2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: 50d4c47c-d04c-4e6c-940b-83111be3ccd5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC(CC3C2(C4CCC5(C(C4CC3)CC(C5C(C)C(CC=C(C)C)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CC(CC3C2(C4CCC5(C(C4CC3)CC(C5C(C)C(CC=C(C)C)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O)O)O
• InChI: InChI=1S/C39H66O13/c1-17(2)7-10-25(42)18(3)29-26(50-37-35(48)33(46)31(44)27(16-40)51-37)15-24-22-9-8-20-13-21(41)14-28(39(20,6)23(22)11-12-38(24,29)5)52-36-34(47)32(45)30(43)19(4)49-36/h7,18-37,40-48H,8-16H2,1-6H3
• InChI Key: KBUNWQKEPKOCKM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₆O₁₃
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.45034216 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 2.70

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	96.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	94.90%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.67%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.47%	97.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.04%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.57%	97.25%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	91.27%	99.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.05%	100.00%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	89.66%	97.34%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.60%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.76%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.28%	91.24%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.26%	89.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.89%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.64%	95.36%
CHEMBL221	P23219	Cyclooxygenase-1	86.13%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.09%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.58%	86.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.41%	98.05%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	84.58%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	83.31%	95.93%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.21%	89.50%
CHEMBL2581	P07339	Cathepsin D	82.94%	98.95%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	82.72%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.93%	89.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.89%	91.03%
CHEMBL259	P32245	Melanocortin receptor 4	81.55%	95.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.52%	92.88%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.36%	82.50%

Plants that contains it

• Ornithogalum thyrsoides

Cross-Links

• PubChem: 163013864
• LOTUS: LTS0115638
• wikiData: Q105138532