Ilicifoliunine A
AlkaPlorer ID: AK136699
Synonym: None
IUPAC Name: [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23S,24R,25S)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] benzoate
Structure
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
InChI: InChI=1S/C41H47NO17/c1-19-20(2)35(48)58-32-30(54-22(4)44)34(56-24(6)46)40(18-52-21(3)43)33(55-23(5)45)29(57-36(49)25-13-10-9-11-14-25)27-31(47)41(40,39(32,8)51)59-38(27,7)17-53-37(50)26-15-12-16-42-28(19)26/h9-16,19-20,27,29-34,47,51H,17-18H2,1-8H3/t19-,20-,27+,29-,30-,31+,32-,33+,34-,38-,39-,40+,41-/m0/s1
InChIKey: CFVLRNWLPYMNOZ-ZFMWWAAGSA-N
Reference
Antiprotozoal Sesquiterpene Pyridine Alkaloids from <i>Maytenus ilicifolia</i>
PubChem CID: 70684078
LOTUS: LTS0040202
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Monteverdia ilicifolia | Monteverdia | Celastraceae | Celastrales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 825.8170000000001
TPSA？: 246.67999999999995
MolLogP？: 1.756600000000001
Number of H-Donors: 2
Number of H-Acceptors: 18
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Leishmania amazonensis | Leishmania amazonensis | IC50 | 100000.0 | nM | 10.1021/np300077r |
| Leishmania chagasi | Leishmania chagasi | IC50 | 100000.0 | nM | 10.1021/np300077r |
| Trypanosoma cruzi | Trypanosoma cruzi | IC50 | 27700.0 | nM | 10.1021/np300077r |
| None | ADMET | IC50 | 1282000.0 | nM | 10.1021/np300077r |
| None | Unchecked | Ratio IC50 | 46.2 | None | 10.1021/np300077r |