2-[3-Hydroxy-2-(hydroxymethyl)-6-(10-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-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 676df7c8-e379-45e5-8d4c-681d6df33f92
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[3-hydroxy-2-(hydroxymethyl)-6-(10-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-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)O)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)O)C)C)OC1
• InChI: InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h18-42,46-56H,5-17H2,1-4H3
• InChI Key: IQHXARVDUZKXAP-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: 0.40

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	97.79%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.63%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.89%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	94.61%	98.10%
CHEMBL233	P35372	Mu opioid receptor	93.08%	97.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.26%	89.05%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.84%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.44%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.50%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.26%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.22%	97.25%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.19%	97.86%
CHEMBL5255	O00206	Toll-like receptor 4	88.15%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	87.38%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.36%	96.77%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.81%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.63%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.51%	91.24%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.43%	97.31%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.39%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.44%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.32%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.75%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.60%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.64%	86.33%
CHEMBL206	P03372	Estrogen receptor alpha	80.62%	97.64%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.13%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.11%	89.00%

Plants that contains it

• Yucca gloriosa

Cross-Links

• PubChem: 162878952
• LOTUS: LTS0120978
• wikiData: Q105117840