Molecule

Rosellichalasin

AlkaPlorer ID: AK312675

Synonym: None

IUPAC Name: 18-benzyl-6,8,15,16-tetramethyl-2,14-dioxa-19-azatetracyclo[10.8.0.01,17.013,15]icosa-5,10-diene-3,7,20-trione

Structure

SMILES: CC1=CCC(=O)OC23C(O)=NC(CC4=CC=CC=C4)C2C(C)C2(C)OC2C3C=CCC(C)C1=O

InChI: InChI=1S/C28H33NO5/c1-16-9-8-12-20-25-27(4,34-25)18(3)23-21(15-19-10-6-5-7-11-19)29-26(32)28(20,23)33-22(30)14-13-17(2)24(16)31/h5-8,10-13,16,18,20-21,23,25H,9,14-15H2,1-4H3,(H,29,32)

InChIKey: XNIXILZHFOBLTQ-UHFFFAOYSA-N

Reference

Structure of Rosellichalasin, a New Metabolite Produced by<i>Rosellinia necatrix</i>

PubChem CID: 180200

CAS: 123452-64-2

LOTUS: LTS0212515

COCONUT: CNP0249662.9

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aspergillus flavipes	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
None	Arthrinium	Apiosporaceae	Xylariales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Rosellinia necatrix	Rosellinia	Xylariaceae	Xylariales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Aspergillus elegans	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 463.5740000000002

TPSA？: 88.49000000000001

MolLogP？: 4.390900000000004

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi