Tuberoside D

Details

• Internal ID: 221c71cc-5a28-43c6-a11f-af5543f1bbe9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-hydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C45H74O17/c1-18-9-12-45(55-17-18)19(2)30-28(62-45)14-25-23-8-7-22-13-27(26(47)15-44(22,6)24(23)10-11-43(25,30)5)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3
• InChI Key: PTMUTMGEBGQTEJ-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₇
• Molecular Weight: 887.10 g/mol
• Exact Mass: 886.49260089 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 1.20

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	98.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.55%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.52%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.40%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.62%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	92.46%	95.93%
CHEMBL233	P35372	Mu opioid receptor	92.03%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	91.50%	98.10%
CHEMBL204	P00734	Thrombin	90.82%	96.01%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	90.73%	97.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.70%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.04%	92.86%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.74%	89.05%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	89.62%	97.31%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.16%	96.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.95%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.61%	95.58%
CHEMBL259	P32245	Melanocortin receptor 4	87.15%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.84%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.09%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.60%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.45%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.08%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.41%	96.38%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.93%	95.83%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.28%	97.25%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.85%	94.50%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.81%	96.67%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.78%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.74%	86.33%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.63%	95.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.37%	92.94%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.99%	98.05%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.78%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.75%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.13%	94.45%

Plants that contains it

• Allium tuberosum
• Solanum tuberosum

Cross-Links

• PubChem: 73020465
• LOTUS: LTS0067489
• wikiData: Q105214753