3-[(3S,5S,7S,8S,9S,10S,13R,14S,15R,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-7,14,15,16-tetrahydroxy-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: 5d3724f6-46ef-4c6f-901e-ba6c65411d13
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5S,7S,8S,9S,10S,13R,14S,15R,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-7,14,15,16-tetrahydroxy-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)OC2COC(C(C2O)O)OC3C(OC(CC3O)OC4CCC5(C6CCC7(C(C(C(C7(C6C(CC5C4)O)O)O)O)C8=CC(=O)OC8)C)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]6CC[C@@]7([C@H]([C@@H]([C@H]([C@@]7([C@@H]6[C@H](C[C@H]5C4)O)O)O)O)C8=CC(=O)OC8)C)C)C)O)O)O
• InChI: InChI=1S/C40H62O18/c1-15-28(44)31(47)33(49)37(55-15)57-23-14-53-36(32(48)29(23)45)58-34-16(2)54-25(12-22(34)42)56-19-5-7-38(3)18(10-19)11-21(41)27-20(38)6-8-39(4)26(17-9-24(43)52-13-17)30(46)35(50)40(27,39)51/h9,15-16,18-23,25-37,41-42,44-51H,5-8,10-14H2,1-4H3/t15-,16+,18+,19-,20-,21-,22-,23+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36-,37-,38-,39+,40+/m0/s1
• InChI Key: QZIQGKGBJXWEFK-RUJGMPRBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂O₁₈
• Molecular Weight: 830.90 g/mol
• Exact Mass: 830.39361512 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: -2.70

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	97.78%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.89%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.67%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.42%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.86%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.79%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.28%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.99%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.07%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.72%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.55%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.32%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	85.76%	94.75%
CHEMBL1871	P10275	Androgen Receptor	85.50%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.48%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.38%	92.94%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.79%	97.36%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.52%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.76%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.30%	95.89%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	80.59%	91.83%
CHEMBL4530	P00488	Coagulation factor XIII	80.42%	96.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.40%	91.38%
CHEMBL5028	O14672	ADAM10	80.11%	97.50%

Plants that contains it

• Ornithogalum nutans

Cross-Links

• PubChem: 163041933
• LOTUS: LTS0221480
• wikiData: Q105232083