6-Epi-monanchorin

Details

• Internal ID: 4787f9d3-4730-4f19-b511-b6a8dd63eed6
• Taxonomy: Organoheterocyclic compounds > Diazepines > 1,3-diazepines
• IUPAC Name: (1R,5R,7S)-7-pentyl-6-oxa-2,4-diazabicyclo[3.2.2]non-3-en-3-amine
• SMILES (Canonical): CCCCCC1C2CCC(O1)N=C(N2)N
• SMILES (Isomeric): CCCCC[C@H]1[C@H]2CC[C@@H](O1)N=C(N2)N
• InChI: InChI=1S/C11H21N3O/c1-2-3-4-5-9-8-6-7-10(15-9)14-11(12)13-8/h8-10H,2-7H2,1H3,(H3,12,13,14)/t8-,9+,10-/m1/s1
• InChI Key: RVYXBEHIFHTIKB-KXUCPTDWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁N₃O
• Molecular Weight: 211.30 g/mol
• Exact Mass: 211.168462302 g/mol
• Topological Polar Surface Area (TPSA): 59.60 Ų
• XlogP: 1.60

Synonyms

• CHEMBL4575778

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.64%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.15%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.37%	97.09%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.16%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.71%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.10%	95.50%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	86.81%	94.55%
CHEMBL2581	P07339	Cathepsin D	84.75%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	84.70%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.04%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.35%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.07%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 49793699
• LOTUS: LTS0085433
• wikiData: Q105246394