3-[(2-O-Acetyl-6-deoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxy-7,8-epoxycard-20(22)-enolide

Details

• Internal ID: e81c3a9a-3f67-4723-a2cd-eb35549c7270
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(2S,5R)-5-hydroxy-2-[[(1R,3S,5S,7S,10S,14R,18R)-18-hydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C46C(O6)CC3C2)O)C7=CC(=O)OC7)C)C)OC(=O)C)OC)O
• SMILES (Isomeric): CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)C[C@H]4[C@@]5(C3CC[C@]6([C@@]5(CCC6C7=CC(=O)OC7)O)C)O4)C)OC(=O)C)OC)O
• InChI: InChI=1S/C32H46O10/c1-16-25(35)26(37-5)27(40-17(2)33)28(39-16)41-20-6-9-29(3)19(13-20)14-23-32(42-23)22(29)8-10-30(4)21(7-11-31(30,32)36)18-12-24(34)38-15-18/h12,16,19-23,25-28,35-36H,6-11,13-15H2,1-5H3/t16?,19-,20-,21?,22?,23-,25+,26?,27?,28+,29-,30+,31+,32+/m0/s1
• InChI Key: BTRWTSHCXGFFFL-BHOXJZAHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆O₁₀
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.30909766 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: 1.80

Synonyms

• 3-[(2-O-Acetyl-6-deoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxy-7,8-epoxycard-20(22)-enolide

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.73%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.17%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.94%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.16%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.53%	81.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.33%	100.00%
CHEMBL2581	P07339	Cathepsin D	92.63%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.07%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.87%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.64%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.69%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.69%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.58%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.28%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	85.15%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.15%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.10%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.86%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.08%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	82.62%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	80.98%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.71%	92.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.43%	100.00%

Plants that contains it

• Cerbera manghas

Cross-Links

• PubChem: 32944
• LOTUS: LTS0180504
• wikiData: Q104945822