Deoxyvobtusine
AlkaPlorer ID: AK014308
Synonym: None
IUPAC Name: methyl (1R,1'S,7'S,11'R,12R,13'R,16S,17S,22R,24'S,25'R)-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
Structure
SMILES: COC(=O)C1=C2NC3=CC=CC=C3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(C9=CC=CC(OC)=C9N(C4)[C@@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChI: InChI=1S/C43H50N4O5/c1-49-30-9-5-7-28-32(30)47-24-39(20-25-21-40-13-18-51-31(40)10-15-45-16-12-43(28,34(25)47)36(40)45)23-46-17-11-42-27-6-3-4-8-29(27)44-33(42)26(35(48)50-2)22-41(37(42)46)14-19-52-38(39)41/h3-9,25,31,34,36-38,44H,10-24H2,1-2H3/t25-,31+,34+,36+,37+,38+,39+,40-,41+,42+,43+/m1/s1
InChIKey: IWNZQRZTZRLAFI-AYMQSLGUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Voacanga globosa | Voacanga | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 702.8960000000001
TPSA？: 75.74
MolLogP？: 4.842400000000005
Number of H-Donors: 1
Number of H-Acceptors: 9
RingCount: 13
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Electrophorus electricus | Acetylcholinesterase | IC50 | 87000.0 | nM | 10.1016/j.ejmech.2011.04.025 |
| Equus caballus | Cholinesterase | IC50 | 6200.0 | nM | 10.1016/j.ejmech.2011.04.025 |
| Equus caballus | Cholinesterase | IC50 | 7726.81 | nM | 10.1016/j.ejmech.2011.04.025 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | Inhibition | 13.0 | % | 10.1016/j.ejmech.2011.04.025 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 50.0 | ug.mL-1 | 10.1016/j.ejmech.2011.04.025 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | nan | None | 10.1016/j.ejmech.2011.04.025 |