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

Details

• Internal ID: 377f2059-0252-4c94-b286-d2fcb1e8476c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)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(CC[C@@H]5C6=CC(=O)OC6)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
• InChI: InChI=1S/C35H52O15/c1-15-24(38)26(40)28(42)30(47-15)48-18-5-9-34(32(44)50-31-29(43)27(41)25(39)22(13-36)49-31)17(12-18)3-4-21-20(34)6-8-33(2)19(7-10-35(21,33)45)16-11-23(37)46-14-16/h11,15,17-22,24-31,36,38-43,45H,3-10,12-14H2,1-2H3/t15-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27-,28+,29+,30-,31-,33+,34+,35-/m0/s1
• InChI Key: TZDYBTCOMXAYIA-AGHFGJGCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₁₅
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.33062095 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: -1.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.87%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.29%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.97%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.52%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	92.52%	81.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.06%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.71%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.25%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.73%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.71%	96.21%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.14%	93.04%
CHEMBL2581	P07339	Cathepsin D	86.10%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	85.21%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	84.91%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.73%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.70%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.67%	85.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.05%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.90%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.68%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.32%	90.00%

Plants that contains it

• Antiaris toxicaria

Cross-Links

• PubChem: 46872702
• LOTUS: LTS0179353
• wikiData: Q105268036