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

Details

• Internal ID: 3198a58b-04fb-4890-b66f-faf73c972bf0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] propanoate
• SMILES (Canonical): CCC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)O
• SMILES (Isomeric): CCC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
• InChI: InChI=1S/C38H58O15/c1-5-25(40)51-23-14-38(47)22-7-6-19-13-20(8-10-36(19,3)21(22)9-11-37(38,4)27(23)18-12-26(41)48-16-18)50-34-32(46)30(44)33(17(2)49-34)53-35-31(45)29(43)28(42)24(15-39)52-35/h12,17,19-24,27-35,39,42-47H,5-11,13-16H2,1-4H3/t17-,19+,20-,21-,22+,23-,24+,27-,28+,29-,30-,31+,32+,33-,34-,35-,36-,37+,38-/m0/s1
• InChI Key: XRXCJPMZYAWJHD-RBXAQINMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₁₅
• Molecular Weight: 754.90 g/mol
• Exact Mass: 754.37757114 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: -0.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.31%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.48%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.79%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.89%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.55%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.15%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	90.09%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.89%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.26%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.73%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.09%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.07%	96.21%
CHEMBL4208	P20618	Proteasome component C5	83.85%	90.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.81%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.58%	96.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.29%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.85%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.71%	95.89%
CHEMBL1871	P10275	Androgen Receptor	81.38%	96.43%
CHEMBL2581	P07339	Cathepsin D	81.35%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.85%	96.77%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.39%	81.11%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.18%	85.83%

Plants that contains it

• Cryptostegia grandiflora

Cross-Links

• PubChem: 101158496
• LOTUS: LTS0115350
• wikiData: Q105340871