Delphatine

Details

• Internal ID: 96951c72-26ef-4487-913d-433f19b5a61c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: 11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC
• SMILES (Isomeric): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC
• InChI: InChI=1S/C26H43NO7/c1-7-27-12-23(13-30-2)9-8-17(32-4)25-15-10-14-16(31-3)11-24(28,18(15)19(14)33-5)26(29,22(25)27)21(34-6)20(23)25/h14-22,28-29H,7-13H2,1-6H3
• InChI Key: FYNCELMSVIDJLX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₃NO₇
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.30395271 g/mol
• Topological Polar Surface Area (TPSA): 89.80 Ų
• XlogP: 0.00

Synonyms

• 25488-62-4
• 20-ethyl-1,6,14,16-tetramethoxy-4-(methoxymethyl)aconitane-7,8-diol
• DTXSID60948378

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	99.29%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.00%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.04%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.54%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.54%	96.38%
CHEMBL226	P30542	Adenosine A1 receptor	88.79%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.34%	95.58%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.89%	95.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.40%	92.94%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.22%	97.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.92%	97.14%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	84.90%	95.52%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.60%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.55%	92.62%
CHEMBL230	P35354	Cyclooxygenase-2	84.03%	89.63%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.95%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	82.58%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.19%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.01%	100.00%
CHEMBL5319	Q08345	Epithelial discoidin domain-containing receptor 1	81.80%	90.30%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.60%	97.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.58%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.45%	86.33%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	81.39%	92.38%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.90%	89.62%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.89%	88.42%
CHEMBL3820	P35557	Hexokinase type IV	80.78%	91.96%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.71%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.28%	96.61%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.27%	93.03%
CHEMBL1871	P10275	Androgen Receptor	80.13%	96.43%

Plants that contains it

• Aconitum laeve
• Aconitum nasutum
• Delphinium bicolor
• Delphinium biternatum
• Delphinium cyphoplectrum
• Delphinium glaucum

Cross-Links

• PubChem: 185591
• LOTUS: LTS0155274
• wikiData: Q82926210