methyl (1R,11S,12S,14R,17S)-14-oxido-12-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

Details

• Internal ID: edfcb642-6ff8-4223-b852-5348f61f8f40
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: methyl (1R,11S,12S,14R,17S)-14-oxido-12-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
• SMILES (Canonical): CC(C1C[N+]2(CCC34C2CC1C(=C3NC5=CC=CC=C45)C(=O)OC)[O-])OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): C[C@@H]([C@@H]1C[N@@+]2(CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC)[O-])O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C26H34N2O9/c1-12(36-25-22(32)21(31)20(30)17(11-29)37-25)14-10-28(34)8-7-26-15-5-3-4-6-16(15)27-23(26)19(24(33)35-2)13(14)9-18(26)28/h3-6,12-14,17-18,20-22,25,27,29-32H,7-11H2,1-2H3/t12-,13-,14-,17+,18-,20+,21-,22+,25+,26+,28+/m0/s1
• InChI Key: MLXOKCCSKZUPCE-ORDRWMOHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄N₂O₉
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.22643067 g/mol
• Topological Polar Surface Area (TPSA): 156.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.76%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.74%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	93.97%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.38%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	91.12%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.29%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	86.93%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.88%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.60%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.39%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	85.68%	94.73%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.47%	91.24%
CHEMBL5028	O14672	ADAM10	85.44%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.31%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.30%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.23%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.95%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.96%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.92%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.70%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.47%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.15%	91.07%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.04%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.98%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.17%	99.23%

Plants that contains it

• Alstonia scholaris

Cross-Links

• PubChem: 163193462
• LOTUS: LTS0185428
• wikiData: Q105167291