TETRAHYDROPALMATINE

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Synonyms
Status
Molecule Category Free-form
UNII 3X69CO5I79

Structure

InChI Key AEQDJSLRWYMAQI-KRWDZBQOSA-N
Smiles COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChI
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25NO4
Molecular Weight 355.43
AlogP 3.38
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 40.16
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 25
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - - 41.2
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 450 - 153-305 85.4-96.9
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - - 33-84.9
Membrane receptor
- 22.78 - 153-305 33-84.9
Surface antigen
- 22.78 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 106.92-186.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 106.92-186.7
Homo sapiens
- 22.78-450 - 153-305 33-96.9
Human immunodeficiency virus 1
- - - - 25

Related Entries

Cross References

Resources Reference
ChEBI 16563
ChEMBL CHEMBL487182
DrugBank DB12093
FDA SRS 3X69CO5I79
KEGG C02890
PubChem 72301
SureChEMBL SCHEMBL230850
ZINC ZINC000019535049
CONTENTS