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

Details

• Internal ID: a4865f4d-b89d-44ad-94a4-ffa3f251f229
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-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-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)C=CC6=CC=CC=C6)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC
• SMILES (Isomeric): CC1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C/C6=CC=CC=C6)C)OC)O[C@H]7C[C@H]([C@@H](C(O7)C)O[C@H]8C([C@H]([C@@H](C(O8)C)O[C@H]9C([C@H]([C@@H](C(O9)CO)O)O)O)OC)O)OC
• InChI: InChI=1S/C57H84O22/c1-28-47(77-42-25-36(69-8)48(29(2)72-42)78-52-46(64)50(70-9)49(30(3)73-52)79-51-45(63)44(62)43(61)37(27-58)75-51)35(68-7)24-41(71-28)74-34-18-19-53(5)33(23-34)17-20-56(66)38(53)26-39(76-40(60)16-15-32-13-11-10-12-14-32)54(6)55(65,31(4)59)21-22-57(54,56)67/h10-17,28-30,34-39,41-52,58,61-67H,18-27H2,1-9H3/b16-15+/t28?,29?,30?,34-,35+,36+,37?,38?,39+,41-,42-,43+,44-,45?,46?,47+,48+,49+,50+,51-,52-,53-,54+,55+,56-,57+/m0/s1
• InChI Key: CBAZUPHAXPSNQN-ABANGKNFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₈₄O₂₂
• Molecular Weight: 1121.30 g/mol
• Exact Mass: 1120.54542430 g/mol
• Topological Polar Surface Area (TPSA): 307.00 Ų
• XlogP: 1.00

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	99.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.32%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.69%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.86%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.59%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.64%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.33%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.64%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.97%	97.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.96%	94.62%
CHEMBL5028	O14672	ADAM10	89.29%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	88.51%	95.93%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.75%	94.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.65%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.92%	94.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.19%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.62%	97.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.30%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.92%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.09%	92.62%

Plants that contains it

• Oxystelma esculentum

Cross-Links

• PubChem: 163040658
• LOTUS: LTS0224158
• wikiData: Q104952158