Hyacinthacine B4

Details

• Internal ID: 144e7c6e-d551-4f9a-a538-c0bda11afd32
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: (1R,2R,3R,5R,7S,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
• SMILES (Canonical): CC1CC(C2N1C(C(C2O)O)CO)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@H]2N1[C@@H]([C@H]([C@@H]2O)O)CO)O
• InChI: InChI=1S/C9H17NO4/c1-4-2-6(12)7-9(14)8(13)5(3-11)10(4)7/h4-9,11-14H,2-3H2,1H3/t4-,5-,6+,7-,8-,9-/m1/s1
• InChI Key: PIBHCJDPQRCONN-FJYMVOSHSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₇NO₄
• Molecular Weight: 203.24 g/mol
• Exact Mass: 203.11575802 g/mol
• Topological Polar Surface Area (TPSA): 84.20 Ų
• XlogP: -1.30

Synonyms

• CHEMBL523761
• BDBM50278884
• (1R,2R,3R,5R,7S,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
• (1R*,2R*,3R*,5R*,7S*,7a*R)-3-hydroxymethyl-5-methyl-1,2,7-trihydroxypyrrolizidine

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	97.97%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.11%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.60%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.23%	97.25%
CHEMBL2581	P07339	Cathepsin D	85.00%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.19%	85.14%

Plants that contains it

• Scilla siberica

Cross-Links

• PubChem: 10976560
• LOTUS: LTS0117706
• wikiData: Q105209391