Akuammicine; (-)-form, 19,20-Dihydro, 18- or 19-hydroxy
AlkaPlorer ID: AK035559
Synonym: '', 'Echitamidine', 'Hydroxy-19,20-dihydroakuammicine'
IUPAC Name: methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
Structure
SMILES: COC(=O)C1=C2NC3=CC=CC=C3[C@@]23CCN2C[C@H]([C@@H](C)O)[C@@H]1C[C@H]23
InChI: InChI=1S/C20H24N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/t11-,12+,13-,16+,20-/m1/s1
InChIKey: DWLJVOJBWLYMJO-VLXZENBVSA-N
Reference
New Indole Alkaloids from the Bark of <i>Alstonia </i><i>s</i><i>cholaris</i>
PubChem CID: 21589744
LOTUS: LTS0090380
SuperNatural Ⅲ: SN0077332-04
NPASS: NPC99043
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 340.42300000000006
TPSA？: 61.8
MolLogP？: 1.8818
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Multidrug resistance-associated protein 7 | Inhibition | nan | % | 10.1021/jm501189p |
| Homo sapiens | P-glycoprotein 1 | Inhibition | 35.0 | % | 10.1021/jm501189p |
| None | NON-PROTEIN TARGET | IC50 | 5.12 | ug.mL-1 | 10.1021/np100552b |
| None | NON-PROTEIN TARGET | IC50 | 25.0 | ug.mL-1 | 10.1021/np100552b |