Gelliusine A; Diastereoisomer
AlkaPlorer ID: AK299131
Synonym: Gelliusine B
IUPAC Name: 2,6-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol
Structure
SMILES: NCCC1=C(C(CN)C2=CNC3=C2C=CC(Br)=C3)NC2=CC(C(CN)C3=CNC4=C3C=CC(Br)=C4)=C(O)C=C12
InChI: InChI=1S/C30H30Br2N6O/c31-15-1-3-17-24(13-36-26(17)7-15)22(11-34)21-9-28-20(10-29(21)39)19(5-6-33)30(38-28)23(12-35)25-14-37-27-8-16(32)2-4-18(25)27/h1-4,7-10,13-14,22-23,36-39H,5-6,11-12,33-35H2
InChIKey: CYAJKOUHPRYFRD-UHFFFAOYSA-N
Reference
Nonsymmetrical β-Carboline Dimers from an Ascidian, <i>Didemnum</i> sp.
PubChem CID: 157833
CAS: 159992-42-4
LOTUS: LTS0125522
NPASS: NPC477607
COCONUT: CNP0322420.1
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 650.4190000000002
TPSA？: 145.66
MolLogP？: 6.043500000000004
Number of H-Donors: 7
Number of H-Acceptors: 4
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cavia porcellus | Ileum | Activity | nan | None | 10.1021/np50111a020 |
| Homo sapiens | Bradykinin B2 receptor | Inhibition | 93.0 | % | 10.1021/np50122a017 |
| Homo sapiens | Bradykinin B2 receptor | Inhibition | 100.0 | % | 10.1021/np50122a017 |
| Homo sapiens | Calcitonin gene-related peptide type 1 receptor | Activity | nan | None | 10.1021/np50122a017 |
| Homo sapiens | HT-29 | IC50 | 10.0 | ug.mL-1 | 10.1016/j.ejmech.2017.04.003 |
| Homo sapiens | HT-29 | IC50 | 10.0 | ug.mL-1 | 10.1021/np50111a020 |
| Homo sapiens | KB | IC50 | 10.0 | ug.mL-1 | 10.1016/j.ejmech.2017.04.003 |
| Homo sapiens | KB | IC50 | 10.0 | ug.mL-1 | 10.1021/np50111a020 |
| Homo sapiens | Neurokinin 3 receptor | Activity | nan | None | 10.1021/np50122a017 |
| Mus musculus | P388 | IC50 | 10.0 | ug.mL-1 | 10.1016/j.ejmech.2017.04.003 |
| Mus musculus | P388 | IC50 | 10.0 | ug.mL-1 | 10.1021/np50111a020 |
| Rattus norvegicus | Somatostatin receptor | Activity | nan | None | 10.1021/np50122a017 |
| None | NON-PROTEIN TARGET | IC50 | 10.0 | ug.mL-1 | 10.1021/np50111a020 |
| None | Unchecked | Activity | nan | None | 10.1021/np50111a020 |
| None | Unchecked | Activity | nan | None | 10.1021/np50122a017 |
| None | Unchecked | IC50 | 10.0 | ug.mL-1 | 10.1016/j.ejmech.2017.04.003 |
| None | Unchecked | Inhibition | 62.0 | % | 10.1021/np50122a017 |
| None | Unchecked | Inhibition | 90.0 | % | 10.1021/np50122a017 |