Aequaline
AlkaPlorer ID: AK013696
Synonym: 'Discretamine', '(-)-Discretamine'
IUPAC Name: (13aR)-2,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-3,10-diol
Structure
SMILES: COC1=CC2=C(C=C1O)CCN1CC3=C(OC)C(O)=CC=C3C[C@H]21
InChI: InChI=1S/C19H21NO4/c1-23-18-9-13-12(8-17(18)22)5-6-20-10-14-11(7-15(13)20)3-4-16(21)19(14)24-2/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m1/s1
InChIKey: OPLHOPJAFJJLPX-OAHLLOKOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Monanthotaxis cauliflora | Monanthotaxis | Annonaceae | Magnoliales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 327.38
TPSA？: 62.16000000000001
MolLogP？: 2.770500000000001
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Dopamine D1 receptor | Inhibition | 67.1 | % | 10.1016/j.bmc.2012.12.016 |
| Homo sapiens | Dopamine D1 receptor | Ki | nan | None | 10.1016/j.bmc.2012.12.016 |
| Homo sapiens | Dopamine D2 receptor | Inhibition | 27.7 | % | 10.1016/j.bmc.2012.12.016 |
| Homo sapiens | Dopamine D2 receptor | Ki | nan | None | 10.1016/j.bmc.2012.12.016 |
| Homo sapiens | Serotonin 1a (5-HT1a) receptor | Inhibition | 13.2 | % | 10.1016/j.bmc.2012.12.016 |
| Homo sapiens | Serotonin 1a (5-HT1a) receptor | Ki | nan | None | 10.1016/j.bmc.2012.12.016 |
| Homo sapiens | Serotonin 2a (5-HT2a) receptor | Inhibition | 13.9 | % | 10.1016/j.bmc.2012.12.016 |
| Homo sapiens | Serotonin 2a (5-HT2a) receptor | Ki | nan | None | 10.1016/j.bmc.2012.12.016 |