[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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: 8dd9028d-254e-4bd3-8ae1-e262d1ee12c0
• 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,16S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([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)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C37H56O15/c1-16-32(52-34-30(44)28(42)27(41)24(14-38)51-34)29(43)31(45)33(48-16)50-20-7-9-35(3)19(12-20)5-6-22-21(35)8-10-36(4)26(18-11-25(40)47-15-18)23(49-17(2)39)13-37(22,36)46/h11,16,19-24,26-34,38,41-46H,5-10,12-15H2,1-4H3/t16-,19+,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37-/m0/s1
• InChI Key: HAPQAPVIZTWVQY-CYDZYUISSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₆O₁₅
• Molecular Weight: 740.80 g/mol
• Exact Mass: 740.36192108 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: -0.80

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	99.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.30%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.83%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.59%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.85%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.95%	97.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.73%	81.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.63%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.74%	85.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.43%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.94%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.82%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.65%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.80%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.70%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.00%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.00%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.65%	94.33%
CHEMBL4208	P20618	Proteasome component C5	82.81%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.21%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	80.60%	94.75%
CHEMBL5028	O14672	ADAM10	80.46%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.43%	96.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.40%	93.04%

Plants that contains it

• Cryptostegia grandiflora

Cross-Links

• PubChem: 101158495
• LOTUS: LTS0084813
• wikiData: Q105024985