2-[4-Hydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 638c8898-356f-4a79-a4a7-df8eadfe4c44
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[4-hydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C(C4)CCC6C5CCC7(C6CC8C7C(C(=CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O8)(C)O)C)C)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C(C4)CCC6C5CCC7(C6CC8C7C(C(=CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O8)(C)O)C)C)CO)O)O)O
• InChI: InChI=1S/C51H84O22/c1-20(19-65-45-38(60)37(59)34(56)29(17-52)70-45)7-10-31-51(6,64)44-28(69-31)16-27-25-9-8-23-15-24(11-13-49(23,4)26(25)12-14-50(27,44)5)68-48-43(73-47-40(62)36(58)33(55)22(3)67-47)41(63)42(30(18-53)71-48)72-46-39(61)35(57)32(54)21(2)66-46/h10,20-30,32-48,52-64H,7-9,11-19H2,1-6H3
• InChI Key: LBLFKZKGYZPTGD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₄O₂₂
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.54542430 g/mol
• Topological Polar Surface Area (TPSA): 346.00 Ų
• XlogP: -1.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.07%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.94%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.11%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.92%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.37%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.14%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.33%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.00%	97.29%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.78%	91.71%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.55%	89.05%
CHEMBL4581	P52732	Kinesin-like protein 1	84.37%	93.18%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.07%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	83.92%	98.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.55%	96.21%
CHEMBL2996	Q05655	Protein kinase C delta	83.32%	97.79%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.61%	95.58%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.95%	96.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.64%	98.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.60%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.52%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.08%	92.94%

Plants that contains it

• Allium tuberosum

Cross-Links

• PubChem: 73109811
• LOTUS: LTS0075067
• wikiData: Q105149428