(3S,5R,8R,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,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: 97569641-7b48-4567-977c-b2030bf69a12
• 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,12R,13S,14S,17R)-12,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,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)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)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]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C=O)O)O)O
• InChI: InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-7-28(13-30)16(10-17)3-4-19-20(28)11-21(31)27(2)18(6-8-29(19,27)36)15-9-22(32)37-12-15/h9,13-14,16-21,23-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18+,19+,20-,21+,23-,24+,25+,26-,27-,28+,29-/m0/s1
• InChI Key: ZZECMXKPIDHLJI-IFEMWZBOSA-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: -1.20

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	98.10%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.39%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.10%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.39%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.97%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.85%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.80%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.68%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.65%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.98%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.93%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.53%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.57%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.91%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.73%	81.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.38%	99.23%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.83%	91.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.41%	92.86%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	82.18%	98.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.05%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	81.91%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.01%	94.00%

Plants that contains it

• Antiaris toxicaria

Cross-Links

• PubChem: 73352256
• LOTUS: LTS0245578
• wikiData: Q105386721