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

Details

• Internal ID: 7ab7b30f-3900-4e1a-a586-790cd150db83
• 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] 1,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COS(=O)(=O)O)OS(=O)(=O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COS(=O)(=O)O)OS(=O)(=O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
• InChI: InChI=1S/C36H58O17S2/c1-18-9-12-36(30(42)52-29-26(41)25(40)24(39)21(16-37)51-29)14-13-33(4)19(27(36)35(18,6)43)7-8-23-31(2)15-20(38)28(53-55(47,48)49)32(3,17-50-54(44,45)46)22(31)10-11-34(23,33)5/h7,18,20-29,37-41,43H,8-17H2,1-6H3,(H,44,45,46)(H,47,48,49)
• InChI Key: DFXHRBSEENKJFW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₁₇S₂
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.31154272 g/mol
• Topological Polar Surface Area (TPSA): 301.00 Ų
• XlogP: 1.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.33%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.29%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.46%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.27%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.93%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.26%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	88.70%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.61%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.31%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.02%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	86.35%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.26%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.99%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.76%	91.07%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.60%	95.83%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.58%	96.90%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.63%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	83.24%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.91%	86.92%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.62%	95.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.90%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.41%	97.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.13%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.43%	100.00%

Plants that contains it

• Melissa officinalis

Cross-Links

• PubChem: 162939743
• LOTUS: LTS0173491
• wikiData: Q104978377