2-Hydroxy-1-(16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9,13-tetraen-11-yl)ethanone

Details

• Internal ID: 22bcd461-8d5b-485a-8c22-afffca0994b5
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: 2-hydroxy-1-(16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9,13-tetraen-11-yl)ethanone
• SMILES (Canonical): CC1C2CN3CCC45C3CC2C(=CO1)C4N(C6=CC=CC=C56)C(=O)CO
• SMILES (Isomeric): CC1C2CN3CCC45C3CC2C(=CO1)C4N(C6=CC=CC=C56)C(=O)CO
• InChI: InChI=1S/C21H24N2O3/c1-12-14-9-22-7-6-21-16-4-2-3-5-17(16)23(19(25)10-24)20(21)15(11-26-12)13(14)8-18(21)22/h2-5,11-14,18,20,24H,6-10H2,1H3
• InChI Key: KOFCAAIDDSFWTB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄N₂O₃
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.17869263 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 1.00

Synonyms

There are no found synonyms.

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	97.83%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.19%	86.33%
CHEMBL233	P35372	Mu opioid receptor	93.21%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.92%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.55%	91.11%
CHEMBL5028	O14672	ADAM10	85.67%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.40%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.97%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.80%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.17%	98.95%

Plants that contains it

• Strychnos henningsii

Cross-Links

• PubChem: 162910828
• LOTUS: LTS0092289
• wikiData: Q105143785