3-[(3S,5S,8S,9S,10R,11R,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Details

• Internal ID: 0c7b42dc-633d-458e-a078-5b264f94e0f4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5S,8S,9S,10R,11R,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)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]4[C@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O
• InChI: InChI=1S/C35H54O15/c1-15-29(50-31-27(42)25(40)24(39)21(13-36)49-31)26(41)28(43)30(47-15)48-17-4-7-32(2)23-19(5-8-34(32,44)11-17)35(45)9-6-18(16-10-22(38)46-14-16)33(35,3)12-20(23)37/h10,15,17-21,23-31,36-37,39-45H,4-9,11-14H2,1-3H3/t15-,17+,18-,19+,20-,21+,23-,24+,25-,26-,27+,28+,29-,30-,31-,32-,33-,34+,35+/m1/s1
• InChI Key: HZPHLEDGOKBFMS-ZJQWXRCCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₅
• Molecular Weight: 714.80 g/mol
• Exact Mass: 714.34627101 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: -1.60

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	99.19%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.03%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.90%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.77%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.55%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.11%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.93%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.65%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.37%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	91.29%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.97%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.30%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.12%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.60%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.58%	96.21%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.89%	81.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.70%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.36%	94.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.21%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	83.18%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.51%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.10%	90.00%

Plants that contains it

• Erysimum cuspidatum

Cross-Links

• PubChem: 162853640
• LOTUS: LTS0238722
• wikiData: Q105035784