Atroviolacegenin

Details

• Internal ID: b637b05b-0392-4548-ae9b-e1492914a74c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC(C5C4(CC(C(C5)O)O)C)O)C)OC16CCC(CO6)CO
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H](C5)O)O)C)O)C)O[C@]16CC[C@H](CO6)CO
• InChI: InChI=1S/C27H44O6/c1-14-24-23(33-27(14)7-4-15(12-28)13-32-27)10-18-16-8-20(29)19-9-21(30)22(31)11-26(19,3)17(16)5-6-25(18,24)2/h14-24,28-31H,4-13H2,1-3H3/t14-,15-,16+,17-,18-,19+,20+,21+,22+,23-,24-,25-,26+,27+/m0/s1
• InChI Key: ZLPWWTIBBVLQOC-UAANVFKFSA-N
• Popularity: 1 reference 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: 3.00

Synonyms

• CHEMBL522863
• (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol

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	97.55%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.16%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.44%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.12%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.83%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.47%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.26%	89.05%
CHEMBL1914	P06276	Butyrylcholinesterase	89.33%	95.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.94%	95.93%
CHEMBL237	P41145	Kappa opioid receptor	88.28%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.70%	95.50%
CHEMBL204	P00734	Thrombin	85.60%	96.01%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.02%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	84.11%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	83.43%	98.03%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.90%	92.78%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.53%	95.48%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.34%	82.69%

Plants that contains it

• Allium atroviolaceum

Cross-Links

• PubChem: 11605097
• LOTUS: LTS0063606
• wikiData: Q105379079