3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-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: 68d6985f-83cf-414d-8046-a40e371d6463
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-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(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)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]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C35H54O14/c1-16-29(49-31-27(41)25(39)24(38)22(14-36)48-31)26(40)28(42)30(46-16)47-18-4-8-32(2)20-5-9-33(3)19(17-12-23(37)45-15-17)7-11-35(33,44)21(20)6-10-34(32,43)13-18/h12,16,18-22,24-31,36,38-44H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+/m1/s1
• InChI Key: GRCYPVCUUUYXBK-LASIUSNFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₄
• Molecular Weight: 698.80 g/mol
• Exact Mass: 698.35135639 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -1.50

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	99.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.02%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.74%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	94.71%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.49%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.40%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.12%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.82%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.53%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.49%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.43%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.02%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.44%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.98%	94.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.12%	93.04%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.98%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.18%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.74%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.42%	90.00%

Plants that contains it

• Antiaris toxicaria
• Carex distachya
• Erysimum cheiranthoides

Cross-Links

• PubChem: 10747265
• LOTUS: LTS0029153
• wikiData: Q105290938