[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

Details

• Internal ID: 12932aa5-aaf8-4475-bbe8-777e78a673f6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(3S,5R,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
• InChI: InChI=1S/C31H46O11/c1-15(33)40-21-12-31(38)20-5-4-17-11-18(41-28-27(37)26(36)25(35)22(13-32)42-28)6-8-29(17,2)19(20)7-9-30(31,3)24(21)16-10-23(34)39-14-16/h10,17-22,24-28,32,35-38H,4-9,11-14H2,1-3H3/t17-,18+,19+,20-,21-,22-,24+,25-,26+,27-,28-,29+,30-,31+/m1/s1
• InChI Key: SXKRANMZCBZUAS-WCKCINRWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₆O₁₁
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.30401228 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 0.30

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%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.50%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.64%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.60%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.41%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.13%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.03%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.80%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.56%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	86.07%	92.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.81%	94.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.29%	94.33%
CHEMBL2581	P07339	Cathepsin D	83.98%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.22%	94.62%
CHEMBL220	P22303	Acetylcholinesterase	82.63%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.35%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.63%	96.21%
CHEMBL4208	P20618	Proteasome component C5	81.05%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.52%	89.00%
CHEMBL5028	O14672	ADAM10	80.46%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.32%	95.89%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.20%	81.11%

Plants that contains it

• Adenium obesum

Cross-Links

• PubChem: 162959154
• LOTUS: LTS0218980
• wikiData: Q105263177