19-Epivoacristine
AlkaPlorer ID: AK036873
Synonym: 'Voacristine', '(-)-Voacangarine', '(-)-Voacristine', '20-Epivoacangarine', '19-epi-Voacristine', '(-)-19-Epivoacangarine', '19-epi-Voacangarine'
IUPAC Name: methyl (1S,15S,17S,18S)-17-[(1R)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
Structure
SMILES: COC(=O)[C@@]12C[C@@H]3C[C@H]([C@@H](C)O)[C@@H]1N(CCC1=C2NC2=CC=C(OC)C=C12)C3
InChI: InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13+,16-,20+,22-/m1/s1
InChIKey: OYMQKBZMKFJPMH-WRGQPFOFSA-N
Reference
Alkaloids of stem and rootbark of Tabernaemontana dichotoma
PubChem CID: 44566753
LOTUS: LTS0043499
NPASS: NPC475720
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana bufalina | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 384.4760000000001
TPSA？: 74.79
MolLogP？: 2.2345999999999995
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Electrophorus electricus | Acetylcholinesterase | IC50 | 730000.0 | nM | 10.1016/j.bmcl.2010.08.123 |
| Homo sapiens | A2780 | IC50 | 4.0 | ug.mL-1 | 10.1021/np020548e |