Cathine
AlkaPlorer ID: AK008660
Synonym: None
IUPAC Name: [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
Structure
SMILES: C[C@H]([NH3+])[C@@H](O)C1=CC=CC=C1
InChI: InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9+/m0/s1
InChIKey: DLNKOYKMWOXYQA-IONNQARKSA-O
Reference
ÜBER DIE ALKALOIDE AUS<i>CATHA EDULIS</i>
PubChem CID: 6918945
LOTUS: LTS0119764
SuperNatural Ⅲ: SN0068969-03
NPASS: NPC108607
Source
Properties Information
Molecule Weight: 152.21699999999998
TPSA？: 47.870000000000005
MolLogP？: 0.3503999999999995
Number of H-Donors: 2
Number of H-Acceptors: 1
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bos taurus | Phenylethanolamine N-methyltransferase | Ki | 3700000.0 | nM | 10.1021/jm00118a021 |
| Equus caballus | Ferritin light chain | Potency | 251.2 | nM | None |
| Homo sapiens | Cytochrome P450 1A2 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C19 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C9 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2D6 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 3A4 | AC50 | nan | None | None |
| Homo sapiens | Histone acetyltransferase GCN5 | Potency | 125.9 | nM | None |
| Homo sapiens | Hypoxia-inducible factor 1 alpha | Potency | 6309.6 | nM | None |
| Homo sapiens | Prelamin-A/C | Potency | 7943.3 | nM | None |
| Homo sapiens | Whole blood | Retention_time | 2.05 | min | 10.1007/s00044-012-9977-1 |
| Rattus norvegicus | Rattus norvegicus | ED50 | 1.61 | mg.kg-1 | 10.1021/acs.jmedchem.7b00085 |
| None | No relevant target | pKa | 9.19 | None | 10.1007/s11095-013-1232-z |