4',10-dihydroxy-22-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-5'H-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0?,¹?.0¹?,²³.0¹?,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde
AlkaPlorer ID: AK060375
Synonym: None
IUPAC Name: (1'S,2S,3'R,5'S,7'R,10'R,12'R,14'R,15'S,18'R,19'S,22'S,23'R)-10'-hydroxy-22'-(hydroxymethyl)-7',18'-dimethyl-4-oxo-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-14'-carbaldehyde
Structure
SMILES: C[C@@H]1C[C@@]2(N=C(O)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@]54CO)C[C@H]3O[C@@H]2O1
InChI: InChI=1S/C32H43NO9S/c1-17-11-31(33-25(36)14-43-31)32(38)27(40-17)41-23-10-19-3-4-22-21(29(19,15-34)12-24(23)42-32)5-7-28(2)20(6-8-30(22,28)16-35)18-9-26(37)39-13-18/h9,15,17,19-24,27,35,38H,3-8,10-14,16H2,1-2H3,(H,33,36)/t17-,19+,20-,21+,22-,23-,24-,27+,28-,29-,30+,31+,32-/m1/s1
InChIKey: JENFELCBBWGKDL-DMHYMSEJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Calotropis procera | Calotropis | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 617.7610000000004
TPSA？: 144.11
MolLogP？: 3.2870000000000017
Number of H-Donors: 3
Number of H-Acceptors: 10
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 74.0 | nM | 10.1021/jm049405a |
| Homo sapiens | HCT-15 | IC50 | 16.0 | nM | 10.1021/jm049405a |
| Homo sapiens | LoVo | IC50 | 10.0 | nM | 10.1021/jm049405a |
| Homo sapiens | U373 MG | IC50 | 15.0 | nM | 10.1021/jm049405a |
| None | NON-PROTEIN TARGET | IC50 | 8.0 | nM | 10.1021/jm049405a |