(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-6,8,16-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol

Details

• Internal ID: 22f85ec4-1641-48d1-90f6-4dada1c83ad1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-6,8,16-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
• SMILES (Canonical): CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)OC)OC)COC
• 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)OC)OC)OC)COC
• InChI: InChI=1S/C25H41NO5/c1-6-26-12-23(13-28-2)8-7-19(30-4)25-15-9-14-17(29-3)11-24(31-5,20(15)21(14)27)16(22(25)26)10-18(23)25/h14-22,27H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24+,25-/m1/s1
• InChI Key: FNFJKGHXFUWFRN-YNLINXDKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₁NO₅
• Molecular Weight: 435.60 g/mol
• Exact Mass: 435.29847341 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 1.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.89%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.62%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.23%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.35%	83.82%
CHEMBL226	P30542	Adenosine A1 receptor	93.20%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.63%	85.14%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.61%	95.58%
CHEMBL204	P00734	Thrombin	91.60%	96.01%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.98%	96.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.18%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.97%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.84%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	85.77%	90.17%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	85.53%	95.52%
CHEMBL1871	P10275	Androgen Receptor	85.39%	96.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.75%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.52%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	84.43%	92.98%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.89%	94.45%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.53%	95.36%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.09%	92.38%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.47%	98.99%
CHEMBL259	P32245	Melanocortin receptor 4	82.19%	95.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.11%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.45%	96.61%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.06%	94.78%
CHEMBL256	P0DMS8	Adenosine A3 receptor	80.29%	95.93%
CHEMBL228	P31645	Serotonin transporter	80.22%	95.51%

Plants that contains it

• Aconitum columbianum

Cross-Links

• PubChem: 162885353
• LOTUS: LTS0211474
• wikiData: Q104998273