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

Details

• Internal ID: af096eb0-ccf9-4e3e-a67e-46926f6639d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
• IUPAC Name: (1S,2S,3S,4S,5R,6S,8R,9R,10S,13S,16S,17S)-11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
• SMILES (Canonical): CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC
• SMILES (Isomeric): CCN1C[C@H]2CC[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)OC)O)OC
• InChI: InChI=1S/C22H35NO4/c1-4-23-10-11-5-6-17(27-3)22-13(11)8-15(20(22)23)21(25)9-16(26-2)12-7-14(22)18(21)19(12)24/h11-20,24-25H,4-10H2,1-3H3/t11-,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22-/m1/s1
• InChI Key: VCOQRRVEIUTMFC-DLIUHJQGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₅NO₄
• Molecular Weight: 377.50 g/mol
• Exact Mass: 377.25660860 g/mol
• Topological Polar Surface Area (TPSA): 62.20 Ų
• XlogP: 1.20

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	99.41%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.19%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.36%	85.14%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.29%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	93.01%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.42%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.39%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	90.39%	90.17%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.62%	95.36%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.11%	91.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.69%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.74%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.20%	96.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.87%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.59%	94.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.92%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.72%	98.99%
CHEMBL1871	P10275	Androgen Receptor	83.49%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.35%	94.45%
CHEMBL3820	P35557	Hexokinase type IV	82.83%	91.96%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.17%	90.24%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.12%	82.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.98%	97.50%
CHEMBL2581	P07339	Cathepsin D	81.68%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.12%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.72%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.50%	91.11%

Plants that contains it

• Aconitum nasutum

Cross-Links

• PubChem: 163006593
• LOTUS: LTS0075759
• wikiData: Q105283852