[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 2841f5d4-27b6-4a3c-b24d-0646e05d5199
• 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] 9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OS(=O)(=O)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
• SMILES (Isomeric): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OS(=O)(=O)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
• InChI: InChI=1S/C36H56O13S/c1-31(2)13-14-36(30(43)48-29-28(42)27(41)26(40)21(17-37)47-29)20(15-31)19-7-8-23-32(3)11-10-25(49-50(44,45)46)33(4,18-38)22(32)9-12-34(23,5)35(19,6)16-24(36)39/h7,18,20-29,37,39-42H,8-17H2,1-6H3,(H,44,45,46)
• InChI Key: HKHKIMGSFJYRTB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₁₃S
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.34416301 g/mol
• Topological Polar Surface Area (TPSA): 226.00 Ų
• XlogP: 3.30

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	95.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.92%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.13%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.11%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.50%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.08%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.91%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	86.50%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.18%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.80%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.58%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.43%	96.77%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.05%	89.44%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.29%	96.21%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.99%	85.31%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.76%	94.33%
CHEMBL5028	O14672	ADAM10	81.53%	97.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.46%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.02%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.62%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.57%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.21%	94.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.03%	89.67%

Plants that contains it

• Gypsophila perfoliata

Cross-Links

• PubChem: 163076416
• LOTUS: LTS0200099
• wikiData: Q105029647