Chemical Structure

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Download: SDF SMILES

Source Information

Aspergillus sclerotiorum (soft coral-derived fungus)

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

South China Sea

DOI: 10.3390/md24040128 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

406.5 Da

Threshold ≤ 500

ALogP

-0.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30N4O5

Molecular Weight:

406.4830 Da

SMILES:

CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)NCCC[C@H](NC(=O)/C=C/C=C/C=O)C(=O)N1C

InChIKey:

                        UITINDVBHJVYAN-CAYPRPDESA-N
                        
                    

InChI:

InChI=1S/C20H30N4O5/c1-13(2)17-19(28)22-14(3)18(27)21-11-8-9-15(20(29)24(17)4)23-16(26)10-6-5-7-12-25/h5-7,10,12-15,17H,8-9,11H2,1-4H3,(H,21,27)(H,22,28)(H,23,26)/b7-5+,10-6+/t14-,15-,17-/m0/s1

Calculated Properties

ALogP:

-0.320 lipophilicity

TPSA:

124.68 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008153

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Oligopeptides

NPClassifier Class:

Cyclic peptides

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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