methyl 4-{[({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]carbamoyl]amino}butanoate
AlkaPlorer ID: AK009956
Synonym: None
IUPAC Name: methyl 4-[[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]carbamoyl]amino]butanoate
Structure
SMILES: COC(=O)CCCN=C(O)N(CC1=CC(O)=C(O)C(Br)=C1Br)CC1=CC(O)=C(O)C(Br)=C1CC1=CC(O)=C(O)C(Br)=C1Br
InChI: InChI=1S/C27H25Br5N2O9/c1-43-18(38)3-2-4-33-27(42)34(10-13-8-17(37)26(41)23(32)20(13)29)9-12-7-16(36)24(39)21(30)14(12)5-11-6-15(35)25(40)22(31)19(11)28/h6-8,35-37,39-41H,2-5,9-10H2,1H3,(H,33,42)
InChIKey: AVJJIWRKFRKGJG-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Rhodomela confervoides | Rhodomela | Rhodomelaceae | Ceramiales | Florideophyceae | Rhodophyta | None | Eukaryota |
Properties Information
Molecule Weight: 921.022
TPSA？: 183.51
MolLogP？: 7.192900000000007
Number of H-Donors: 7
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 10.0 | ug.mL-1 | 10.1021/np050343g |
| Homo sapiens | A549 | IC50 | 10.0 | ug.mL-1 | 10.1021/np050343g |
| Homo sapiens | Bel-7402 | IC50 | 10.0 | ug.mL-1 | 10.1021/np050343g |
| Homo sapiens | BGC-823 | IC50 | 10.0 | ug.mL-1 | 10.1021/np050343g |
| Homo sapiens | HCT-8 | IC50 | 10.0 | ug.mL-1 | 10.1021/np050343g |