Molecule

(2E)-3-[4-(buta-2,3-dien-1-yloxy)phenyl]-N-[(3S,6S,9R)-6-isopropyl-3,4,7-trimethyl-2,5,8-trioxo-1,4,7-triazacyclotridecan-9-yl]prop-2-enamide

AlkaPlorer ID: AK440398

Synonym: None

IUPAC Name: 3-(4-buta-2,3-dienoxyphenyl)-N-(2-hydroxy-3,4,7-trimethyl-5,8-dioxo-6-propan-2-yl-1,4,7-triazacyclotridecen-9-yl)prop-2-enimidic acid

Structure

SMILES: C=C=CCOC1=CC=C(C=CC(O)=NC2CCCCN=C(O)C(C)N(C)C(=O)C(C(C)C)N(C)C2=O)C=C1

InChI: InChI=1S/C29H40N4O5/c1-7-8-19-38-23-15-12-22(13-16-23)14-17-25(34)31-24-11-9-10-18-30-27(35)21(4)32(5)29(37)26(20(2)3)33(6)28(24)36/h8,12-17,20-21,24,26H,1,9-11,18-19H2,2-6H3,(H,30,35)(H,31,34)

InChIKey: KZGBTBDGCRRWLS-UHFFFAOYSA-N

Reference

A novel N-cinnamoylcyclopeptide containing an allenic ether from the fungus Xylaria sp. (strain #2508) from the South China Sea

PubChem CID: 163192356

LOTUS: LTS0004984

COCONUT: CNP0267608.3

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	None	Xylariaceae	Xylariales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 524.6620000000003

TPSA？: 115.03

MolLogP？: 4.215100000000003

Number of H-Donors: 2

Number of H-Acceptors: 5

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi