19S-Acetoxytabersonine
AlkaPlorer ID: AK049987
Synonym: '20(S)-Acetoxytabersonine'
IUPAC Name: methyl (1R,12S,19R)-12-[(1R)-1-acetyloxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
Structure
SMILES: COC(=O)C1=C2NC3=CC=CC=C3[C@@]23CCN2CC=C[C@@]([C@@H](C)OC(C)=O)(C1)[C@H]23
InChI: InChI=1S/C23H26N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-9,14,21,24H,10-13H2,1-3H3/t14-,21+,22+,23+/m1/s1
InChIKey: YBXUUELSZBVEKX-HZTRNQAASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Melodinus suaveolens | Melodinus | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 394.4710000000002
TPSA？: 67.87
MolLogP？: 2.7628000000000013
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 15500.0 | nM | 10.1021/np2009169 |
| Homo sapiens | HL-60 | IC50 | 5800.0 | nM | 10.1021/np2009169 |
| Homo sapiens | MCF7 | IC50 | 14200.0 | nM | 10.1021/np2009169 |
| Homo sapiens | SMMC-7721 | IC50 | 6000.0 | nM | 10.1021/np2009169 |
| Homo sapiens | SW480 | IC50 | 15000.0 | nM | 10.1021/np2009169 |