4a-[6-[[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-formyl-10-hydroxy-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: 39da4e23-3da5-4b3f-9fe9-ce0384f6ac5e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 4a-[6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-formyl-10-hydroxy-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(C(OC(C2O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)O)C)(C)C(=O)O)O)O)O)CO)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)O)C)(C)C(=O)O)O)O)O)CO)O)O)O)O
• InChI: InChI=1S/C48H74O20/c1-21-29(52)32(55)34(57)39(64-21)67-37-31(54)24(18-49)65-38(36(37)59)63-19-25-30(53)33(56)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/h7,20-21,23-40,49,51-59H,8-19H2,1-6H3,(H,60,61)
• InChI Key: XJCFCDTXHQJUIM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₄O₂₀
• Molecular Weight: 971.10 g/mol
• Exact Mass: 970.47734475 g/mol
• Topological Polar Surface Area (TPSA): 329.00 Ų
• XlogP: 0.00

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	98.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.53%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.06%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.43%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.12%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.91%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.02%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.57%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.17%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.05%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.35%	93.00%
CHEMBL2581	P07339	Cathepsin D	84.18%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	83.81%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	82.94%	92.50%
CHEMBL5028	O14672	ADAM10	82.83%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.48%	95.17%
CHEMBL221	P23219	Cyclooxygenase-1	81.64%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.83%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.60%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.59%	93.04%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.39%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.38%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.30%	95.89%

Plants that contains it

• Eleutherococcus nodiflorus

Cross-Links

• PubChem: 162940971
• LOTUS: LTS0132992
• wikiData: Q105328854