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

Details

• Internal ID: 5dbb0de9-ea4e-48c6-a054-92eee98ae2cd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C39H64O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h18-36,40-45H,6-17H2,1-5H3
• InChI Key: GJVMWJXVJKLODQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₂
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.43977747 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 3.80

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	97.96%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.03%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.33%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	94.72%	98.10%
CHEMBL233	P35372	Mu opioid receptor	93.63%	97.93%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	92.64%	97.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.61%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.39%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.90%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.87%	89.05%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.84%	97.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.58%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.55%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	88.90%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.90%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.63%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.16%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.47%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	86.45%	92.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.43%	97.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.81%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.62%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.65%	93.10%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.63%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.46%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.72%	98.05%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.28%	98.99%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.25%	95.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.80%	96.77%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.47%	96.67%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.88%	86.92%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 73813304
• LOTUS: LTS0227829
• wikiData: Q105009575