4-(2-{[3-(Ethoxycarbonyl)-2-phenyl-1-benzofuran-5-yl]oxy}acetohydrazido)-4-oxobutanoic acid
AlkaPlorer ID: AK260527
Synonym: None
IUPAC Name: 4-[2-[2-[(3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxy]acetyl]hydrazinyl]-4-oxobutanoic acid
Structure
SMILES: CCOC(=O)C1=C(C2=CC=CC=C2)OC2=CC=C(OCC(=O)NNC(=O)CCC(=O)O)C=C12
InChI: InChI=1S/C23H22N2O8/c1-2-31-23(30)21-16-12-15(32-13-19(27)25-24-18(26)10-11-20(28)29)8-9-17(16)33-22(21)14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H,24,26)(H,25,27)(H,28,29)
InChIKey: OLDIUYHGXLRYHL-UHFFFAOYSA-N
Reference
Cytotoxic withanolides from the leaves of Moroccan<i>Withania frutescens</i>
PubChem CID: 3845512
COCONUT: CNP0460303
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 454.4350000000003
TPSA？: 144.17
MolLogP？: 2.6674999999999995
Number of H-Donors: 3
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Ataxin-2 | Potency | 10000.0 | nM | None |
| Homo sapiens | Chromobox protein homolog 1 | Potency | 79432.8 | nM | None |
| Homo sapiens | Eyes absent homolog 2 | Potency | 22387.2 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 3162.3 | nM | None |
| Homo sapiens | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Potency | 50118.7 | nM | None |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Potency | 79432.8 | nM | None |
| None | Unchecked | Potency | 8912.5 | nM | None |
| None | Unchecked | Potency | 32642.7 | nM | None |