(3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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: d08813ac-4e54-4587-89a6-ae213109130d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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)OC2C(OC(CC2O)OC3CCC4(C5CCC6(C(C(CC6(C5CCC4(C3)O)O)O)C7=CC(=O)OC7)C)C=O)C)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H]([C@H](C[C@@]6([C@@H]5CC[C@@]4(C3)O)O)O)C7=CC(=O)OC7)C)C=O)C)O)O)O
• InChI: InChI=1S/C35H52O14/c1-16-27(40)28(41)29(42)31(47-16)49-30-17(2)46-25(11-22(30)37)48-19-4-8-33(15-36)20-5-7-32(3)26(18-10-24(39)45-14-18)23(38)13-35(32,44)21(20)6-9-34(33,43)12-19/h10,15-17,19-23,25-31,37-38,40-44H,4-9,11-14H2,1-3H3/t16-,17+,19-,20-,21+,22-,23-,25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35-/m0/s1
• InChI Key: MHYLKEFVKYIVGV-RZIQYQQBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₁₄
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.33570633 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: -1.80

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	97.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.77%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.66%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.12%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.29%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.17%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.02%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.44%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.46%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.96%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.87%	85.14%
CHEMBL2581	P07339	Cathepsin D	86.55%	98.95%
CHEMBL1871	P10275	Androgen Receptor	83.63%	96.43%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.49%	94.78%
CHEMBL4208	P20618	Proteasome component C5	82.33%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.36%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.94%	93.40%

Plants that contains it

• Erysimum cheiranthoides

Cross-Links

• PubChem: 101689887
• LOTUS: LTS0140031
• wikiData: Q105164411