[14-[4-Hydroxy-5-sulfooxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hydrogen sulfate

Details

• Internal ID: d5b98005-5c11-4f73-80b2-c335603f9ca1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [14-[4-hydroxy-5-sulfooxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hydrogen sulfate
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OS(=O)(=O)O)OC6C(C(C(CO6)OS(=O)(=O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(=C)CO8
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OS(=O)(=O)O)OC6C(C(C(CO6)OS(=O)(=O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(=C)CO8
• InChI: InChI=1S/C38H58O18S2/c1-17-8-11-38(50-15-17)18(2)28-25(54-38)14-24-22-7-6-20-12-21(55-57(43,44)45)13-27(37(20,5)23(22)9-10-36(24,28)4)52-35-33(30(40)26(16-49-35)56-58(46,47)48)53-34-32(42)31(41)29(39)19(3)51-34/h6,18-19,21-35,39-42H,1,7-16H2,2-5H3,(H,43,44,45)(H,46,47,48)
• InChI Key: AYNJOZRDZXDVJY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₁₈S₂
• Molecular Weight: 867.00 g/mol
• Exact Mass: 866.30645734 g/mol
• Topological Polar Surface Area (TPSA): 280.00 Ų
• XlogP: 0.70

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
CHEMBL1994	P08235	Mineralocorticoid receptor	96.70%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	95.11%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.11%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.42%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.09%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.26%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.84%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.01%	94.45%
CHEMBL332	P03956	Matrix metalloproteinase-1	88.23%	94.50%
CHEMBL1937	Q92769	Histone deacetylase 2	87.82%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.45%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.16%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.94%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.91%	98.95%
CHEMBL5028	O14672	ADAM10	85.59%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.78%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	84.73%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.97%	97.09%
CHEMBL1871	P10275	Androgen Receptor	83.63%	96.43%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.78%	98.46%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.44%	96.90%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.10%	85.31%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.78%	93.40%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.47%	97.14%

Plants that contains it

• Ruscus colchicus

Cross-Links

• PubChem: 162936740
• LOTUS: LTS0236918
• wikiData: Q104921268