Aspochalasin D
AlkaPlorer ID: AK016205
Synonym: None
IUPAC Name: (1S,3E,5R,6S,9E,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
Structure
SMILES: CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)/C=C/C(=O)[C@]23C(O)=N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChI: InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,19+,20-,22+,24-/m1/s1
InChIKey: GCIKKGSNXSCKCP-QYNSZGEFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ericameria laricifolia | Ericameria | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Trichoderma gamsii | Trichoderma | Hypocreaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 401.5470000000002
TPSA？: 90.12
MolLogP？: 3.7732000000000014
Number of H-Donors: 3
Number of H-Acceptors: 4
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa | IC50 | 5720.0 | nM | 10.1021/np4007487 |
| Homo sapiens | MCF7 | IC50 | 5300.0 | nM | 10.1021/np030353m |
| Homo sapiens | NCI-H460 | IC50 | 3400.0 | nM | 10.1021/np030353m |
| Homo sapiens | SF-268 | IC50 | 5000.0 | nM | 10.1021/np030353m |