(1S,2S,3S,4S,5S,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8,16-tetrol

Details

• Internal ID: 478fe871-c87d-43d0-8dc2-c50fe40ec637
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (1S,2S,3S,4S,5S,6R,8R,9S,10R,13R,16R,17R)-11-ethyl-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8,16-tetrol
• SMILES (Canonical): CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)O)O)O)C
• SMILES (Isomeric): CCN1C[C@@]2(CC[C@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@@]5(C[C@H]([C@@H]6C[C@H]4[C@H]5[C@H]6O)O)O)O)C
• InChI: InChI=1S/C21H33NO4/c1-3-22-9-19(2)5-4-15(24)21-11-6-10-13(23)8-20(26,16(11)17(10)25)12(18(21)22)7-14(19)21/h10-18,23-26H,3-9H2,1-2H3/t10-,11-,12-,13+,14+,15+,16-,17-,18+,19-,20+,21+/m0/s1
• InChI Key: UMENVHXIPMXIRD-XDMLEESQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₃NO₄
• Molecular Weight: 363.50 g/mol
• Exact Mass: 363.24095853 g/mol
• Topological Polar Surface Area (TPSA): 84.20 Ų
• XlogP: 0.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.48%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.31%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.88%	95.58%
CHEMBL221	P23219	Cyclooxygenase-1	95.57%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.46%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.60%	95.93%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	92.66%	87.16%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.50%	100.00%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	89.85%	88.81%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.56%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.83%	96.38%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	88.63%	95.42%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.35%	85.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.42%	90.24%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.13%	97.50%
CHEMBL204	P00734	Thrombin	85.85%	96.01%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.74%	91.03%
CHEMBL1937	Q92769	Histone deacetylase 2	84.92%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.79%	96.61%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	83.30%	95.52%
CHEMBL2581	P07339	Cathepsin D	82.85%	98.95%
CHEMBL1871	P10275	Androgen Receptor	82.63%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.40%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.17%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.12%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.53%	95.89%

Plants that contains it

• Aconitum variegatum

Cross-Links

• PubChem: 162992278
• LOTUS: LTS0088248
• wikiData: Q105275526