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

Details

• Internal ID: 754015f2-ec64-4cf2-b04e-574d4b6b04d7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate
• InChI: InChI=1S/C57H86O22/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/h10-17,28-31,34-39,41-52,58-59,61-67H,18-27H2,1-9H3/b16-15-/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+,57-/m1/s1
• InChI Key: BKDNFSUKSZWGQG-ZVTXUQRFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₈₆O₂₂
• Molecular Weight: 1123.30 g/mol
• Exact Mass: 1122.56107437 g/mol
• Topological Polar Surface Area (TPSA): 310.00 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	99.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.67%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.72%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.41%	96.00%
CHEMBL2581	P07339	Cathepsin D	96.60%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.76%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.69%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.82%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.78%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	92.25%	94.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.22%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.13%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.22%	94.08%
CHEMBL5028	O14672	ADAM10	90.40%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.95%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	89.58%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.40%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.01%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.62%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.20%	93.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.92%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.86%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	82.13%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.70%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.02%	100.00%

Plants that contains it

• Marsdenia tomentosa

Cross-Links

• PubChem: 100998577
• LOTUS: LTS0116672
• wikiData: Q104937520