2-[2-(3',4'-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 2e68d4e1-16cd-4e6e-93d5-0c945a4106e2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-(3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1COC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)C(C1O)O
• SMILES (Isomeric): CC1COC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)C(C1O)O
• InChI: InChI=1S/C45H74O19/c1-17-16-57-45(39(56)29(17)48)18(2)28-25(64-45)13-24-22-7-6-20-12-21(8-10-43(20,4)23(22)9-11-44(24,28)5)59-42-38(63-40-34(53)32(51)30(49)19(3)58-40)36(55)37(27(15-47)61-42)62-41-35(54)33(52)31(50)26(14-46)60-41/h17-42,46-56H,6-16H2,1-5H3
• InChI Key: REAGOFMVEKLHAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₉
• Molecular Weight: 919.10 g/mol
• Exact Mass: 918.48243013 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: -0.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.09%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.01%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.56%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.43%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.30%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.18%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	88.26%	98.10%
CHEMBL1871	P10275	Androgen Receptor	87.60%	96.43%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.52%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.50%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	87.34%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.81%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.47%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.44%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.33%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.28%	92.86%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.10%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.59%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.34%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.11%	86.33%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.03%	80.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.89%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	81.62%	92.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.91%	97.86%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.77%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.35%	96.77%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.04%	98.46%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 162898511
• LOTUS: LTS0167396
• wikiData: Q105234592