alpha-5-C-(1,3,4-Trihydroxybutyl)hyacinthacine A1

Details

• Internal ID: 507aaa06-cd41-4144-9a57-d5319ef9fa2e
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: 4-[(3S,5R,6R,7S,8R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]butane-1,2,4-triol
• SMILES (Canonical): C1CC(N2C1C(C(C2CO)O)O)C(CC(CO)O)O
• SMILES (Isomeric): C1C[C@H](N2[C@H]1[C@@H]([C@@H]([C@H]2CO)O)O)C(CC(CO)O)O
• InChI: InChI=1S/C12H23NO6/c14-4-6(16)3-10(17)7-1-2-8-11(18)12(19)9(5-15)13(7)8/h6-12,14-19H,1-5H2/t6?,7-,8+,9+,10?,11-,12+/m0/s1
• InChI Key: HFTWYUZUQUCVPO-NTMPOCDESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₃NO₆
• Molecular Weight: 277.31 g/mol
• Exact Mass: 277.15253745 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: -2.20

Synonyms

• BDBM50242070
• alpha-5-C-(1,3,4-Trihydroxybutyl)hyacinthacine A1

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	96.67%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.02%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.48%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	90.27%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.78%	97.09%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	88.16%	97.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.31%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	85.81%	98.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.72%	98.05%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.52%	97.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.28%	97.29%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	80.04%	95.61%

Plants that contains it

• Scilla peruviana

Cross-Links

• PubChem: 11482798
• LOTUS: LTS0171009
• wikiData: Q105027541