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

Details

• Internal ID: fda0e1e0-8e22-4232-b8c2-37c47cc9d7f9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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)OC)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O)O
• InChI: InChI=1S/C30H44O10/c1-16-23(33)24(34)25(37-3)26(39-16)40-18-4-9-28(15-31)20-5-8-27(2)19(17-12-22(32)38-14-17)7-11-30(27,36)21(20)6-10-29(28,35)13-18/h12,15-16,18-21,23-26,33-36H,4-11,13-14H2,1-3H3
• InChI Key: ZEAWEMXGXZEQGD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₁₀
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.29344760 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: -0.10

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	98.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.82%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.57%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.29%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.36%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.05%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.96%	95.89%
CHEMBL4208	P20618	Proteasome component C5	87.48%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.40%	92.94%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.40%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.61%	89.00%
CHEMBL1871	P10275	Androgen Receptor	85.36%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.20%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.69%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.36%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	83.47%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.98%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.81%	97.14%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.60%	94.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.55%	91.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.51%	94.00%

Plants that contains it

• Antiaris toxicaria

Cross-Links

• PubChem: 56681501
• LOTUS: LTS0248220
• wikiData: Q105372997