Gelsebanine
AlkaPlorer ID: AK000573
Synonym: None
IUPAC Name: (1R,2S,7S,8R,11S)-1'-[[(3R,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl]methyl]-2-ethenyl-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one
Structure
SMILES: C[C@H]1C[C@H]2[C@@H]([C@@H]1CO)[C@@H](C(=O)O2)CN3C4=CC=CC=C4[C@]5(C3=O)[C@H]6C[C@@H]7[C@H](CO6)C8C5[C@]7(CN8C)C=C
InChI: InChI=1S/C30H36N2O5/c1-4-29-14-31(3)25-18-13-36-23(10-20(18)29)30(26(25)29)19-7-5-6-8-21(19)32(28(30)35)11-16-24-17(12-33)15(2)9-22(24)37-27(16)34/h4-8,15-18,20,22-26,33H,1,9-14H2,2-3H3/t15-,16-,17+,18-,20+,22-,23+,24+,25?,26?,29-,30-/m0/s1
InChIKey: QTXUXQFNNPLFTD-SEDTUDQNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Gelsemium elegans | Gelsemium | Gelsemiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 504.62700000000035
TPSA？: 79.31
MolLogP？: 2.2282
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 10000.0 | nM | 10.1021/np060156y |
| Homo sapiens | Bel-7402 | IC50 | 10000.0 | nM | 10.1021/np060156y |
| Homo sapiens | HL-60 | IC50 | 10000.0 | nM | 10.1021/np060156y |
| Mus musculus | P388 | IC50 | 10000.0 | nM | 10.1021/np060156y |