Hyacinthacine A7

Details

• Internal ID: a63cfb13-0008-42a0-9db2-9063c0f8e2ae
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: (1S,2R,3R,5S,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
• SMILES (Canonical): CC1CCC2N1C(C(C2O)O)CO
• SMILES (Isomeric): C[C@H]1CC[C@H]2N1[C@@H]([C@H]([C@H]2O)O)CO
• InChI: InChI=1S/C9H17NO3/c1-5-2-3-6-8(12)9(13)7(4-11)10(5)6/h5-9,11-13H,2-4H2,1H3/t5-,6+,7+,8-,9+/m0/s1
• InChI Key: AGLLYYHKZWZSKX-JTPBWFLFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₇NO₃
• Molecular Weight: 187.24 g/mol
• Exact Mass: 187.12084340 g/mol
• Topological Polar Surface Area (TPSA): 63.90 Ų
• XlogP: -0.30

Synonyms

• CHEMBL505166

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	97.03%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.29%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.21%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	90.13%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.44%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.19%	95.89%

Plants that contains it

• Scilla siberica

Cross-Links

• PubChem: 11116780
• LOTUS: LTS0185610
• wikiData: Q104911871