[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetyloxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: ae8e2ab8-c2bb-4709-87b4-0dff62a73e59
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetyloxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(CC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C)C)C)C2C1(C)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): CC1C(CC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C)C)C)C2C1(C)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)O
• InChI: InChI=1S/C49H78O20/c1-21-24(53)17-49(43(61)69-41-36(60)34(58)32(56)27(19-51)66-41)16-15-46(6)23(39(49)48(21,8)62)9-10-29-45(5)13-12-30(44(3,4)28(45)11-14-47(29,46)7)67-42-38(64-22(2)52)37(25(54)20-63-42)68-40-35(59)33(57)31(55)26(18-50)65-40/h9,21,24-42,50-51,53-60,62H,10-20H2,1-8H3
• InChI Key: LXFTUROBVOXYOC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₈O₂₀
• Molecular Weight: 987.10 g/mol
• Exact Mass: 986.50864487 g/mol
• Topological Polar Surface Area (TPSA): 321.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.15%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.20%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.90%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.39%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.12%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.29%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.00%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.94%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.27%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.22%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	84.21%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.01%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.95%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.73%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.71%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.31%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.17%	94.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.53%	95.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.38%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.21%	95.89%

Plants that contains it

• Ilex crenata

Cross-Links

• PubChem: 85099168
• LOTUS: LTS0052637
• wikiData: Q105158820