Alliogenin

Details

• Internal ID: 2c2aa1fd-8936-4065-9f43-803096deee88
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)O)O)C)O)O)C)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C[C@H]([C@@H](C6)O)O)C)O)O)C)C)OC1
• InChI: InChI=1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26+,27-/m1/s1
• InChI Key: JASYOPOIUHUBJK-XLYQSDPOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₆
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.31378912 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 3.10

Synonyms

• (25R)-spirostan-2alpha,3beta,5alpha,6beta-tetrol
• CHEBI:185828
• LMST01080013
• (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol

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	95.61%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.50%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.36%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.18%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.17%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.39%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.57%	85.14%
CHEMBL204	P00734	Thrombin	91.52%	96.01%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.22%	95.58%
CHEMBL221	P23219	Cyclooxygenase-1	89.16%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.94%	82.69%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.93%	97.31%
CHEMBL1914	P06276	Butyrylcholinesterase	88.56%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.32%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.11%	92.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.77%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.05%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.28%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	84.08%	95.93%
CHEMBL259	P32245	Melanocortin receptor 4	84.03%	95.38%
CHEMBL1871	P10275	Androgen Receptor	83.73%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.54%	89.00%
CHEMBL206	P03372	Estrogen receptor alpha	82.45%	97.64%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	82.38%	87.16%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.30%	97.86%
CHEMBL237	P41145	Kappa opioid receptor	81.64%	98.10%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.55%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.69%	95.89%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.60%	99.17%

Plants that contains it

• Allium giganteum
• Allium karataviense
• Allium minutiflorum
• Allium stipitatum
• Allium turcomanicum

Cross-Links

• PubChem: 14656689
• LOTUS: LTS0031966
• wikiData: Q76423934