[7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	70a64246-36eb-49ab-9fc5-d4f97c44bcf7
Taxonomy	Alkaloids and derivatives
IUPAC Name	[7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
SMILES (Canonical)	CC(=CC(=O)OC1CCN2C1C(=CC2)CO)C
SMILES (Isomeric)	CC(=CC(=O)OC1CCN2C1C(=CC2)CO)C
InChI	InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,7,11,13,15H,4-6,8H2,1-2H3
InChI Key	JWVMHVYNWULPCC-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₃H₁₉NO₃
Molecular Weight	237.29 g/mol
Exact Mass	237.13649347 g/mol
Topological Polar Surface Area (TPSA)	49.80 Å²
XlogP	0.70

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.29%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.23%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.07%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.50%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.76%	95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.