2-[[6,14-Dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: 108cecc2-2b9e-45e5-a8ff-49fec30364aa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-[[6,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC3C4(CC(C(C4(CCC35CC56C2C(C(CC6)O)(C)C)C)C7(CCC(O7)C(C)(C)O)C)O)C)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CC3C4(CC(C(C4(CCC35CC56C2C(C(CC6)O)(C)C)C)C7(CCC(O7)C(C)(C)O)C)O)C)O)O)O
• InChI: InChI=1S/C36H60O9/c1-18-24(39)25(40)26(41)29(43-18)44-20-15-21-33(7)16-19(37)27(34(8)11-10-23(45-34)31(4,5)42)32(33,6)13-14-35(21)17-36(35)12-9-22(38)30(2,3)28(20)36/h18-29,37-42H,9-17H2,1-8H3
• InChI Key: LMXZSKHOEAQAHJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₉
• Molecular Weight: 636.90 g/mol
• Exact Mass: 636.42373349 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 3.30

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	98.39%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.22%	97.25%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.73%	83.57%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	94.07%	97.31%
CHEMBL240	Q12809	HERG	93.18%	89.76%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.37%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.17%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.90%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.35%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	90.07%	95.38%
CHEMBL284	P27487	Dipeptidyl peptidase IV	89.92%	95.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.43%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.07%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.18%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.98%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.81%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.75%	95.58%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.37%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.70%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.23%	94.45%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.01%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.69%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.31%	92.86%
CHEMBL1977	P11473	Vitamin D receptor	83.28%	99.43%
CHEMBL1871	P10275	Androgen Receptor	83.12%	96.43%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.75%	85.31%
CHEMBL226	P30542	Adenosine A1 receptor	82.64%	95.93%
CHEMBL1741186	P51449	Nuclear receptor ROR-gamma	81.07%	99.17%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.97%	92.50%
CHEMBL1914	P06276	Butyrylcholinesterase	80.33%	95.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.31%	97.86%
CHEMBL204	P00734	Thrombin	80.07%	96.01%

Plants that contains it

• Astragalus coluteocarpus

Cross-Links

• PubChem: 14730910
• LOTUS: LTS0094844
• wikiData: Q105154179