8a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: 1ce26780-4775-406f-8c45-27f1a05504fc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 8a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C(=O)O)O)C)(C)CO)O)O)O)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C(=O)O)O)C)(C)CO)O)O)O)CO)O)O)O
• InChI: InChI=1S/C48H76O20/c1-21-29(52)31(54)34(57)39(64-21)67-37-24(18-49)65-38(36(59)33(37)56)63-19-25-30(53)32(55)35(58)40(66-25)68-42(62)48-15-13-43(2,20-50)17-23(48)22-7-8-26-44(3)11-10-28(51)47(6,41(60)61)27(44)9-12-46(26,5)45(22,4)14-16-48/h7,21,23-40,49-59H,8-20H2,1-6H3,(H,60,61)
• InChI Key: BXUJFVCLKLXFAT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₂₀
• Molecular Weight: 973.10 g/mol
• Exact Mass: 972.49299481 g/mol
• Topological Polar Surface Area (TPSA): 332.00 Ų
• XlogP: -0.40

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	98.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.41%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.50%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.94%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.64%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.72%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.54%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.73%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.02%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.60%	95.56%
CHEMBL5028	O14672	ADAM10	82.41%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.29%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.05%	96.61%
CHEMBL2581	P07339	Cathepsin D	80.88%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.81%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.19%	96.90%

Plants that contains it

• Eleutherococcus japonicus

Cross-Links

• PubChem: 73035186
• LOTUS: LTS0100595
• wikiData: Q104948376