(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-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: 8aea9cc8-843e-4946-854f-2371f7463689
• 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,17R)-14-hydroxy-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(CCC5C6=CC(=O)OC6)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(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)O)O
• InChI: InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,21+,23-,24+,25+,26+,27+,28+,29-/m0/s1
• InChI Key: QITDIWRKOXBKAM-ZJWFJJOWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₉
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.28288291 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 0.70

Synonyms

• CHEMBL1169679

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	98.28%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.35%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.80%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.25%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.16%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.54%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.21%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.19%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.08%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.92%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.58%	81.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.74%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.58%	89.00%
CHEMBL4208	P20618	Proteasome component C5	87.33%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.19%	90.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.28%	85.14%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.11%	91.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.92%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.74%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.33%	99.23%

Plants that contains it

• Antiaris toxicaria

Cross-Links

• PubChem: 49799516
• LOTUS: LTS0028564
• wikiData: Q104388056