2-[4-Hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-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: f8f870a7-511f-4af7-95b4-7667829a4eb9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-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)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
• InChI: InChI=1S/C45H75NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h19-42,46-54H,7-18H2,1-6H3
• InChI Key: BIUGDAPKHAWFIT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₅NO₁₅
• Molecular Weight: 870.10 g/mol
• Exact Mass: 869.51367069 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 1.90

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	98.57%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.63%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.57%	91.11%
CHEMBL233	P35372	Mu opioid receptor	94.02%	97.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.62%	89.05%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	93.50%	97.31%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.85%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.72%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.79%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.44%	96.21%
CHEMBL237	P41145	Kappa opioid receptor	90.80%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.62%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.62%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.97%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.79%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	86.93%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.76%	95.89%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	86.57%	96.67%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.07%	95.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.91%	97.86%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.42%	95.36%
CHEMBL2996	Q05655	Protein kinase C delta	85.32%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.20%	92.86%
CHEMBL204	P00734	Thrombin	85.09%	96.01%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.46%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.37%	94.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.82%	96.38%
CHEMBL4581	P52732	Kinesin-like protein 1	83.30%	93.18%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.96%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.77%	98.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.90%	89.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.68%	98.99%

Plants that contains it

• Solanum dulcamara
• Solanum tuberosum

Cross-Links

• PubChem: 163008514
• LOTUS: LTS0053369
• wikiData: Q104936793