Strophalloside

Details

• Internal ID: fa43a62a-9d42-4bae-8779-99c819b91996
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)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)O
• InChI: InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,22-,23-,24-,25+,26-,27+,28+,29+/m1/s1
• InChI Key: HULMNSIAKWANQO-ABOSTDGNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₁₀
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.27779753 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: -0.70

Synonyms

• DTXSID401317296
• (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	39.8 nM	Potency	via Super-PRED
CHEMBL1293232	Q16637	Survival motor neuron protein	223.9 nM; 281.8 nM	Potency; Potency	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.54%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.71%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.08%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.68%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.84%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.43%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.12%	97.09%
CHEMBL4208	P20618	Proteasome component C5	87.97%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.26%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.16%	95.89%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.24%	90.24%
CHEMBL2581	P07339	Cathepsin D	86.05%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.99%	92.94%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.78%	91.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.42%	96.77%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.94%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.61%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	81.15%	95.93%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.11%	94.78%
CHEMBL1871	P10275	Androgen Receptor	80.04%	96.43%

Plants that contains it

• Antiaris toxicaria
• Streblus asper

Cross-Links

• PubChem: 23618277
• LOTUS: LTS0125409
• wikiData: Q105033898