[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate

Details

• Internal ID: 1c402c62-9fff-4b8b-bbfc-f1a29ed8d7d3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7C(CC=C6C5)C8(CCC(C8(C(C7OC(=O)C)OC(=O)CC(C)C)C)C(=O)C)O)C)C)C)C)O)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@@H]7[C@@H](CC=C6C5)[C@]8(CC[C@@H]([C@]8([C@@H]([C@H]7OC(=O)C)OC(=O)CC(C)C)C)C(=O)C)O)C)C)C)C)O)OC)O
• InChI: InChI=1S/C56H90O20/c1-26(2)21-40(59)73-52-50(71-32(8)58)44-36(56(62)20-18-35(27(3)57)55(52,56)10)16-15-33-22-34(17-19-54(33,44)9)72-41-23-37(63-11)47(29(5)67-41)74-42-24-38(64-12)48(30(6)68-42)75-43-25-39(65-13)49(31(7)69-43)76-53-46(61)51(66-14)45(60)28(4)70-53/h15,26,28-31,34-39,41-53,60-62H,16-25H2,1-14H3/t28-,29-,30-,31-,34+,35-,36-,37+,38+,39-,41+,42+,43+,44-,45-,46-,47-,48-,49-,50+,51-,52-,53+,54+,55+,56+/m1/s1
• InChI Key: DNBGHHQKCVFJFT-RCEBUZESSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₀O₂₀
• Molecular Weight: 1083.30 g/mol
• Exact Mass: 1082.60254526 g/mol
• Topological Polar Surface Area (TPSA): 241.00 Ų
• XlogP: 3.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.60%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.80%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.86%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.63%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.17%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.83%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.82%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.54%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.71%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	87.86%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	87.13%	97.79%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.65%	95.71%
CHEMBL5028	O14672	ADAM10	85.76%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.93%	89.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.91%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.89%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.39%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.38%	94.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.92%	92.78%
CHEMBL1937	Q92769	Histone deacetylase 2	82.89%	94.75%
CHEMBL5255	O00206	Toll-like receptor 4	82.56%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.71%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.50%	93.56%

Plants that contains it

• Hoya carnosa

Cross-Links

• PubChem: 162911813
• LOTUS: LTS0186847
• wikiData: Q104985454