Tuberoside K

Details

• Internal ID: b9802bf3-8b85-48f5-aa9b-3d16ff43ebed
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-hydroxy-6-[15-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC19CCC(CO9)CO
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC19CCC(CO9)CO
• InChI: InChI=1S/C45H74O18/c1-18-30-28(63-45(18)11-8-21(15-46)17-56-45)13-25-23-7-6-22-12-27(26(48)14-44(22,5)24(23)9-10-43(25,30)4)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h18-42,46-55H,6-17H2,1-5H3
• InChI Key: VFFZTNVCORWDDD-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₈
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.48751551 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 0.00

Synonyms

There are no found synonyms.

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	97.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.59%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.58%	96.61%
CHEMBL1951	P21397	Monoamine oxidase A	93.25%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.22%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.66%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.87%	96.21%
CHEMBL226	P30542	Adenosine A1 receptor	89.64%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.16%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	89.02%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.09%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.50%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.75%	95.58%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.62%	89.05%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.76%	95.83%
CHEMBL1914	P06276	Butyrylcholinesterase	84.66%	95.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.47%	97.86%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.28%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.04%	86.33%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.56%	92.78%
CHEMBL220	P22303	Acetylcholinesterase	81.49%	94.45%
CHEMBL233	P35372	Mu opioid receptor	81.46%	97.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.43%	92.86%
CHEMBL204	P00734	Thrombin	81.43%	96.01%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.32%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.09%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.44%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.33%	92.62%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.15%	98.05%

Plants that contains it

• Allium tuberosum

Cross-Links

• PubChem: 78200900
• LOTUS: LTS0090899
• wikiData: Q105285270