2-[4,5-Dihydroxy-6-[[14-hydroxy-15-[1-(4-hydroxy-5,5-dimethyloxolan-2-yl)ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: d03312ff-a47e-4aa8-9996-59c4a12c1d25
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-[4,5-dihydroxy-6-[[14-hydroxy-15-[1-(4-hydroxy-5,5-dimethyloxolan-2-yl)ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC45CC46CCC7(C(C(CC7(C6CCC5C3(C)C)C)O)C(C)C8CC(C(O8)(C)C)O)C)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC45CC46CCC7(C(C(CC7(C6CCC5C3(C)C)C)O)C(C)C8CC(C(O8)(C)C)O)C)CO)O)O)O
• InChI: InChI=1S/C42H70O13/c1-19(22-15-26(45)38(5,6)55-22)28-21(44)16-40(8)25-10-9-24-37(3,4)27(11-12-41(24)18-42(25,41)14-13-39(28,40)7)53-36-33(50)31(48)34(23(17-43)52-36)54-35-32(49)30(47)29(46)20(2)51-35/h19-36,43-50H,9-18H2,1-8H3
• InChI Key: RLXLKKJVUMVTBM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₃
• Molecular Weight: 783.00 g/mol
• Exact Mass: 782.48164228 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 2.70

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.42%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.10%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.63%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.40%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.74%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.07%	92.86%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.98%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.45%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	89.17%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.18%	95.89%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.98%	97.31%
CHEMBL3837	P07711	Cathepsin L	86.19%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.74%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.49%	97.29%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.99%	95.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.96%	95.83%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.92%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.73%	92.88%
CHEMBL2996	Q05655	Protein kinase C delta	84.28%	97.79%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.23%	97.47%
CHEMBL1914	P06276	Butyrylcholinesterase	83.88%	95.00%
CHEMBL299	P17252	Protein kinase C alpha	83.84%	98.03%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.56%	98.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.41%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.36%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.24%	92.62%
CHEMBL2581	P07339	Cathepsin D	82.16%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.14%	96.77%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.83%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.22%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.21%	96.21%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.74%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.60%	95.71%

Plants that contains it

• Corchorus depressus

Cross-Links

• PubChem: 85311770
• LOTUS: LTS0243630
• wikiData: Q104667649