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

Details

• Internal ID: 022b59e7-cec0-4ab9-88bb-e65dc046ea60
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,5R)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)O)O)O)OCC2C(C(C(C(O2)OC3CCC4(C(C3)CCC5C4CCC6(C5(CCC6C7=CC(=O)OC7)O)C)C)O)O)O
• SMILES (Isomeric): CC1[C@@H](C(C([C@H](O1)O)O)O)OCC2[C@@H](C(C([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3)CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)O)O)O
• InChI: InChI=1S/C35H54O13/c1-16-30(27(39)28(40)31(42)46-16)45-15-23-25(37)26(38)29(41)32(48-23)47-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(36)44-14-17/h12,16,18-23,25-32,37-43H,4-11,13-15H2,1-3H3/t16?,18-,19-,20+,21?,22?,23?,25-,26?,27?,28?,29?,30-,31-,32+,33-,34+,35-/m0/s1
• InChI Key: ZBNBSIKYLONGAI-CCECJFCVSA-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: 0.00

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	98.77%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.38%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.84%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.41%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.09%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.31%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.67%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.90%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.08%	95.56%
CHEMBL1871	P10275	Androgen Receptor	88.99%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.26%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	87.88%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.91%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.85%	85.14%
CHEMBL5255	O00206	Toll-like receptor 4	84.29%	92.50%
CHEMBL2581	P07339	Cathepsin D	84.04%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.42%	81.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.18%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.17%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.50%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.35%	96.21%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.13%	93.04%
CHEMBL5957	P21589	5'-nucleotidase	80.75%	97.78%

Plants that contains it

• Erysimum cheiri

Cross-Links

• PubChem: 28373
• LOTUS: LTS0234000
• wikiData: Q105370716