Littorine

Details

• Internal ID: 12f61bf9-4ad8-44e0-85e0-527852da78c4
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2R)-2-hydroxy-3-phenylpropanoate
• SMILES (Canonical): CN1C2CCC1CC(C2)OC(=O)C(CC3=CC=CC=C3)O
• SMILES (Isomeric): CN1C2CCC1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)O
• InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1
• InChI Key: FNRXUEYLFZLOEZ-LGGPCSOHSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃NO₃
• Molecular Weight: 289.40 g/mol
• Exact Mass: 289.16779360 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 2.70

Synonyms

• CHEBI:6506
• 8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-3-phenylpropanoate
• SCHEMBL24475294
• DTXSID20944553
• (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2R)-2-hydroxy-3-phenylpropanoate
• Q6653346

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.13%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	94.95%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.13%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	90.62%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL238	Q01959	Dopamine transporter	88.20%	95.88%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.57%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.45%	86.33%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	86.94%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.33%	94.08%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	85.04%	97.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.36%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.35%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.28%	95.89%
CHEMBL5028	O14672	ADAM10	82.23%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.92%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.82%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.74%	82.69%

Plants that contains it

• Anthocercis ilicifolia
• Atropa belladonna
• Datura stramonium
• Duboisia leichhardtii
• Duboisia myoporoides
• Hyoscyamus albus

Cross-Links

• PubChem: 443005
• LOTUS: LTS0135027
• wikiData: Q6653346