Neosarranicine

Details

• Internal ID: 1998f59e-1cb8-4738-bc4c-1b7c789479fd
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: [(1S,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C/C)/CO
• InChI: InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5+/t14-,15-,16-/m1/s1
• InChI Key: YMUQRQKYYOWGPN-DQUJFLHPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₇NO₅
• Molecular Weight: 337.40 g/mol
• Exact Mass: 337.18892296 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: 1.80

Synonyms

• 136173-27-8
• Sarracine
• [(1S,7R,8R)-7-[(E)-2-Methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
• C-arrazine
• 2492-09-3
• AKOS040735938

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	97.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.97%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	92.20%	83.82%
CHEMBL2581	P07339	Cathepsin D	89.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.95%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.54%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.94%	93.00%
CHEMBL228	P31645	Serotonin transporter	85.75%	95.51%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.63%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.30%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.28%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.73%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	83.59%	91.19%

Plants that contains it

• Senecio hydrophilus

Cross-Links

• PubChem: 12315335
• LOTUS: LTS0242560
• wikiData: Q104375997