(1S,9R,10S,12S,13E,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-18-(methoxycarbonyl)-15-methyl-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2(7),3,5-trien-15-ium
AlkaPlorer ID: AK330817
Synonym: None
IUPAC Name: methyl (1S,9R,10S,12S,13E,15S)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
Structure
SMILES: C/C=C1/C[N@+]2(C)CC[C@@]34C5=CC=CC=C5N[C@]32[C@@H](O)C[C@@H]1C4(CO)C(=O)OC
InChI: InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20?,21-,22-,24-/m0/s1
InChIKey: AFJPGVUCVDCFPM-OBYWIAIFSA-N
Reference
<i>N</i><sub>b</sub>-Demethylechitamine<i>N</i>-Oxide from Roots of<i>Winchia calophylla</i>
PubChem CID: 11953926
CAS: 6871-44-9
LOTUS: LTS0266504
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Alstonia boonei | Alstonia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 385.4840000000002
TPSA？: 78.79
MolLogP？: 1.3888999999999996
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|