Gelsedine
AlkaPlorer ID: AK004013
Synonym: None
IUPAC Name: (1R,2S,4S,6R,7R,8S)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
Structure
SMILES: CC[C@H]1N[C@H]2C[C@@]3(C(=O)N(OC)C4=CC=CC=C43)[C@H]3C[C@@H]1[C@@H]2CO3
InChI: InChI=1S/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3/t11-,12+,14-,15+,17-,19+/m1/s1
InChIKey: LDBVYQSHIPCQPT-CTSQFDBHSA-N
Reference
THREE MINOR ALKALOIDS OF <i>GELSEMIUM</i><i>SEMPERVIRENS</i> AIT.
PubChem CID: 21589070
CAS: 7096-96-0
LOTUS: LTS0230513
SuperNatural Ⅲ: SN0202231-01
NPASS: NPC286871
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Gelsemium elegans | Gelsemium | Gelsemiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 328.4120000000001
TPSA？: 50.80000000000001
MolLogP？: 2.0078
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A-431 | EC50 | 350.0 | nM | 10.1021/np060016o |
| Homo sapiens | KB | ED50 | nan | None | 10.1021/np50050a012 |
| Mus musculus | P388 | ED50 | nan | None | 10.1021/np50050a012 |