Europine oxide

Details

• Internal ID: 5bdde2c2-864f-4db5-b615-72d4a1f21ba6
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
• SMILES (Canonical): CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)OC
• SMILES (Isomeric): C[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])(C(C)(C)O)O)OC
• InChI: InChI=1S/C16H27NO7/c1-10(23-4)16(21,15(2,3)20)14(19)24-9-11-5-7-17(22)8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12-,13+,16-,17?/m0/s1
• InChI Key: UPYLKTQCLCBJQP-QMIVUERCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₇NO₇
• Molecular Weight: 345.39 g/mol
• Exact Mass: 345.17875220 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: -1.90

Synonyms

• AZ5WZB3UL2
• Europine oxide
• 65582-53-8
• europine-N-oxide
• NSC-282143
• NSC 282143
• (+)-Europine N-oxide
• UNII-AZ5WZB3UL2
• CHEMBL464325
• Butanoic acid, 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, N-oxide, (1S-(1alpha,7(2S*,3R*),7aalpha))-
• Europine-N-oxide 100 microg/mL in Water
• L-threo-Pentitol, 1,5-dideoxy-2-C-methyl-4-O-methyl-3-C-[[[(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl]methoxy]carbonyl]-

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	98.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.17%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.65%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.83%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.44%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.82%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.89%	95.89%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.82%	94.97%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.41%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.61%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.94%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	80.75%	94.73%

Plants that contains it

• Heliotropium esfandiarii

Cross-Links

• PubChem: 5484389
• LOTUS: LTS0215302
• wikiData: Q105277065