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

Details

• Internal ID: 35d7ae13-7e9e-407a-b10f-dd8007a8f854
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6(C5CCC7(C6(C(=O)C(C7C8=CC(=O)OC8)O)O)C)O)C)C)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@H](C4)CC[C@@]6([C@@H]5CC[C@]7([C@@]6(C(=O)[C@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)C)C)O)O)O
• InChI: InChI=1S/C40H60O18/c1-16-27(43)30(46)32(48)36(55-16)57-22-15-53-35(31(47)28(22)44)58-33-17(2)54-25(13-21(33)41)56-20-6-8-37(3)19(12-20)5-10-39(50)23(37)7-9-38(4)26(18-11-24(42)52-14-18)29(45)34(49)40(38,39)51/h11,16-17,19-23,25-33,35-36,41,43-48,50-51H,5-10,12-15H2,1-4H3/t16-,17+,19-,20-,21-,22+,23+,25-,26-,27-,28-,29-,30+,31+,32+,33+,35-,36-,37-,38+,39-,40+/m0/s1
• InChI Key: VJNFAORJYPIPHR-RKTGMACKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₀O₁₈
• Molecular Weight: 828.90 g/mol
• Exact Mass: 828.37796506 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: -2.50

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	98.41%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.17%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.27%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.86%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.67%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.05%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.08%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	90.97%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.87%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.80%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.68%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.88%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.56%	96.77%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.30%	91.38%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	86.28%	91.83%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.92%	99.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.06%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.01%	95.56%
CHEMBL4530	P00488	Coagulation factor XIII	83.53%	96.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.81%	89.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.26%	90.71%
CHEMBL4208	P20618	Proteasome component C5	80.93%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.68%	91.19%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.39%	93.10%

Plants that contains it

• Ornithogalum nutans

Cross-Links

• PubChem: 162929783
• LOTUS: LTS0108685
• wikiData: Q105287382