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

Details

• Internal ID: 18fd0f48-bc22-48cd-bc8b-2764e7e968ed
• 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,10R,13R,14S,16R,17R)-14,16-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)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](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C=O)O)O)O
• InChI: InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20+,22-,23-,24+,25+,26+,27+,28+,29-/m0/s1
• InChI Key: ARANEVHRNOGYRH-SXOXOOMASA-N
• Popularity: 0 references 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: -0.60

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	97.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.73%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.17%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.51%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.40%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.05%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.02%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.99%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.24%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.96%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.86%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.42%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.90%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.80%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.98%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.97%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	81.66%	94.75%
CHEMBL4208	P20618	Proteasome component C5	80.70%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.26%	94.00%

Plants that contains it

• Adonis vernalis
• Oenanthe aquatica

Cross-Links

• PubChem: 163000313
• LOTUS: LTS0245568
• wikiData: Q104947868