Gelsenicine
AlkaPlorer ID: AK002569
Synonym: None
IUPAC Name: (1R,2S,4S,7R,8S)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
Structure
SMILES: CCC1=N[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/C19H22N2O3/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/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1
InChIKey: BIGABVPVCRHEES-NWPJSNQLSA-N
Reference
PubChem CID: 21123652
LOTUS: LTS0034460
SuperNatural Ⅲ: SN0026280-06
NPASS: NPC143457
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Gelsemium elegans | Gelsemium | Gelsemiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 326.3960000000001
TPSA？: 51.13000000000001
MolLogP？: 2.4906000000000006
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A-431 | EC50 | 37000.0 | nM | 10.1021/np060016o |
| Homo sapiens | KB | ED50 | nan | None | 10.1021/np50050a012 |
| Mus musculus | P388 | ED50 | nan | None | 10.1021/np50050a012 |