100045-73-6
AlkaPlorer ID: AK000762
Synonym: '', 'Ulapualide A'
IUPAC Name: [(E,3R,4R,5R,9S,10S)-1-[formyl(methyl)amino]-11-[(10S,16S,20S,21R,22S)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate
Structure
SMILES: CO[C@H]1C/C=C/C2=NC(=CO2)C2=NC(=CO2)C2=NC(=CO2)[C@@H](C)CC(=O)CCC[C@H](O)CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O)[C@@H]1C
InChI: InChI=1S/C46H64N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-31,34,39-41,44,54H,10,12-14,16-17,20-22H2,1-9H3/b15-11+,19-18+/t27-,28+,29-,30-,31+,34-,39-,40-,41-,44+/m0/s1
InChIKey: LVCVJHOYJVOSGI-JAFKZHOXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Hexabranchus sanguineus | Hexabranchus | Hexabranchidae | Nudibranchia | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 881.0330000000001
TPSA？: 223.83
MolLogP？: 7.144700000000008
Number of H-Donors: 1
Number of H-Acceptors: 16
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 280.0 | nM | 10.1021/acs.jnatprod.6b00896 |
| Homo sapiens | Beta-secretase 1 | Inhibition | nan | % | 10.1021/acs.jnatprod.6b00896 |
| Homo sapiens | DU-145 | IC50 | 250.0 | nM | 10.1021/acs.jnatprod.6b00896 |
| Homo sapiens | MDA-MB-231 | IC50 | 230.0 | nM | 10.1021/acs.jnatprod.6b00896 |