Melodinine B
AlkaPlorer ID: AK035968
Synonym: None
IUPAC Name: methyl (1R,13S,19S)-14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10,12(21),14-hexaene-10-carboxylate
Structure
SMILES: CCC1=CN2CC[C@]34C5=CC=CC=C5N5C3=C(C=C(C(=O)OC)C5=O)[C@H]1C[C@H]24
InChI: InChI=1S/C23H22N2O3/c1-3-13-12-24-9-8-23-17-6-4-5-7-18(17)25-20(23)15(14(13)11-19(23)24)10-16(21(25)26)22(27)28-2/h4-7,10,12,14,19H,3,8-9,11H2,1-2H3/t14-,19-,23+/m0/s1
InChIKey: OJPKTXCBMCNJHG-FKHUDQKESA-N
Reference
PubChem CID: 44626772
LOTUS: LTS0236471
SuperNatural Ⅲ: SN0267226-01
NPASS: NPC122106
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Melodinus | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Leuconotis | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 374.44000000000017
TPSA？: 51.54
MolLogP？: 3.0927000000000016
Number of H-Donors: 0
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 40000.0 | nM | 10.1021/np900595v |
| Homo sapiens | HL-60 | IC50 | 40000.0 | nM | 10.1021/np900595v |
| Homo sapiens | KB | IC50 | 25.0 | ug.mL-1 | 10.1021/np900576b |
| Homo sapiens | SK-BR-3 | IC50 | 40000.0 | nM | 10.1021/np900595v |
| Homo sapiens | SMMC-7721 | IC50 | 40000.0 | nM | 10.1021/np900595v |
| None | NON-PROTEIN TARGET | IC50 | 4.62 | ug.mL-1 | 10.1021/np900576b |
| None | NON-PROTEIN TARGET | IC50 | 25.0 | ug.mL-1 | 10.1021/np900576b |
| None | NON-PROTEIN TARGET | IC50 | 12350.0 | nM | 10.1021/np900576b |