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

Details

• Internal ID: 89c6b01e-1f46-49fd-a8cb-08686cb06f86
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[4,5-dihydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC45CC46CCC7(C(C6CC(C5C3(C)C)OC8C(C(C(C(O8)CO)O)O)O)CC(C7C9(CCC(O9)C(C)(C)O)C)O)C)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC45CC46CCC7(C(C6CC(C5C3(C)C)OC8C(C(C(C(O8)CO)O)O)O)CC(C7C9(CCC(O9)C(C)(C)O)C)O)C)O)O)O)O)O
• InChI: InChI=1S/C46H76O18/c1-19-28(50)31(53)33(55)38(59-19)63-35-29(51)23(49)17-58-40(35)62-26-9-11-46-18-45(46)13-12-43(6)20(14-22(48)36(43)44(7)10-8-27(64-44)42(4,5)57)21(45)15-24(37(46)41(26,2)3)60-39-34(56)32(54)30(52)25(16-47)61-39/h19-40,47-57H,8-18H2,1-7H3
• InChI Key: GTFSNPKRIIBFJG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₆O₁₈
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.50316557 g/mol
• Topological Polar Surface Area (TPSA): 287.00 Ų
• XlogP: -0.20

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	98.89%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.86%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	97.00%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.82%	97.09%
CHEMBL1871	P10275	Androgen Receptor	93.49%	96.43%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.16%	96.21%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.02%	95.58%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.22%	97.36%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	89.84%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.78%	86.33%
CHEMBL204	P00734	Thrombin	89.16%	96.01%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	89.15%	97.31%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.00%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	88.86%	95.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.86%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.90%	92.94%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.75%	92.88%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	86.27%	97.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.78%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.87%	97.33%
CHEMBL3589	P55263	Adenosine kinase	84.73%	98.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.70%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	83.52%	99.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.11%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.69%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.04%	91.24%
CHEMBL2581	P07339	Cathepsin D	81.70%	98.95%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.41%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.12%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.29%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.23%	94.00%

Plants that contains it

• Astragalus sieversianus

Cross-Links

• PubChem: 162896651
• LOTUS: LTS0078974
• wikiData: Q105018597