3-[(3S,5S,8R,9S,10R,13R,14S,17S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Details

• Internal ID: e00b4c26-c1b1-46cc-9f18-e2896bbc77e4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)O)OC)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)OC)O
• InChI: InChI=1S/C30H46O9/c1-16-23(32)25(36-4)24(33)26(38-16)39-18-5-9-27(2)20-6-10-28(3)19(17-13-22(31)37-15-17)8-12-30(28,35)21(20)7-11-29(27,34)14-18/h13,16,18-21,23-26,32-35H,5-12,14-15H2,1-4H3/t16-,18+,19+,20+,21-,23+,24-,25+,26+,27-,28-,29+,30+/m1/s1
• InChI Key: MABTYQWWFMMYTE-BOZNPWMFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₉
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.31418304 g/mol
• Topological Polar Surface Area (TPSA): 135.00 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	98.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.63%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.25%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.92%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.41%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.68%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.68%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.87%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.67%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.01%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.28%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.25%	97.36%
CHEMBL2581	P07339	Cathepsin D	86.07%	98.95%
CHEMBL1871	P10275	Androgen Receptor	85.19%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.16%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.33%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	83.22%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.77%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.76%	90.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.12%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.37%	82.69%

Plants that contains it

• Strophanthus emini

Cross-Links

• PubChem: 162947449
• LOTUS: LTS0206615
• wikiData: Q105160262