Astin C
AlkaPlorer ID: AK023005
Synonym: None
IUPAC Name: (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
Structure
SMILES: CC[C@@H]1N=C(O)C[C@H](C2=CC=CC=C2)N=C(O)[C@H](CO)N=C(O)[C@H](CC)N=C(O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C1=O
InChI: InChI=1S/C25H33Cl2N5O6/c1-3-15-22(35)31-18(12-33)23(36)30-17(13-8-6-5-7-9-13)10-19(34)28-16(4-2)25(38)32-11-14(26)20(27)21(32)24(37)29-15/h5-9,14-18,20-21,33H,3-4,10-12H2,1-2H3,(H,28,34)(H,29,37)(H,30,36)(H,31,35)/t14-,15+,16+,17-,18+,20-,21+/m1/s1
InChIKey: YWGAKIGNXGAAQR-DLPAQYCSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aster tataricus | Aster | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 570.474
TPSA？: 170.9
MolLogP？: 3.3011000000000017
Number of H-Donors: 5
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | IC50 | 3420.0 | nM | 10.1016/j.ejmech.2019.111591 |
| None | Unchecked | IC50 | 10830.0 | nM | 10.1016/j.ejmech.2019.111591 |
| None | Unchecked | IC50 | 12600.0 | nM | 10.1016/j.bmcl.2018.05.050 |
| None | Unchecked | Kd | 53000.0 | nM | 10.1016/j.ejmech.2019.111591 |