4a-[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-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

Details

• Internal ID: a53ebac1-b773-4cf4-83ec-12559a25b8f2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 4a-[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-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-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)CO)O)C)(C)C(=O)O)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)CO)O)C)(C)C(=O)O)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(2,41(60)61)17-23(48)22-7-8-27-44(3)11-10-28(51)45(4,20-50)26(44)9-12-47(27,6)46(22,5)14-16-48/h7,21,23-40,49-59H,8-20H2,1-6H3,(H,60,61)
• InChI Key: IDGBFYVSNABVRJ-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	97.70%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.59%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.14%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.01%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.99%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.94%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.88%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.46%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.30%	93.04%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.29%	81.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.41%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.17%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.31%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.11%	100.00%
CHEMBL5028	O14672	ADAM10	81.79%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	81.66%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.99%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.61%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.45%	94.33%
CHEMBL2916	O14746	Telomerase reverse transcriptase	80.38%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.28%	93.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.00%	96.90%

Plants that contains it

• Panax japonicus

Cross-Links

• PubChem: 72985299
• LOTUS: LTS0109440
• wikiData: Q105111323