None
AlkaPlorer ID: AK324482
Synonym: None
IUPAC Name: (1S,5S,7E,9S,11E,13S,16S,17R,18S)-5-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,6,20-trione
Structure
SMILES: CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)C(=O)[C@@H](O)CCC(=O)[C@]23C(O)=N[C@@H](CC2=CNC4=CC=CC=C24)[C@@H]3[C@@H]1C
InChI: InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26-27,29,33,35H,8,12-13,16H2,1-4H3,(H,34,38)/b9-7+,20-14+/t18-,21+,23-,26-,27-,29-,32+/m0/s1
InChIKey: CRHLZSYWDYOVAW-YOVJHOBQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 514.6660000000002
TPSA？: 102.75
MolLogP？: 5.6855000000000055
Number of H-Donors: 3
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 14260.0 | nM | 10.1021/np500626x |
| Homo sapiens | HL-60 | IC50 | 12580.0 | nM | 10.1021/np500626x |
| Homo sapiens | MCF7 | IC50 | 14810.0 | nM | 10.1021/np500626x |
| Homo sapiens | SMMC-7721 | IC50 | 13840.0 | nM | 10.1021/np500626x |
| Homo sapiens | SW480 | IC50 | 20550.0 | nM | 10.1021/np500626x |
| None | ADMET | IC50 | 16030.0 | nM | 10.1021/np500626x |