Melodinine S
AlkaPlorer ID: AK055381
Synonym: None
IUPAC Name: methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
Structure
SMILES: CC[C@@]12CC(C(=O)OC)=C3NC4=CC=CC=C4[C@@]34CCN([C@H](CC(C)=O)[C@@H]3O[C@@H]31)[C@@H]24
InChI: InChI=1S/C24H28N2O4/c1-4-23-12-14(21(28)29-3)19-24(15-7-5-6-8-16(15)25-19)9-10-26(22(23)24)17(11-13(2)27)18-20(23)30-18/h5-8,17-18,20,22,25H,4,9-12H2,1-3H3/t17-,18+,20+,22+,23-,24+/m1/s1
InChIKey: XWFITHBMHMJLJH-VAUGZCKVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Melodinus suaveolens | Melodinus | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 408.49800000000016
TPSA？: 71.17
MolLogP？: 2.780100000000001
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 15200.0 | nM | 10.1021/np2009169 |
| Homo sapiens | HL-60 | IC50 | 4800.0 | nM | 10.1021/np2009169 |
| Homo sapiens | MCF7 | IC50 | 7000.0 | nM | 10.1021/np2009169 |
| Homo sapiens | SMMC-7721 | IC50 | 11200.0 | nM | 10.1021/np2009169 |
| Homo sapiens | SW480 | IC50 | 13500.0 | nM | 10.1021/np2009169 |