methyl (1R,12S,13R,15S,20S)-12-[(1S)-1-hydroxyethyl]-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate

Details

• Internal ID: 45260502-4f46-40ed-a678-55142f3569c1
• Taxonomy: Alkaloids and derivatives > Aspidospermatan-type alkaloids
• IUPAC Name: methyl (1R,12S,13R,15S,20S)-12-[(1S)-1-hydroxyethyl]-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate
• SMILES (Canonical): CC(C12CC(=C3C4(C1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)OC)C(=O)OC)O
• SMILES (Isomeric): C[C@@H]([C@]12CC(=C3[C@@]4([C@@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=C(N3)C=C(C=C6)OC)C(=O)OC)O
• InChI: InChI=1S/C22H26N2O5/c1-11(25)22-9-13(19(26)28-3)17-21(14-5-4-12(27-2)8-15(14)23-17)6-7-24(20(21)22)10-16-18(22)29-16/h4-5,8,11,16,18,20,23,25H,6-7,9-10H2,1-3H3/t11-,16-,18-,20-,21-,22-/m0/s1
• InChI Key: JHLKAIJXPRFWJH-UZQALQSOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆N₂O₅
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.18417193 g/mol
• Topological Polar Surface Area (TPSA): 83.60 Ų
• XlogP: 1.40

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	99.45%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.09%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.66%	94.45%
CHEMBL4208	P20618	Proteasome component C5	96.21%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.92%	90.71%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.42%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.34%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.79%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.76%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.28%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.04%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.00%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.14%	91.03%
CHEMBL2535	P11166	Glucose transporter	83.82%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.39%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.19%	94.00%
CHEMBL240	Q12809	HERG	82.19%	89.76%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.16%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.67%	86.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.49%	85.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.42%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.19%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.93%	99.15%
CHEMBL4581	P52732	Kinesin-like protein 1	80.85%	93.18%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.69%	91.65%
CHEMBL5028	O14672	ADAM10	80.35%	97.50%

Plants that contains it

• Catharanthus roseus

Cross-Links

• PubChem: 162980901
• LOTUS: LTS0229796
• wikiData: Q105128066