Atvpstcocaqbsx-qbxfcdrgsa-

Details

• Internal ID: 61d37151-46e0-41cc-a8df-ec01860d602e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [(3R,4S,5R,6S)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4-hydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
• InChI: InChI=1S/C49H80O19/c1-21-30(54)33(57)35(59)40(62-21)66-37-32(56)26(63-22(2)51)19-61-42(37)65-28-11-13-49-20-48(49)15-14-45(7)39(24(53)17-46(45,8)27(48)16-23(52)38(49)43(28,3)4)47(9)12-10-29(67-47)44(5,6)68-41-36(60)34(58)31(55)25(18-50)64-41/h21,23-42,50,52-60H,10-20H2,1-9H3/t21-,23-,24-,25+,26+,27-,28-,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,41-,42-,45+,46-,47+,48-,49+/m0/s1
• InChI Key: ATVPSTCOCAQBSX-QBXFCDRGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₀O₁₉
• Molecular Weight: 973.10 g/mol
• Exact Mass: 972.52938032 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: 0.70

Synonyms

• InChI=1/C49H80O19/c1-21-30(54)33(57)35(59)40(62-21)66-37-32(56)26(63-22(2)51)19-61-42(37)65-28-11-13-49-20-48(49)15-14-45(7)39(24(53)17-46(45,8)27(48)16-23(52)38(49)43(28,3)4)47(9)12-10-29(67-47)44(5,6)68-41-36(60)34(58)31(55)25(18-50)64-41/h21,23-42,50,5

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	99.28%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.35%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.27%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.82%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.65%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.17%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	91.05%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.75%	86.33%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	90.36%	97.31%
CHEMBL2581	P07339	Cathepsin D	89.10%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	88.61%	95.38%
CHEMBL1914	P06276	Butyrylcholinesterase	88.39%	95.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.51%	96.21%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.20%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.80%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.68%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.59%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.12%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.65%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	84.04%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	84.01%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.74%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.34%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.33%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	82.04%	92.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.73%	97.86%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.73%	91.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.33%	92.94%
CHEMBL5028	O14672	ADAM10	80.87%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.08%	95.89%

Plants that contains it

• Astragalus ernestii

Cross-Links

• PubChem: 21668987
• LOTUS: LTS0123235
• wikiData: Q104918717