156953-84-3
AlkaPlorer ID: AK058406
Synonym: '', 'Doliculide'
IUPAC Name: (3R,9S,11S,13R,14S,16S)-14-hydroxy-3-[(4-hydroxy-3-iodophenyl)methyl]-4,9,11,13-tetramethyl-16-propan-2-yl-1-oxa-4,7-diazacyclohexadecane-2,5,8-trione
Structure
SMILES: CC(C)[C@@H]1C[C@H](O)[C@H](C)C[C@H](C)C[C@H](C)C(O)=NCC(=O)N(C)[C@H](CC2=CC=C(O)C(I)=C2)C(=O)O1
InChI: InChI=1S/C27H41IN2O6/c1-15(2)24-13-23(32)17(4)9-16(3)10-18(5)26(34)29-14-25(33)30(6)21(27(35)36-24)12-19-7-8-22(31)20(28)11-19/h7-8,11,15-18,21,23-24,31-32H,9-10,12-14H2,1-6H3,(H,29,34)/t16-,17+,18-,21+,23-,24-/m0/s1
InChIKey: AGOHOFZYIJTTKY-IMROQKSMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dolabella auricularia | Dolabella | Aplysiidae | Aplysiida | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 616.5370000000003
TPSA？: 119.66
MolLogP？: 4.343700000000004
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Actin, cytoplasmic 1 | Inhibition | nan | % | 10.1016/j.bmc.2014.03.003 |
| Homo sapiens | MCF7 | Activity | nan | None | 10.1016/j.bmc.2014.03.003 |
| Homo sapiens | MCF7 | IC50 | 93.0 | nM | 10.1016/j.bmc.2014.03.003 |
| Homo sapiens | MCF7 | Inhibition | nan | % | 10.1016/j.bmc.2014.03.003 |
| Homo sapiens | MDA-MB-231 | Activity | nan | None | 10.1016/j.bmc.2014.03.003 |
| Homo sapiens | MDA-MB-231 | IC50 | 77.0 | nM | 10.1016/j.bmc.2014.03.003 |
| Homo sapiens | MDA-MB-231 | Inhibition | nan | % | 10.1016/j.bmc.2014.03.003 |