Coronaridine Hydroxyindolenine
AlkaPlorer ID: AK036841
Synonym: None
IUPAC Name: methyl (1S,10R,15S,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate
Structure
SMILES: CC[C@H]1C[C@@H]2CN3CC[C@]4(O)C(=NC5=CC=CC=C54)[C@](C(=O)OC)(C2)[C@H]13
InChI: InChI=1S/C21H26N2O3/c1-3-14-10-13-11-20(19(24)26-2)17(14)23(12-13)9-8-21(25)15-6-4-5-7-16(15)22-18(20)21/h4-7,13-14,17,25H,3,8-12H2,1-2H3/t13-,14-,17-,20-,21+/m0/s1
InChIKey: PEBWIYPIKTWOBT-XPZFDQFCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana bufalina | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Tabernaemontana divaricata | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 354.4500000000002
TPSA？: 62.13
MolLogP？: 2.6438000000000006
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Electrophorus electricus | Acetylcholinesterase | IC50 | 1000000.0 | nM | 10.1016/j.bmcl.2010.08.123 |
| Homo sapiens | HCT-116 | IC50 | 40000.0 | nM | 10.1016/j.bmcl.2015.07.036 |
| Homo sapiens | HEK293 | IC50 | 40000.0 | nM | 10.1016/j.bmcl.2015.07.036 |
| Homo sapiens | HEK-293T | IC50 | 40000.0 | nM | 10.1016/j.bmcl.2015.07.036 |
| Homo sapiens | HEK-293T | Inhibition | nan | % | 10.1016/j.bmcl.2015.07.036 |
| Homo sapiens | KB | Activity | nan | None | 10.1021/np50057a012 |
| Homo sapiens | KB | IC50 | 25.0 | ug.mL-1 | 10.1016/j.bmcl.2004.06.074 |
| Homo sapiens | RKO | IC50 | 40000.0 | nM | 10.1016/j.bmcl.2015.07.036 |
| Homo sapiens | SW480 | IC50 | 40000.0 | nM | 10.1016/j.bmcl.2015.07.036 |
| Mus musculus | P388 | Activity | nan | None | 10.1021/np50057a012 |
| None | NON-PROTEIN TARGET | IC50 | 40000.0 | nM | 10.1016/j.bmcl.2015.07.036 |
| None | Unchecked | IC50 | 7300.0 | nM | 10.1016/j.bmcl.2015.07.036 |
| None | Unchecked | Inhibition | nan | % | 10.1016/j.bmcl.2015.07.036 |