Methyllycaconitine Perchlorate, Delphinium sp.

Details

• Internal ID: 44502334-94ac-47b0-84ce-e68f91ff71e2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
• SMILES (Isomeric): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
• InChI: InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3
• InChI Key: XLTANAWLDBYGFU-UHFFFAOYSA-N
• Popularity: 415 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₀N₂O₁₀
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.34654580 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 1.00

Synonyms

• Methyllycaconitine Perchlorate, Delphinium sp.
• 21019-30-7
• Delartine
• (11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
• Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-, (1alpha,6beta,14alpha,16beta)-
• NSC624746
• MELLICTINE
• SCHEMBL454349
• CHEBI:91631
• CHEBI:182007
• LSM-1457
• Q3333710
• BRD-A32164164-048-01-4
• Q27163459
• (ethyl-dihydroxy-tetramethoxy-[?]yl)methyl 2-(3-methyl-2,5-dioxo-pyrrolidin-1-yl)benzoate
• (20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl)methyl 2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	1 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.35%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.41%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.94%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.74%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.73%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.55%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	92.11%	92.67%
CHEMBL299	P17252	Protein kinase C alpha	91.14%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.59%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.19%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.31%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.62%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.34%	93.03%
CHEMBL1902	P62942	FK506-binding protein 1A	85.04%	97.05%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.74%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	82.74%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.46%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.90%	97.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.55%	93.00%

Plants that contains it

• Delphinium andersonii
• Delphinium cuneatum
• Delphinium delavayi
• Delphinium elatum
• Delphinium glaucescens
• Delphinium oreophilum
• Delphinium scabriflorum
• Delphinium umbrosum
• Delphinium winklerianum
• Delphinium yunnanense
• Inula royleana

Cross-Links

• PubChem: 494471
• LOTUS: LTS0054632
• wikiData: Q27163459