3-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-11,14-dihydroxy-10,13-dimethyl-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: d5ea4f09-e873-42bf-8297-81a1b480b6c1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-11,14-dihydroxy-10,13-dimethyl-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(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3)CCC5C4C(CC6(C5(CCC6C7=CC(=O)OC7)O)C)O)C)C)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3)CCC5C4C(CC6(C5(CCC6C7=CC(=O)OC7)O)C)O)C)C)O)O)O
• InChI: InChI=1S/C35H54O13/c1-15-25(38)26(39)28(41)32(45-15)48-30-16(2)46-31(29(42)27(30)40)47-19-7-9-33(3)18(12-19)5-6-21-24(33)22(36)13-34(4)20(8-10-35(21,34)43)17-11-23(37)44-14-17/h11,15-16,18-22,24-32,36,38-43H,5-10,12-14H2,1-4H3
• InChI Key: JKJVDVVASXIAMQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₃
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.35644177 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -0.20

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	98.72%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.93%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.34%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.23%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.73%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.58%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.00%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.72%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.98%	92.94%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.97%	81.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.75%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.28%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.28%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.88%	91.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.83%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.65%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.25%	82.69%
CHEMBL2581	P07339	Cathepsin D	82.13%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	81.48%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.17%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.60%	95.89%

Plants that contains it

• Ornithogalum nutans

Cross-Links

• PubChem: 163036129
• LOTUS: LTS0068173
• wikiData: Q105130283