N-(6,7-dihydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl)-3-methylbut-2-enamide

Details

• Internal ID: ba15d614-7568-4ee7-910f-590c9a7e7312
• Taxonomy: Organoheterocyclic compounds > Pyrrolizines
• IUPAC Name: N-(6,7-dihydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl)-3-methylbut-2-enamide
• SMILES (Canonical): CC1C(C(C2(N1C(=CC2=O)NC(=O)C=C(C)C)C)O)O
• SMILES (Isomeric): CC1C(C(C2(N1C(=CC2=O)NC(=O)C=C(C)C)C)O)O
• InChI: InChI=1S/C14H20N2O4/c1-7(2)5-11(18)15-10-6-9(17)14(4)13(20)12(19)8(3)16(10)14/h5-6,8,12-13,19-20H,1-4H3,(H,15,18)
• InChI Key: KPYVGDDMDIZOCY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀N₂O₄
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.14230712 g/mol
• Topological Polar Surface Area (TPSA): 89.90 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	95.86%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.58%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.86%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.72%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.48%	89.34%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.00%	94.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.42%	81.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.93%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.63%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816129
• LOTUS: LTS0031319
• wikiData: Q104170506