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

Details

• Internal ID: 8faf80bc-46ad-4d26-a2a9-7edb91abc45e
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
• SMILES (Canonical): CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
• SMILES (Isomeric): C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1[C@H](CC2)O)O)O
• InChI: InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15-/m0/s1
• InChI Key: SFVVQRJOGUKCEG-NHULGOKLSA-N
• Popularity: 40 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅NO₅
• Molecular Weight: 299.36 g/mol
• Exact Mass: 299.17327290 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: -0.40

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	99.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.19%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.34%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.20%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.12%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.88%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.25%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.12%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.99%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.67%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.31%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.31%	95.56%

Plants that contains it

• Ageratum conyzoides
• Critonia portoricensis
• Cynoglossum creticum
• Cynoglossum officinale
• Cynoglossum zeylanicum
• Eupatorium cannabinum
• Eupatorium rotundifolium
• Heliotropium suaveolens
• Moltkiopsis ciliata

Cross-Links

• PubChem: 102004948
• LOTUS: LTS0269268
• wikiData: Q104251026