(-)-Spectaline

Details

• Internal ID: 53f9eaa3-1b25-4579-97a7-9a3097d30e02
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: 14-[(2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]tetradecan-2-one
• SMILES (Canonical): CC1C(CCC(N1)CCCCCCCCCCCCC(=O)C)O
• SMILES (Isomeric): C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCCCC(=O)C)O
• InChI: InChI=1S/C20H39NO2/c1-17(22)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(23)18(2)21-19/h18-21,23H,3-16H2,1-2H3/t18-,19+,20-/m1/s1
• InChI Key: SMOKZFNZPZHGMX-HSALFYBXSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₉NO₂
• Molecular Weight: 325.50 g/mol
• Exact Mass: 325.298079487 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 5.20

Synonyms

• CHEMBL249464

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	98.71%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.57%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.52%	91.11%
CHEMBL325	Q13547	Histone deacetylase 1	90.63%	95.92%
CHEMBL220	P22303	Acetylcholinesterase	90.15%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.00%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.75%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.31%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.32%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.64%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.56%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.00%	94.33%

Plants that contains it

• Cassia leptophylla
• Senna spectabilis
• Senna spectabilis var. spectabilis

Cross-Links

• PubChem: 10019240
• LOTUS: LTS0199156
• wikiData: Q105256055