[(3S,5R,10S,13R,14S,16S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-methoxy-6-methyl-5-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

Details

• Internal ID: 24ee80e1-395e-4cc4-b6f8-68cdfb97a24a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(3S,5R,10S,13R,14S,16S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-methoxy-6-methyl-5-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC7CC(C(C(O7)C)OC8(C(C(C(C(O8)CO)O)O)O)O)OC
• SMILES (Isomeric): CC1C(C(CC(O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC7CC(C(C(O7)C)O[C@]8([C@H](C([C@@H](C(O8)CO)O)O)O)O)OC
• InChI: InChI=1S/C44H68O18/c1-20-38(60-34-16-29(54-6)39(21(2)57-34)62-44(53)40(51)37(50)36(49)31(18-45)61-44)28(47)15-33(56-20)59-25-9-11-41(4)24(14-25)7-8-27-26(41)10-12-42(5)35(23-13-32(48)55-19-23)30(58-22(3)46)17-43(27,42)52/h13,20-21,24-31,33-40,45,47,49-53H,7-12,14-19H2,1-6H3/t20?,21?,24-,25+,26?,27?,28?,29?,30+,31?,33?,34?,35+,36-,37?,38?,39?,40+,41+,42-,43+,44-/m1/s1
• InChI Key: LWTOTTFLBGDRLO-YPHKVCFSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₁₈
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.44056532 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: -0.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.41%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.46%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.88%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.97%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.60%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.34%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.18%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.16%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.47%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.31%	94.33%
CHEMBL2996	Q05655	Protein kinase C delta	86.77%	97.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.85%	91.07%
CHEMBL5028	O14672	ADAM10	85.81%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.37%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	84.63%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.10%	95.89%
CHEMBL204	P00734	Thrombin	84.09%	96.01%
CHEMBL2581	P07339	Cathepsin D	83.46%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.31%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.06%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.82%	92.62%
CHEMBL1871	P10275	Androgen Receptor	82.28%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.84%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.34%	96.21%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.99%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	80.91%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.57%	97.14%

Plants that contains it

• Cryptostegia grandiflora

Cross-Links

• PubChem: 162817514
• LOTUS: LTS0182163
• wikiData: Q105158590