2-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-(3,4,5-trihydroxyoxan-2-yl)oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 665e997b-1b0c-4e67-a352-90ba9081c586
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-(3,4,5-trihydroxyoxan-2-yl)oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(O9)CO)O)O)C)(C)OC1C(C(C(CO1)O)O)O)C
• SMILES (Isomeric): CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(O9)CO)O)O)C)(C)OC1C(C(C(CO1)O)O)O)C
• InChI: InChI=1S/C52H84O22/c1-22(2)14-23-15-50(7,74-43-37(62)32(57)25(56)19-65-43)42-24-8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-49(30,6)51(24)20-52(42,73-23)66-21-51)70-46-41(72-44-38(63)34(59)27(17-54)68-44)40(35(60)28(18-55)69-46)71-45-39(64)36(61)33(58)26(16-53)67-45/h14,23-46,53-64H,8-13,15-21H2,1-7H3
• InChI Key: KKXTYLIJLMOZCW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₂₂
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.54542430 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: 0.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.43%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.44%	96.61%
CHEMBL325	Q13547	Histone deacetylase 1	93.46%	95.92%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.92%	91.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.16%	98.75%
CHEMBL226	P30542	Adenosine A1 receptor	88.86%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.12%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.84%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.60%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.96%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.72%	97.28%
CHEMBL2581	P07339	Cathepsin D	85.97%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.93%	89.05%
CHEMBL237	P41145	Kappa opioid receptor	85.75%	98.10%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.74%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.23%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.13%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.80%	89.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.04%	97.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.89%	95.89%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.54%	97.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.43%	97.14%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.35%	97.53%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.39%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.30%	92.94%
CHEMBL3589	P55263	Adenosine kinase	81.35%	98.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.19%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.19%	99.17%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.55%	91.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.37%	94.33%

Plants that contains it

• Bacopa monnieri

Cross-Links

• PubChem: 73171920
• LOTUS: LTS0083882
• wikiData: Q105142428