Aspochalasin E
AlkaPlorer ID: AK015229
Synonym: None
IUPAC Name: (1S,4S,5S,6S,9E,11S,14S,15R,16S)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
Structure
SMILES: CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)[C@@H](O)CC(=O)[C@]23C(O)=N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChI: InChI=1S/C24H37NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)22(29)19(27)11-20(28)24(16,21)23(30)25-17/h9-10,12,15-19,21-22,26-27,29H,6-8,11H2,1-5H3,(H,25,30)/b13-9+/t15-,16+,17+,18+,19+,21+,22+,24-/m1/s1
InChIKey: PLGNVFSTPJUFKJ-UFWVMRQESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ericameria laricifolia | Ericameria | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 419.5620000000002
TPSA？: 110.35
MolLogP？: 2.968000000000001
Number of H-Donors: 4
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | MCF7 | IC50 | 30400.0 | nM | 10.1021/np030353m |
| Homo sapiens | NCI-H460 | IC50 | 31500.0 | nM | 10.1021/np030353m |
| Homo sapiens | SF-268 | IC50 | 52600.0 | nM | 10.1021/np030353m |