Heliotridine, 7-angelyl-

Details

• Internal ID: 8383e019-04de-439d-aa3c-25381b40b6b8
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC1CCN2C1C(=CC2)CO
• InChI: InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-
• InChI Key: TYGYPIIOOQNWBU-OQFOIZHKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₃
• Molecular Weight: 237.29 g/mol
• Exact Mass: 237.13649347 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 0.50

Synonyms

• Heliotridine, 7-angelyl-
• Heliotridine, 7-angelate (ester)
• Heliotridine, 7-(2-methylcrotonate), (Z)-
• TYGYPIIOOQNWBU-OQFOIZHKSA-N
• 7-(Hydroxymethyl)-(1S,7aR)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methyl-2-butenoate

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	97.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.07%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.44%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.61%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.21%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.19%	93.00%

Plants that contains it

• Cynoglossum creticum
• Cynoglossum officinale
• Praxelis clematidea

Cross-Links

• PubChem: 6433221
• LOTUS: LTS0165312
• wikiData: Q104375495