Methyl 3,4-dimethoxy-14-(2-methoxy-2-oxoethylidene)-9-azatetracyclo[7.5.0.01,6.011,13]tetradec-5-ene-13-carboxylate

Details

• Internal ID: 0b8c7cf8-0448-41ef-bd4c-7b7ad37cd696
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: methyl 3,4-dimethoxy-14-(2-methoxy-2-oxoethylidene)-9-azatetracyclo[7.5.0.01,6.011,13]tetradec-5-ene-13-carboxylate
• SMILES (Canonical): COC1CC23C(=CC1OC)CCN2CC4CC4(C3=CC(=O)OC)C(=O)OC
• SMILES (Isomeric): COC1CC23C(=CC1OC)CCN2CC4CC4(C3=CC(=O)OC)C(=O)OC
• InChI: InChI=1S/C20H27NO6/c1-24-14-7-12-5-6-21-11-13-9-19(13,18(23)27-4)16(8-17(22)26-3)20(12,21)10-15(14)25-2/h7-8,13-15H,5-6,9-11H2,1-4H3
• InChI Key: TWOQSYSNLRYMRO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₇NO₆
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.18383758 g/mol
• Topological Polar Surface Area (TPSA): 74.30 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
CHEMBL4040	P28482	MAP kinase ERK2	98.79%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.10%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.53%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.04%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.59%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.10%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.62%	91.19%
CHEMBL5028	O14672	ADAM10	81.95%	97.50%

Plants that contains it

• Didymocheton lenticellare

Cross-Links

• PubChem: 163026556
• LOTUS: LTS0131790
• wikiData: Q105265962