2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 3e84fbb2-ed80-4125-9c55-16b9fa8fdbeb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)OC11CCC(=C)CO1
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)OC11CCC(=C)CO1
• InChI: InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h20-47,51-63H,1,5-18H2,2-4H3
• InChI Key: SJHIBFXOMDDLAA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀O₂₃
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.50903879 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: -2.00

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	98.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.44%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.80%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	93.99%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.67%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	92.30%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.27%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.75%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.90%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	86.73%	95.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.81%	96.77%
CHEMBL233	P35372	Mu opioid receptor	85.43%	97.93%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.19%	97.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.17%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.37%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.32%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	84.21%	93.18%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.47%	95.58%
CHEMBL2996	Q05655	Protein kinase C delta	82.18%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.16%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.02%	92.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.95%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.24%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.21%	86.33%

Plants that contains it

• Chlorophytum borivilianum

Cross-Links

• PubChem: 56660455
• LOTUS: LTS0272791
• wikiData: Q105254297