(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,13-diol

Details

• Internal ID: ecc91bd9-5e56-4a87-bb05-a58310b48e5b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
• IUPAC Name: (1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,13-diol
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC)OC)O)OC)OC)O
• SMILES (Isomeric): CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)OC)OC)O
• InChI: InChI=1S/C24H39NO6/c1-6-25-11-22(26)8-7-15(29-3)24-13-9-12-14(28-2)10-23(27,16(13)18(12)30-4)17(21(24)25)19(31-5)20(22)24/h12-21,26-27H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22-,23-,24+/m1/s1
• InChI Key: DEHXIDKRAGPUIB-HVAZYCNGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₉NO₆
• Molecular Weight: 437.60 g/mol
• Exact Mass: 437.27773796 g/mol
• Topological Polar Surface Area (TPSA): 80.60 Ų
• XlogP: 0.20

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	99.49%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.92%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.95%	96.38%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.91%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	94.38%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.85%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.82%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.79%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.45%	94.45%
CHEMBL1871	P10275	Androgen Receptor	88.68%	96.43%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	86.65%	92.38%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.20%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.17%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.12%	95.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.95%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.17%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.09%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.06%	91.03%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.04%	97.28%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.46%	96.25%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.91%	82.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.77%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.07%	98.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.98%	92.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.94%	97.50%
CHEMBL228	P31645	Serotonin transporter	81.82%	95.51%
CHEMBL2581	P07339	Cathepsin D	81.70%	98.95%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	81.23%	97.15%
CHEMBL4208	P20618	Proteasome component C5	81.13%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.69%	86.33%
CHEMBL3820	P35557	Hexokinase type IV	80.47%	91.96%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.42%	97.56%
CHEMBL259	P32245	Melanocortin receptor 4	80.21%	95.38%

Plants that contains it

• Aconitum kirinense

Cross-Links

• PubChem: 162935887
• LOTUS: LTS0168843
• wikiData: Q104977243