[8a-(hydroxymethyl)-4,6a,6b,12,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-4-yl]methyl hydrogen sulfate

Details

• Internal ID: 4ca51626-253f-41d2-ae6c-65dd63da34ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [8a-(hydroxymethyl)-4,6a,6b,12,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-4-yl]methyl hydrogen sulfate
• SMILES (Canonical): CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1COC6C(C(C(C(O6)CO)O)O)O)CO)C)C)(C)COS(=O)(=O)O)OC7C(C(C(C(O7)CO)O)O)O)C
• SMILES (Isomeric): CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1COC6C(C(C(C(O6)CO)O)O)O)CO)C)C)(C)COS(=O)(=O)O)OC7C(C(C(C(O7)CO)O)O)O)C
• InChI: InChI=1S/C42H70O17S/c1-21-22(18-55-36-34(50)32(48)30(46)24(16-43)57-36)8-13-42(19-45)15-14-40(4)23(29(21)42)6-7-27-38(2)11-10-28(59-37-35(51)33(49)31(47)25(17-44)58-37)39(3,20-56-60(52,53)54)26(38)9-12-41(27,40)5/h8,21,23-37,43-51H,6-7,9-20H2,1-5H3,(H,52,53,54)
• InChI Key: VRXLMRYLHSMGKK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₇S
• Molecular Weight: 879.10 g/mol
• Exact Mass: 878.43337193 g/mol
• Topological Polar Surface Area (TPSA): 291.00 Ų
• XlogP: 1.40

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	95.92%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.65%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.33%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.92%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.32%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.16%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.62%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.57%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.48%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.13%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.67%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.75%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.43%	95.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.80%	97.53%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.81%	97.14%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.50%	96.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.32%	95.83%
CHEMBL3401	O75469	Pregnane X receptor	81.68%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.06%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.03%	89.00%

Plants that contains it

• Zygophyllum fabago

Cross-Links

• PubChem: 74929147
• LOTUS: LTS0229494
• wikiData: Q105292032