Molecule

Epichlicin

AlkaPlorer ID: AK052854

Synonym: None

IUPAC Name: 3-[(3S,6S,9S,12S,15R,18S,22R,25S)-3,12,18-tris(2-amino-2-oxoethyl)-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,24-octaoxo-22-undecyl-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-9-yl]propanamide

Structure

SMILES: CCCCCCCCCCC[C@@H]1CC(O)=N[C@@H](CC(=N)O)C(O)=N[C@H](CC2=CC=C(O)C=C2)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=N)O)C(=O)N2CCC[C@H]2C(O)=N1

InChI: InChI=1S/C48H74N12O14/c1-2-3-4-5-6-7-8-9-10-12-28-22-41(67)54-32(23-38(50)64)44(70)56-31(21-27-14-16-29(62)17-15-27)43(69)57-33(24-39(51)65)45(71)55-30(18-19-37(49)63)42(68)59-35(26-61)46(72)58-34(25-40(52)66)48(74)60-20-11-13-36(60)47(73)53-28/h14-17,28,30-36,61-62H,2-13,18-26H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,73)(H,54,67)(H,55,71)(H,56,70)(H,57,69)(H,58,72)(H,59,68)/t28-,30+,31-,32+,33+,34+,35+,36+/m1/s1

InChIKey: QPLUQODTAQYAFC-FVBCJJOCSA-N

Reference

Novel Cyclic Peptide, Epichlicin, from the Endophytic Fungus,<i>Epichloe typhina</i>

PubChem CID: 70697743

LOTUS: LTS0181280

SuperNatural Ⅲ: SN0311683-02

NPASS: NPC58725

{

NPAtlas: NPA012946

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Epichloe typhina	Epichloe	Clavicipitaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
None	Typhina	Muricidae	Neogastropoda	Gastropoda	Mollusca	Metazoa	Eukaryota

Properties Information

Molecule Weight: 1043.1899999999996

TPSA？: 465.22000000000014

MolLogP？: 6.609880000000009

Number of H-Donors: 17

Number of H-Acceptors: 14

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Cladosporium phlei	Cladosporium phlei	IC50	22.0	nM	10.1021/acs.jnatprod.1c00414