LY 53857
AlkaPlorer ID: AK000411
Synonym: None
IUPAC Name: (Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
Structure
SMILES: CC(C)N1C=C2C[C@@H]3[C@H](C[C@H](CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4.C(=C\C(=O)O)\C(=O)O
InChI: InChI=1S/C23H32N2O3.C4H4O4/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26;5-3(6)1-2-4(7)8/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14?,15?,17-,19-,21-;/m1./s1
InChIKey: DYJVZTAMQYDCLP-VCSAJMHUSA-N
Reference
Studies on Natural Products from Cuban Plants. Alkaloids from Tabernaemontana citrifolia
PubChem CID: 6437377
CAS: 60634-51-7
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 500.5920000000002
TPSA？: 129.3
MolLogP？: 3.206500000000001
Number of H-Donors: 3
Number of H-Acceptors: 7
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Equus caballus | Ferritin light chain | Potency | 44668.4 | nM | None |
| Homo sapiens | Bloom syndrome protein | Potency | 8912.5 | nM | None |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 44668.4 | nM | None |
| Homo sapiens | Histone-lysine N-methyltransferase MLL | Potency | 79432.8 | nM | None |
| Homo sapiens | Lysine-specific demethylase 4D-like | Potency | 39810.7 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 17782.8 | nM | None |
| Homo sapiens | Muscleblind-like protein 1 | Potency | 7943.3 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 10417.9 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 18526.0 | nM | None |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Potency | 125.9 | nM | None |
| None | NON-PROTEIN TARGET | Potency | 7943.3 | nM | None |
| None | NON-PROTEIN TARGET | Potency | 10000.0 | nM | None |
| None | NON-PROTEIN TARGET | Potency | 11220.2 | nM | None |
| None | NON-PROTEIN TARGET | Potency | 12589.3 | nM | None |
| None | NON-PROTEIN TARGET | Potency | 14125.4 | nM | None |
| None | Unchecked | Potency | 10000.0 | nM | None |
| None | Unchecked | Potency | 39810.7 | nM | None |