methyl (1R,9S,10S,12S,13Z,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2(7),3,5-triene-17-carboxylate
AlkaPlorer ID: AK067769
Synonym: None
IUPAC Name: methyl (1R,9S,10S,12S,13Z,16S,17S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
Structure
SMILES: C/C=C1\CN2[C@H]3C[C@@]45C6=CC=CC=C6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@@]3(C(=O)OC)C5OC(=O)C1=CC(OC)=C(OC)C(OC)=C1
InChI: InChI=1S/C32H36N2O7/c1-7-17-16-34-22-14-20(17)32(30(36)40-6)25(34)15-31(19-10-8-9-11-21(19)33(2)27(22)31)29(32)41-28(35)18-12-23(37-3)26(39-5)24(13-18)38-4/h7-13,20,22,25,27,29H,14-16H2,1-6H3/b17-7+/t20-,22-,25-,27+,29?,31+,32-/m0/s1
InChIKey: IFFBQMRDVLQSPU-QVUSUWOHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Alstonia macrophylla | Alstonia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 560.6470000000004
TPSA？: 86.77000000000001
MolLogP？: 3.5899000000000028
Number of H-Donors: 0
Number of H-Acceptors: 9
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Sodium/glucose cotransporter 1 | Inhibition | 7.2 | % | 10.1016/j.bmc.2010.01.077 |
| Homo sapiens | Sodium/glucose cotransporter 2 | Inhibition | 47.6 | % | 10.1016/j.bmc.2010.01.077 |
| Rattus norvegicus | Aorta | Activity | nan | None | 10.1016/j.bmc.2012.04.013 |