2-[2-[4,5-Dihydroxy-2-[[14-hydroxy-15-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: ec326c05-a55a-4afd-bc9e-3ed777a54b7b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-[[14-hydroxy-15-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(COC3OC4CCC56CC57CCC8(C(C(CC8(C7CC(C6C4(C)C)OC9C(C(C(C(O9)CO)O)O)O)C)O)C1(CCC(C(O1)(C)C)O)C)C)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(COC3OC4CCC56CC57CCC8(C(C(CC8(C7CC(C6C4(C)C)OC9C(C(C(C(O9)CO)O)O)O)C)O)C1(CCC(C(O1)(C)C)O)C)C)O)O)O)O)O)O)O
• InChI: InChI=1S/C52H86O22/c1-21-30(58)34(62)36(64)42(68-21)72-39-32(60)24(56)19-67-45(39)73-38-31(59)23(55)18-66-44(38)71-29-10-12-52-20-51(52)14-13-48(6)40(50(8)11-9-28(57)47(4,5)74-50)22(54)16-49(48,7)27(51)15-25(41(52)46(29,2)3)69-43-37(65)35(63)33(61)26(17-53)70-43/h21-45,53-65H,9-20H2,1-8H3
• InChI Key: VNTICNLJYQEOPW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₆O₂₂
• Molecular Weight: 1063.20 g/mol
• Exact Mass: 1062.56107437 g/mol
• Topological Polar Surface Area (TPSA): 346.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.53%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.49%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.10%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.93%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.27%	97.25%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.04%	83.57%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.54%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.82%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.06%	92.94%
CHEMBL3589	P55263	Adenosine kinase	89.51%	98.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.79%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.11%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.35%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.27%	91.24%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.65%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.57%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.53%	96.95%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.81%	97.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.17%	95.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.86%	95.83%
CHEMBL220	P22303	Acetylcholinesterase	80.82%	94.45%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.62%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.47%	86.92%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.21%	96.21%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.01%	92.88%

Plants that contains it

• Astragalus aureus
• Astragalus icmadophilus

Cross-Links

• PubChem: 163042174
• LOTUS: LTS0211545
• wikiData: Q105289911