Lycopsamine N-oxide

Details

• Internal ID: 18ec2245-bafb-4b31-8126-3c015aaabf6c
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
• SMILES (Canonical): CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
• SMILES (Isomeric): C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
• InChI: InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1
• InChI Key: DNAWGBOKUFFVMB-FVZLBROTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅NO₆
• Molecular Weight: 315.36 g/mol
• Exact Mass: 315.16818752 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: -1.00

Synonyms

• 95462-15-0
• (+)-Lycopsamine N-Oxide
• [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
• Lycopsamine N-oxide , HPLC Grade
• HY-N9512
• MFCD31697780
• NSC369514
• NSC-369514
• 1ST14172
• CS-0182699
• Intermedine-N-oxide 100 microg/mL in Water
• Lycopsamine-N-oxide 100 microg/mL in Water
• Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, N-oxide, [1R-[1?,7(2S*,3R*),7a?]]-; Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl)methyl ester, [1R-[1?,7(2S*,3R*),7a?]]-; Intermedine N-oxide

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	98.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.61%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.38%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.46%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.99%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.79%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.18%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.29%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.81%	94.45%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	83.48%	94.97%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.86%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	81.56%	83.82%

Plants that contains it

• Neatostema apulum
• Symphytum officinale

Cross-Links

• PubChem: 340067
• LOTUS: LTS0154910
• wikiData: Q104253911