(7R,8R)-7,8-dimethoxy-1-(methoxymethyl)-6,7-dihydro-5H-pyrrolizin-3-one

Details

• Internal ID: 04b8b96c-94ee-4141-9274-f461c281101e
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (7R,8R)-7,8-dimethoxy-1-(methoxymethyl)-6,7-dihydro-5H-pyrrolizin-3-one
• SMILES (Canonical): COCC1=CC(=O)N2C1(C(CC2)OC)OC
• SMILES (Isomeric): COCC1=CC(=O)N2[C@@]1([C@@H](CC2)OC)OC
• InChI: InChI=1S/C11H17NO4/c1-14-7-8-6-10(13)12-5-4-9(15-2)11(8,12)16-3/h6,9H,4-5,7H2,1-3H3/t9-,11-/m1/s1
• InChI Key: XYBQMIIKSZQHMT-MWLCHTKSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇NO₄
• Molecular Weight: 227.26 g/mol
• Exact Mass: 227.11575802 g/mol
• Topological Polar Surface Area (TPSA): 48.00 Ų
• XlogP: -1.10

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	96.62%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.42%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.87%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.75%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.97%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.75%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.94%	95.89%
CHEMBL1871	P10275	Androgen Receptor	83.66%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.26%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.81%	92.94%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.68%	94.66%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.65%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.38%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.34%	94.45%

Plants that contains it

• Senecio vulgaris

Cross-Links

• PubChem: 162869719
• LOTUS: LTS0154341
• wikiData: Q105344421