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

Details

• Internal ID: aa4f07bd-3fe5-476c-828d-d361d1a56ff1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(3S,5R,8S,9R,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@H]4[C@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC
• InChI: InChI=1S/C44H68O17/c1-20-39(60-34-16-29(53-6)40(21(2)56-34)61-41-38(51)37(50)36(49)31(18-45)59-41)28(47)15-33(55-20)58-25-9-11-42(4)24(14-25)7-8-27-26(42)10-12-43(5)35(23-13-32(48)54-19-23)30(57-22(3)46)17-44(27,43)52/h13,20-21,24-31,33-41,45,47,49-52H,7-12,14-19H2,1-6H3/t20-,21-,24-,25+,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37+,38-,39-,40-,41+,42+,43-,44+/m1/s1
• InChI Key: SGGQTRPBTCNENJ-QTFVUQLRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₁₇
• Molecular Weight: 869.00 g/mol
• Exact Mass: 868.44565070 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 0.70

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	98.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.80%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.71%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.65%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.41%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.55%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.91%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.12%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.92%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	87.19%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.00%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.69%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.46%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.00%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.61%	96.77%
CHEMBL2581	P07339	Cathepsin D	83.49%	98.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.32%	97.33%
CHEMBL5028	O14672	ADAM10	82.95%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.89%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.88%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.47%	96.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.55%	92.62%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.50%	81.11%

Plants that contains it

• Cryptostegia grandiflora

Cross-Links

• PubChem: 636879
• LOTUS: LTS0225498
• wikiData: Q105252302