2-[3,5-Dihydroxy-2-(hydroxymethyl)-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: b9c8cdbb-c6db-4857-9d18-790f0a1367f1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)OC1
• InChI: InChI=1S/C39H64O14/c1-17-5-10-39(48-16-17)18(2)28-25(53-39)13-22-20-12-24(23-11-19(42)6-8-37(23,3)21(20)7-9-38(22,28)4)49-36-33(47)34(30(44)27(15-41)51-36)52-35-32(46)31(45)29(43)26(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3
• InChI Key: WCSHDNMAQJMTEO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₄
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.42960671 g/mol
• Topological Polar Surface Area (TPSA): 217.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.57%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.96%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.28%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	91.82%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.08%	100.00%
CHEMBL233	P35372	Mu opioid receptor	90.06%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.77%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	89.53%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.53%	94.45%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.19%	97.86%
CHEMBL5255	O00206	Toll-like receptor 4	89.07%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.04%	96.95%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	87.95%	92.78%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.26%	95.58%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.82%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.62%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.62%	96.21%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.52%	97.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.35%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.76%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.70%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.53%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.98%	97.28%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.00%	96.67%
CHEMBL259	P32245	Melanocortin receptor 4	81.60%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.31%	92.94%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.30%	92.88%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.11%	92.32%

Plants that contains it

• Camassia cusickii

Cross-Links

• PubChem: 163028860
• LOTUS: LTS0086055
• wikiData: Q105302058