Thorectandramine
AlkaPlorer ID: AK316066
Synonym: None
IUPAC Name: 20-[2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl]-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-ol
Structure
SMILES: CNCC(O)C1=CC=C(O)C(C2(O)C3=CC=CC=C3N3C=CC4=C5C=CC=CC5=NC4=C32)=C1
InChI: InChI=1S/C27H23N3O3/c1-28-15-24(32)16-10-11-23(31)20(14-16)27(33)19-7-3-5-9-22(19)30-13-12-18-17-6-2-4-8-21(17)29-25(18)26(27)30/h2-14,24,28,31-33H,15H2,1H3
InChIKey: UGMSHHBPWHIIGZ-UHFFFAOYSA-N
Reference
Thorectandramine, a novel β-carboline alkaloid from the marine sponge Thorectandra sp.
PubChem CID: 101188743
CAS: 459165-95-8
LOTUS: LTS0207770
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Thorectandra | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 437.4990000000002
TPSA？: 90.54
MolLogP？: 3.686300000000003
Number of H-Donors: 4
Number of H-Acceptors: 6
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 27.0 | ug.mL-1 | 10.1016/j.ejmech.2021.113688 |
| Homo sapiens | MCF7 | IC50 | 27.0 | ug.mL-1 | 10.1016/j.ejmech.2021.113688 |
| Homo sapiens | OVCAR-3 | IC50 | 27.0 | ug.mL-1 | 10.1016/j.ejmech.2021.113688 |