10,22-dihydroxy-4'-imino-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0?,¹?.0¹?,²³.0¹?,²²]pentacosane-9,2'-[1,3]thiazolidine]-14-carbaldehyde
AlkaPlorer ID: AK058524
Synonym: None
IUPAC Name: (1S,3R,5S,7R,9S,10R,12R,14R,15S,18R,19R,22S,23R)-4'-amino-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde
Structure
SMILES: C[C@@H]1C[C@@]2(NC(=N)CS2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
InChI: InChI=1S/C31H42N2O8S/c1-16-11-30(33-24(32)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-34)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,15-16,18-23,26,36-37H,3-8,10-14H2,1-2H3,(H2,32,33)/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+,31-/m1/s1
InChIKey: JHKLDCGHXADNGS-DJHKYUSNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Calotropis procera | Calotropis | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 602.7500000000005
TPSA？: 147.39999999999998
MolLogP？: 2.64977
Number of H-Donors: 4
Number of H-Acceptors: 10
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 25.0 | nM | 10.1021/jm049405a |
| Homo sapiens | HCT-15 | IC50 | 28.0 | nM | 10.1021/jm049405a |
| Homo sapiens | LoVo | IC50 | 10.0 | nM | 10.1021/jm049405a |
| Homo sapiens | U373 MG | IC50 | 40.0 | nM | 10.1021/jm049405a |
| Mus musculus | Mus musculus | MTD | 5.0 | mg kg-1 | 10.1021/jm049405a |
| Sus scrofa | Sodium/potassium-transporting ATPase alpha-1 chain | IC50 | 68.0 | nM | 10.1021/jm049405a |
| None | NON-PROTEIN TARGET | IC50 | 4.0 | nM | 10.1021/jm049405a |