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

Details

• Internal ID: 449e3eaf-f45f-4f8e-85a1-d2ef69e98c07
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 5-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3H-furan-2-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CCC(=O)O6)O)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O
• 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=CCC(=O)O6)O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(15-36)47-32)21(37)13-26(44-16)45-18-8-10-33(2)17(12-18)4-5-20-19(33)9-11-34(3)27(22(38)14-35(20,34)43)23-6-7-25(39)46-23/h6,16-22,24,26-32,36-38,40-43H,4-5,7-15H2,1-3H3/t16-,17-,18+,19+,20-,21+,22+,24-,26+,27-,28-,29+,30-,31-,32+,33+,34-,35+/m1/s1
• InChI Key: AIJHPPMWZRAZIT-LFIRPIIZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₃
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.35644177 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 0.60

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	97.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.37%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.80%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.07%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.62%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	93.11%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.71%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.36%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.99%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.60%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.92%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.50%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.08%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.88%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.99%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.42%	92.50%
CHEMBL1871	P10275	Androgen Receptor	80.06%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.00%	99.23%

Plants that contains it

• Digitalis lanata

Cross-Links

• PubChem: 163041716
• LOTUS: LTS0143138
• wikiData: Q104667929