3-[3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Details

• Internal ID: 188a8ff2-82a8-4ac8-8ba9-6d853b58b8c9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)C)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)C)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O
• InChI: InChI=1S/C37H58O11/c1-19-33(48-34-32(42)31(41)30(40)27(17-38)47-34)26(43-5)16-29(45-19)46-22-8-11-35(2)21(15-22)6-7-25-24(35)10-13-36(3)23(9-12-37(25,36)4)20-14-28(39)44-18-20/h14,19,21-27,29-34,38,40-42H,6-13,15-18H2,1-5H3
• InChI Key: LMZSCLAHNSQLBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₁₁
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.39791266 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 4.20

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	98.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.53%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.28%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.53%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.07%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.89%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.12%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.85%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.71%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.99%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.19%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.80%	95.89%
CHEMBL2581	P07339	Cathepsin D	84.30%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.63%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.54%	96.21%
CHEMBL1871	P10275	Androgen Receptor	82.80%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.23%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	81.31%	92.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.12%	97.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.20%	96.00%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 163046905
• LOTUS: LTS0146017
• wikiData: Q105154218