Beauveriolide I
AlkaPlorer ID: AK027013
Synonym: None
IUPAC Name: (3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
Structure
SMILES: CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1
InChI: InChI=1S/C27H41N3O5/c1-6-7-11-18(4)23-16-24(31)29-21(15-20-12-9-8-10-13-20)26(33)28-19(5)25(32)30-22(14-17(2)3)27(34)35-23/h8-10,12-13,17-19,21-23H,6-7,11,14-16H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)/t18-,19-,21-,22+,23-/m0/s1
InChIKey: ZKSLFHXTWGEITF-JIORRVSTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Beauveria sp. | Beauveria | Cordycipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 487.64100000000025
TPSA？: 113.6
MolLogP？: 2.891300000000002
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Chlorocebus aethiops | Sterol O-acyltransferase 1 | IC50 | 600.0 | nM | None |
| Chlorocebus aethiops | Sterol O-acyltransferase 2 | IC50 | 20000.0 | nM | None |
| Homo sapiens | Acyl coenzyme A:cholesterol acyltransferase 1 | IC50 | 600.0 | nM | None |
| Homo sapiens | Acyl coenzyme A:cholesterol acyltransferase 1 | IC50 | 780.0 | nM | 10.1016/j.bmcl.2011.10.045 |
| Homo sapiens | Acyl coenzyme A:cholesterol acyltransferase 2 | IC50 | 20000.0 | nM | None |
| Mus musculus | Acyl coenzyme A:cholesterol acyltransferase 1 | Inhibition | 95.0 | % | 10.1016/j.bmcl.2008.06.054 |
| None | Macrophage | IC50 | 600.0 | nM | 10.1016/j.bmcl.2008.06.054 |