5-(1,3-dihydroxybutyl)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol

Details

• Internal ID: b4ba9cc2-c20e-4c49-8a50-5b71895395ab
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: 5-(1,3-dihydroxybutyl)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
• SMILES (Canonical): CC(CC(C1CCC2N1C(C(C2O)O)CO)O)O
• SMILES (Isomeric): CC(CC(C1CCC2N1C(C(C2O)O)CO)O)O
• InChI: InChI=1S/C12H23NO5/c1-6(15)4-10(16)7-2-3-8-11(17)12(18)9(5-14)13(7)8/h6-12,14-18H,2-5H2,1H3
• InChI Key: BWAQHMTWORTVIR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₃NO₅
• Molecular Weight: 261.31 g/mol
• Exact Mass: 261.15762283 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: -1.20

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	97.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.34%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	90.38%	98.10%
CHEMBL226	P30542	Adenosine A1 receptor	88.93%	95.93%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.82%	97.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.89%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.86%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.69%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.54%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.16%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.04%	97.14%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.91%	98.46%

Plants that contains it

• Scilla peruviana

Cross-Links

• PubChem: 73699058
• LOTUS: LTS0122508
• wikiData: Q104947083