[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-12-acetyloxy-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

Details

• Internal ID: 46ef05fe-bb1b-4ac7-9cbb-35452bffd996
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-12-acetyloxy-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4C(C(C5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)OC(=O)C)OC(=O)C)C)OC)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)O)OC
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4[C@@H]([C@H]([C@@]5([C@H](CC[C@@]5([C@@]4(CC=C3C2)O)O)C(=O)C)C)OC(=O)C)OC(=O)C)C)OC)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC
• InChI: InChI=1S/C52H82O23/c1-22(54)30-14-17-52(62)50(30,8)46(70-27(6)56)44(69-26(5)55)45-49(7)15-13-29(18-28(49)12-16-51(45,52)61)71-34-19-31(63-9)40(23(2)66-34)73-35-20-32(64-10)41(24(3)67-35)74-48-39(60)43(65-11)42(25(4)68-48)75-47-38(59)37(58)36(57)33(21-53)72-47/h12,23-25,29-48,53,57-62H,13-21H2,1-11H3/t23-,24-,25-,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51+,52-/m1/s1
• InChI Key: KVOZRVMOWBNUAK-XWGVYNNUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₃
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.52468886 g/mol
• Topological Polar Surface Area (TPSA): 313.00 Ų
• XlogP: -0.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.23%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.18%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.44%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	92.43%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.52%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.15%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.51%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.04%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.86%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.00%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.71%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	85.05%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.15%	95.56%
CHEMBL5028	O14672	ADAM10	83.67%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.38%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.42%	97.79%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.24%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.21%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.15%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.12%	94.33%

Plants that contains it

• Hoya carnosa

Cross-Links

• PubChem: 11804232
• LOTUS: LTS0070510
• wikiData: Q105146641