[5-hydroxy-2-[6-[[17-(1-hydroxyethyl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate

Details

• Internal ID: a00d8aa6-f927-4c94-a62a-158b14de519e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [5-hydroxy-2-[6-[[17-(1-hydroxyethyl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(C6C(C)O)OC7C(C(C(C(O7)COS(=O)(=O)O)O)O)O)C)C)C)OC(=O)C)OC)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(C6C(C)O)OC7C(C(C(C(O7)COS(=O)(=O)O)O)O)O)C)C)C)OC(=O)C)OC)O
• InChI: InChI=1S/C43H70O19S/c1-19(44)32-28(60-40-36(49)35(48)34(47)30(61-40)18-55-63(50,51)52)16-27-25-10-9-23-15-24(11-13-42(23,5)26(25)12-14-43(27,32)6)59-31-17-29(53-7)37(21(3)56-31)62-41-39(58-22(4)45)38(54-8)33(46)20(2)57-41/h9,19-21,24-41,44,46-49H,10-18H2,1-8H3,(H,50,51,52)
• InChI Key: CAKCYMTUTWWVMM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₀O₁₉S
• Molecular Weight: 923.10 g/mol
• Exact Mass: 922.42320117 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 1.10

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	99.33%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	97.54%	95.89%
CHEMBL2581	P07339	Cathepsin D	97.00%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	96.52%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.09%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.71%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.38%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.30%	91.11%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.87%	85.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.02%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.61%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	89.99%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.06%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.11%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.77%	93.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.33%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.31%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.13%	91.19%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.07%	94.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.74%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.02%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.86%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.60%	92.78%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.50%	94.33%
CHEMBL255	P29275	Adenosine A2b receptor	83.37%	98.59%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.03%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.55%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.51%	96.38%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.20%	94.97%
CHEMBL5028	O14672	ADAM10	82.08%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.77%	96.90%
CHEMBL1871	P10275	Androgen Receptor	81.66%	96.43%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.00%	91.03%

Plants that contains it

• Periploca graeca

Cross-Links

• PubChem: 73003622
• LOTUS: LTS0069467
• wikiData: Q104951443