3-[(3S,5R,8R,9S,10S,11R,13R,14S,16S,17R)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-11,14,16-trihydroxy-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: 6008cd3c-bf3a-4b87-930d-bf0a727ade83
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5R,8R,9S,10S,11R,13R,14S,16S,17R)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-11,14,16-trihydroxy-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)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)O)C)O)O)OC7C(C(CO7)(CO)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)O)C)O)O)O[C@H]7[C@@H]([C@](CO7)(CO)O)O
• InChI: InChI=1S/C34H52O14/c1-15-27(48-30-28(41)33(42,13-35)14-45-30)25(39)26(40)29(46-15)47-18-6-7-31(2)17(9-18)4-5-19-24(31)20(36)10-32(3)23(16-8-22(38)44-12-16)21(37)11-34(19,32)43/h8,15,17-21,23-30,35-37,39-43H,4-7,9-14H2,1-3H3/t15-,17+,18-,19+,20+,21-,23-,24+,25-,26+,27-,28-,29-,30-,31-,32+,33+,34-/m0/s1
• InChI Key: TVRDYHSDMKKOLA-JLYYMVIHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₂O₁₄
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.33570633 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -1.60

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	98.20%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.40%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	97.12%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.99%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.31%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.18%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.72%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.71%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.21%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.33%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.09%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.46%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.40%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.51%	82.69%
CHEMBL2581	P07339	Cathepsin D	87.37%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.91%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.81%	97.25%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.02%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.70%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.32%	99.23%
CHEMBL4530	P00488	Coagulation factor XIII	83.38%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.23%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.89%	96.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.62%	96.38%
CHEMBL1871	P10275	Androgen Receptor	81.04%	96.43%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.68%	91.38%

Plants that contains it

• Ornithogalum nutans

Cross-Links

• PubChem: 163047701
• LOTUS: LTS0025544
• wikiData: Q105265507