2-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: cfd3b602-b3f0-486e-8ed5-2f5ca82907cc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C
• SMILES (Isomeric): CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C
• InChI: InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3
• InChI Key: PSOUXXNNRFNUAY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₁₀
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.43429817 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 3.00

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.14%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.81%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.54%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.36%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	92.94%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	92.64%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	91.98%	92.98%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.65%	89.05%
CHEMBL259	P32245	Melanocortin receptor 4	91.12%	95.38%
CHEMBL1871	P10275	Androgen Receptor	89.57%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.13%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.94%	96.77%
CHEMBL1914	P06276	Butyrylcholinesterase	88.51%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.42%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.08%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	87.91%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.02%	86.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.33%	97.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.00%	94.45%
CHEMBL1977	P11473	Vitamin D receptor	83.67%	99.43%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.37%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.37%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.96%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.79%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.54%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.39%	95.89%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.38%	96.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.31%	96.90%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.35%	95.58%

Plants that contains it

• Panax japonicus
• Panax vietnamensis

Cross-Links

• PubChem: 73816108
• LOTUS: LTS0105490
• wikiData: Q105214307