[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: 30a3d0a4-584d-4f6a-b3ef-5f375e19a3b6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)(C(=O)C)O)C)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)O)OC)O)OC)OC)OC)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@@](CC4)(C(=O)C)O)C)O)O)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O)OC)O)OC)OC)OC)C
• InChI: InChI=1S/C54H86O20/c1-14-26(2)48(58)71-38-25-37-50(8)17-16-33(21-32(50)15-18-53(37,60)54(61)20-19-52(59,31(7)55)51(38,54)9)70-39-22-34(62-10)44(28(4)66-39)72-40-23-35(63-11)45(29(5)67-40)73-41-24-36(64-12)46(30(6)68-41)74-49-43(57)47(65-13)42(56)27(3)69-49/h14-15,27-30,33-47,49,56-57,59-61H,16-25H2,1-13H3/b26-14+/t27-,28-,29-,30-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46-,47+,49+,50+,51-,52-,53+,54-/m1/s1
• InChI Key: KIHAALAJJHCBAB-XXHGSSAGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₀
• Molecular Weight: 1055.20 g/mol
• Exact Mass: 1054.57124513 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: 2.10

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	97.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.56%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.14%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.87%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.66%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.14%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.22%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	85.21%	95.93%
CHEMBL255	P29275	Adenosine A2b receptor	85.20%	98.59%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.10%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.79%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.31%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.14%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.92%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.89%	99.23%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.64%	97.53%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.34%	97.25%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.02%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.65%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.33%	92.62%

Plants that contains it

• Araujia sericifera

Cross-Links

• PubChem: 10953210
• LOTUS: LTS0223509
• wikiData: Q105141515