[(3S,8R,10S,13R,14S,15R,16S,17R)-17-acetyl-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-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-16-(3-methylbutanoyloxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] benzoate

Details

• Internal ID: d4809052-8661-4439-a308-cdb8bac59c62
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8R,10S,13R,14S,15R,16S,17R)-17-acetyl-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-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-16-(3-methylbutanoyloxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] benzoate
• InChI: InChI=1S/C54H82O17/c1-27(2)23-39(56)68-47-42(28(3)55)53(8)22-20-35-36(54(53,60)49(47)71-50(59)32-15-13-12-14-16-32)18-17-33-24-34(19-21-52(33,35)7)67-40-25-37(61-9)45(30(5)64-40)69-41-26-38(62-10)46(31(6)65-41)70-51-44(58)48(63-11)43(57)29(4)66-51/h12-16,27,29-31,33-38,40-49,51,57-58,60H,17-26H2,1-11H3/t29?,30?,31?,33?,34-,35?,36+,37+,38+,40-,41-,42-,43+,44?,45+,46+,47-,48-,49+,51-,52-,53+,54+/m0/s1
• InChI Key: SPNCVPCCAKJODZ-GNCYRLBNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₂O₁₇
• Molecular Weight: 1003.20 g/mol
• Exact Mass: 1002.55520114 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 5.60

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	98.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.15%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.71%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.12%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.53%	91.49%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.35%	94.23%
CHEMBL5028	O14672	ADAM10	90.08%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	89.98%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.85%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.82%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.75%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.64%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.57%	96.00%
CHEMBL4208	P20618	Proteasome component C5	86.76%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.42%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.90%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.42%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.19%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.80%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.49%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.11%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.59%	83.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.21%	94.08%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.04%	81.11%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.70%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.53%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.12%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163088366
• LOTUS: LTS0108669
• wikiData: Q105257477