[(2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate

Details

• Internal ID: 46cd48e1-34e4-4acc-b004-aba00b137248
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
• InChI: InChI=1S/C44H72O15/c1-20-28(49)29(50)30(51)36(54-20)58-32-24(18-45)56-37(31(52)33(32)55-21(2)46)57-26-11-13-44-19-43(44)15-14-40(7)35(42(9)12-10-27(59-42)39(5,6)53)23(48)17-41(40,8)25(43)16-22(47)34(44)38(26,3)4/h20,22-37,45,47-53H,10-19H2,1-9H3/t20-,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,40+,41-,42+,43-,44+/m0/s1
• InChI Key: LGKAGWLVEGCQQV-IKTFSFPJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₂O₁₅
• Molecular Weight: 841.00 g/mol
• Exact Mass: 840.48712159 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 1.70

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	99.25%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.31%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.95%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.96%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.57%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.81%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.64%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.22%	97.09%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.46%	97.31%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.02%	95.58%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.06%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.70%	96.95%
CHEMBL204	P00734	Thrombin	86.21%	96.01%
CHEMBL340	P08684	Cytochrome P450 3A4	86.19%	91.19%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.76%	97.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.70%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.38%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.37%	95.50%
CHEMBL4683	Q12884	Fibroblast activation protein alpha	84.93%	93.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.93%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.78%	98.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.77%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.27%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.40%	89.50%
CHEMBL259	P32245	Melanocortin receptor 4	82.39%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.78%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.34%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.26%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.13%	95.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.36%	92.94%
CHEMBL1914	P06276	Butyrylcholinesterase	80.26%	95.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.10%	91.24%

Plants that contains it

• Astragalus verrucosus

Cross-Links

• PubChem: 162898508
• LOTUS: LTS0192016
• wikiData: Q105151410