[(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

Details

• Internal ID: 97868978-c7d6-4d1d-a927-929c04a3cf84
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: [(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1(CCN2C1C(CC2)O)O
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC[C@]1(CCN2[C@H]1[C@H](CC2)O)O
• InChI: InChI=1S/C13H21NO4/c1-3-9(2)12(16)18-8-13(17)5-7-14-6-4-10(15)11(13)14/h3,10-11,15,17H,4-8H2,1-2H3/b9-3-/t10-,11-,13-/m0/s1
• InChI Key: YVRMERSDBXNQSI-TZERFRKQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₁NO₄
• Molecular Weight: 255.31 g/mol
• Exact Mass: 255.14705815 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 0.30

Synonyms

There are no found synonyms.

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	97.60%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.58%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	90.77%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.89%	96.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.56%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.93%	91.11%
CHEMBL240	Q12809	HERG	85.71%	89.76%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.43%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.22%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.10%	93.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.01%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.87%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.08%	91.19%
CHEMBL5028	O14672	ADAM10	82.96%	97.50%
CHEMBL1871	P10275	Androgen Receptor	82.95%	96.43%
CHEMBL2581	P07339	Cathepsin D	82.07%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.76%	97.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.28%	95.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.17%	89.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.48%	90.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.18%	94.33%

Plants that contains it

• Heliotropium bracteatum

Cross-Links

• PubChem: 162953448
• LOTUS: LTS0058926
• wikiData: Q105365879