6-[2-[[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-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 5b3bf6a7-bab0-4155-88fd-5edb8ca15b2c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[2-[[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-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-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)C)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)C)(C)C)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)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C59H94O27/c1-23-32(62)34(64)39(69)50(79-23)84-45-27(20-60)80-48(42(72)38(45)68)78-22-28-33(63)35(65)40(70)51(81-28)86-53(76)59-17-15-54(2,3)19-25(59)24-9-10-30-56(6)13-12-31(55(4,5)29(56)11-14-58(30,8)57(24,7)16-18-59)82-49-43(73)44(26(61)21-77-49)83-52-41(71)36(66)37(67)46(85-52)47(74)75/h9,23,25-46,48-52,60-73H,10-22H2,1-8H3,(H,74,75)
• InChI Key: MXMNDRGSVFASPP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₄O₂₇
• Molecular Weight: 1235.40 g/mol
• Exact Mass: 1234.59824772 g/mol
• Topological Polar Surface Area (TPSA): 430.00 Ų
• XlogP: -1.00

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	98.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.25%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.43%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.52%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.49%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.14%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.87%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.72%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.31%	95.17%
CHEMBL226	P30542	Adenosine A1 receptor	87.94%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.54%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.53%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.85%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	83.15%	92.50%
CHEMBL5028	O14672	ADAM10	83.12%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.74%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.37%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.30%	99.17%

Plants that contains it

• Akebia quinata

Cross-Links

• PubChem: 74079258
• LOTUS: LTS0192347
• wikiData: Q105174346