neopeltolide
AlkaPlorer ID: AK082435
Synonym: None
IUPAC Name: [(1R,5S,7S,9S,11R,13R)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate
Structure
SMILES: CCC[C@H]1C[C@@H](OC)C[C@H](C)C[C@@H]2C[C@@H](OC(=O)/C=C\CCC3=COC(/C=C\CN=C(O)OC)=N3)C[C@H](CC(=O)O1)O2
InChI: InChI=1S/C31H46N2O9/c1-5-9-23-16-24(37-3)14-21(2)15-25-17-26(18-27(40-25)19-30(35)41-23)42-29(34)12-7-6-10-22-20-39-28(33-22)11-8-13-32-31(36)38-4/h7-8,11-12,20-21,23-27H,5-6,9-10,13-19H2,1-4H3,(H,32,36)/b11-8-,12-7-/t21-,23-,24-,25+,26+,27+/m0/s1
InChIKey: YRSJLYCTJWNTMF-KXXBBFITSA-N
Reference
Neopeltolide, a Macrolide from a Lithistid Sponge of the Family Neopeltidae
PubChem CID: 23661650
LOTUS: LTS0187465
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Neopeltidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 590.7140000000003
TPSA？: 138.91
MolLogP？: 5.133400000000005
Number of H-Donors: 1
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 43.9 | nM | 10.1016/j.bmc.2020.115792 |
| Homo sapiens | MCF7 | IC50 | 33.0 | nM | 10.1016/j.bmc.2020.115792 |
| Mus musculus | P388 | IC50 | 0.72 | nM | 10.1016/j.bmc.2020.115792 |
| None | Unchecked | IC50 | 2.0 | nM | 10.1016/j.bmcl.2020.127324 |