(1S,3R,5S,7R,9R,10R,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazolidine]-14-carbaldehyde
AlkaPlorer ID: AK060257
Synonym: None
IUPAC Name: (1'S,2S,3'R,5'S,7'R,10'R,12'R,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-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(NCCS2)[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/C31H43NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h11,16-17,19-24,26,32,35-36H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1
InChIKey: YLDBWOUPHZGCJG-IGACXKNBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Calotropis gigantea | Calotropis | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Calotropis procera | Calotropis | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 589.7510000000005
TPSA？: 123.55
MolLogP？: 2.6725000000000003
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 | 5.0 | nM | 10.1021/jm049405a |
| Homo sapiens | HCT-15 | IC50 | 27.0 | nM | 10.1021/jm049405a |
| Homo sapiens | LoVo | IC50 | 17.0 | nM | 10.1021/jm049405a |
| Homo sapiens | Neurogenic locus notch homolog protein 1 | IC50 | 2000.0 | nM | 10.1021/acs.jnatprod.7b00282 |
| Homo sapiens | Neurogenic locus notch homolog protein 1 | Inhibition | nan | % | 10.1021/acs.jnatprod.7b00282 |
| Homo sapiens | U373 MG | IC50 | 32.0 | nM | 10.1021/jm049405a |
| Mus musculus | Mus musculus | MTD | 1.25 | mg kg-1 | 10.1021/jm049405a |
| Sus scrofa | Sus scrofa | IC50 | nan | nM | 10.1021/jm049405a |
| None | NON-PROTEIN TARGET | IC50 | 4.0 | nM | 10.1021/jm049405a |