1-[(3S,5S,8S,9R,10S,13R,14S,15R,16S,17S)-8,14,15,16-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

Details

• Internal ID: 79ae1169-9352-4440-b347-8b6eae5f8203
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[(3S,5S,8S,9R,10S,13R,14S,15R,16S,17S)-8,14,15,16-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• InChI: InChI=1S/C47H78O18/c1-21(48)37-39(52)43(53)47(55)45(37,7)14-12-32-44(6)13-11-27(16-26(44)10-15-46(32,47)54)62-35-20-31(57-9)42(25(5)61-35)65-34-18-29(50)40(23(3)60-34)63-33-17-28(49)41(24(4)59-33)64-36-19-30(56-8)38(51)22(2)58-36/h22-43,49-55H,10-20H2,1-9H3/t22-,23-,24-,25-,26+,27+,28-,29-,30+,31+,32-,33+,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46+,47-/m1/s1
• InChI Key: XUDWCWAZBHWJIA-DPQDMXTASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₈O₁₈
• Molecular Weight: 931.10 g/mol
• Exact Mass: 930.51881563 g/mol
• Topological Polar Surface Area (TPSA): 251.00 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	97.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.88%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.38%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.40%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.12%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.16%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.40%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.32%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.85%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.72%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.52%	94.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.29%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.19%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.14%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	82.94%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.26%	97.14%
CHEMBL5028	O14672	ADAM10	80.43%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.30%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.02%	99.23%

Plants that contains it

• Asclepias tuberosa

Cross-Links

• PubChem: 162960581
• LOTUS: LTS0126653
• wikiData: Q105342155