7-(2-Methylbutyryl)-9-(2,3-dihydroxybutyryl) retronecine

Details

• Internal ID: 3a425887-4848-4980-852a-60aaf1be6573
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(1R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
• SMILES (Isomeric): CCC(C)C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
• InChI: InChI=1S/C17H27NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h5,10-11,13-15,19-20H,4,6-9H2,1-3H3/t10?,11?,13-,14?,15?/m1/s1
• InChI Key: URBUCYRYSVLIOW-WAMZBAIXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₇NO₆
• Molecular Weight: 341.40 g/mol
• Exact Mass: 341.18383758 g/mol
• Topological Polar Surface Area (TPSA): 96.30 Ų
• XlogP: 0.40

Synonyms

• URBUCYRYSVLIOW-WAMZBAIXSA-N

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	99.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.54%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.31%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.51%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.69%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.38%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.36%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.67%	99.17%

Plants that contains it

• Echium humile

Cross-Links

• PubChem: 6431048
• LOTUS: LTS0147360
• wikiData: Q105277661