[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoate

Details

• Internal ID: b5d471f6-6dc6-451d-9563-106a4e706f44
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoate
• SMILES (Canonical): CC(C)CC(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
• SMILES (Isomeric): C[C@@H]([C@@](CC(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O
• InChI: InChI=1S/C16H27NO5/c1-10(2)8-16(21,11(3)18)15(20)22-9-12-4-6-17-7-5-13(19)14(12)17/h4,10-11,13-14,18-19,21H,5-9H2,1-3H3/t11-,13-,14+,16-/m0/s1
• InChI Key: GUUJALLPQBZBHH-ZIEJDFEHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₇NO₅
• Molecular Weight: 313.39 g/mol
• Exact Mass: 313.18892296 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: -0.10

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	99.27%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.82%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.24%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.16%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.55%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.67%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	85.29%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.07%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.81%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.23%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.58%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.29%	90.24%
CHEMBL4208	P20618	Proteasome component C5	80.70%	90.00%

Plants that contains it

• Anchusa strigosa

Cross-Links

• PubChem: 11522514
• LOTUS: LTS0102388
• wikiData: Q105020550