18-oxotryprostatin A
AlkaPlorer ID: AK069550
Synonym: None
IUPAC Name: (3S,8aS)-3-[[6-methoxy-2-(3-methylbut-2-enoyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Structure
SMILES: COC1=CC=C2C(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)=C(C(=O)C=C(C)C)NC2=C1
InChI: InChI=1S/C22H25N3O4/c1-12(2)9-19(26)20-15(14-7-6-13(29-3)10-16(14)23-20)11-17-22(28)25-8-4-5-18(25)21(27)24-17/h6-7,9-10,17-18,23H,4-5,8,11H2,1-3H3,(H,24,27)/t17-,18-/m0/s1
InChIKey: UJAJXFUZWQQKAG-ROUUACIJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus sydowii | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
| None | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
| None | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 395.4590000000001
TPSA？: 91.5
MolLogP？: 2.3572999999999995
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 1280.0 | nM | 10.1021/np700737g |